Science.gov

Sample records for crystallographic space groups

  1. Crystallographic point groups of five-dimensional space. 1. Their elements and their subgroups.

    PubMed

    Veysseyre, R; Veysseyre, H

    2002-09-01

    The purpose of this work is to introduce a method with a view to obtaining the crystallographic point groups of five-dimensional space, i.e. the subgroups of the holohedries of these space crystal families. This paper is specifically devoted to numerical analysis, whereas the following ones deal with some applications to crystallography. These results have been obtained through a collaboration between two teams: H. Veysseyre (Institut Supérieur des Matériaux) for the numerical analysis, R. Veysseyre, D. Weigel and Th. Phan (Ecole Centrale Paris) for the crystallographic part.

  2. Crystallographic Groups, Groupoids, and Orbifolds

    SciTech Connect

    Johnson, C.K.

    2000-09-11

    In this note, We first discuss the relationship among crystallographic lattice groups, space groups, and point groups by using a short exact sequence, then in footnotes indicate the classification of those groups. We then introduce screw and glide groupoids as an extension of point groups in a new exact sequence, and list the one-translational-dimension screw and glide groupoids, which require torus and truncated cylinder projection representations in addition to the spherical projection used for point groups. We then briefly discuss the two and three translational dimension groupoids associated with the remaining point groups. Examples of space groups and their groupoid based nomenclature, which is mainly the extended Hermana-Mauguin international crystallographic nomenclature system plus a specific type of coset decomposition, are then given. Next the crystallographic orbifolds are defined and some application problems associated with orbifolds discussed. Finally, the derivation of might be called orbifoldoids is suggested as future research.

  3. Orbits of crystallographic embedding of non-crystallographic groups and applications to virology.

    PubMed

    Twarock, Reidun; Valiunas, Motiejus; Zappa, Emilio

    2015-11-01

    The architecture of infinite structures with non-crystallographic symmetries can be modelled via aperiodic tilings, but a systematic construction method for finite structures with non-crystallographic symmetry at different radial levels is still lacking. This paper presents a group theoretical method for the construction of finite nested point sets with non-crystallographic symmetry. Akin to the construction of quasicrystals, a non-crystallographic group G is embedded into the point group P of a higher-dimensional lattice and the chains of all G-containing subgroups are constructed. The orbits of lattice points under such subgroups are determined, and it is shown that their projection into a lower-dimensional G-invariant subspace consists of nested point sets with G-symmetry at each radial level. The number of different radial levels is bounded by the index of G in the subgroup of P. In the case of icosahedral symmetry, all subgroup chains are determined explicitly and it is illustrated that these point sets in projection provide blueprints that approximate the organization of simple viral capsids, encoding information on the structural organization of capsid proteins and the genomic material collectively, based on two case studies. Contrary to the affine extensions previously introduced, these orbits endow virus architecture with an underlying finite group structure, which lends itself better to the modelling of dynamic properties than its infinite-dimensional counterpart.

  4. From direct-space discrepancy functions to crystallographic least squares.

    PubMed

    Giacovazzo, Carmelo

    2015-01-01

    Crystallographic least squares are a fundamental tool for crystal structure analysis. In this paper their properties are derived from functions estimating the degree of similarity between two electron-density maps. The new approach leads also to modifications of the standard least-squares procedures, potentially able to improve their efficiency. The role of the scaling factor between observed and model amplitudes is analysed: the concept of unlocated model is discussed and its scattering contribution is combined with that arising from the located model. Also, the possible use of an ancillary parameter, to be associated with the classical weight related to the variance of the observed amplitudes, is studied. The crystallographic discrepancy factors, basic tools often combined with least-squares procedures in phasing approaches, are analysed. The mathematical approach here described includes, as a special case, the so-called vector refinement, used when accurate estimates of the target phases are available.

  5. The analysis of crystallographic symmetry types in finite groups

    NASA Astrophysics Data System (ADS)

    Sani, Atikah Mohd; Sarmin, Nor Haniza; Adam, Nooraishikin; Zamri, Siti Norziahidayu Amzee

    2014-06-01

    Undeniably, it is human nature to prefer objects which are considered beautiful. Most consider beautiful as perfection, hence they try to create objects which are perfectly balance in shape and patterns. This creates a whole different kind of art, the kind that requires an object to be symmetrical. This leads to the study of symmetrical objects and pattern. Even mathematicians and ethnomathematicians are very interested with the essence of symmetry. One of these studies were conducted on the Malay traditional triaxial weaving culture. The patterns derived from this technique are symmetrical and this allows for further research. In this paper, the 17 symmetry types in a plane, known as the wallpaper groups, are studied and discussed. The wallpaper groups will then be applied to the triaxial patterns of food cover in Malaysia.

  6. Novel Kac-Moody-type affine extensions of non-crystallographic Coxeter groups

    NASA Astrophysics Data System (ADS)

    Dechant, Pierre-Philippe; Bœhm, Céline; Twarock, Reidun

    2012-07-01

    Motivated by recent results in mathematical virology, we present novel asymmetric {Z}[\\tau ]-integer-valued affine extensions of the non-crystallographic Coxeter groups H2, H3 and H4 derived in a Kac-Moody-type formalism. In particular, we show that the affine reflection planes which extend the Coxeter group H3 generate (twist) translations along two-, three- and five-fold axes of icosahedral symmetry, and we classify these translations in terms of the Fibonacci recursion relation applied to different start values. We thus provide an explanation of previous results concerning affine extensions of icosahedral symmetry in a Coxeter group context, and extend this analysis to the case of the non-crystallographic Coxeter groups H2 and H4. These results will enable new applications of group theory in physics (quasicrystals), biology (viruses) and chemistry (fullerenes).

  7. Crystallographic Information Resources

    ERIC Educational Resources Information Center

    Glasser, Leslie

    2016-01-01

    Crystallographic information provides the fundamental basis for understanding the properties and behavior of materials. This data, such as chemical composition, unit cell dimensions, space group, and atomic positions, derives from the primary literature--that is, from published experimental measurement or theoretical calculation. Although the…

  8. Crystallographic topology and its applications

    SciTech Connect

    Johnson, C.K.; Burnett, M.N.; Dunbar, W.D.

    1996-10-01

    Geometric topology and structural crystallography concepts are combined to define a new area we call Structural Crystallographic Topology, which may be of interest to both crystallographers and mathematicians. In this paper, we represent crystallographic symmetry groups by orbifolds and crystal structures by Morse - functions. The Morse function uses mildly overlapping Gaussian thermal-motion probability density functions centered on atomic sites to form a critical net with peak, pass, pale, and pit critical points joined into a graph by density gradient-flow separatrices. Critical net crystal structure drawings can be made with the ORTEP-III graphics pro- An orbifold consists of an underlying topological space with an embedded singular set that represents the Wyckoff sites of the crystallographic group. An orbifold for a point group, plane group, or space group is derived by gluing together equivalent edges or faces of a crystallographic asymmetric unit. The critical-net-on-orbifold model incorporates the classical invariant lattice complexes of crystallography and allows concise quotient-space topological illustrations to be drawn without the repetition that is characteristic of normal crystal structure drawings.

  9. Coset spaces for quantum groups

    NASA Astrophysics Data System (ADS)

    Skoda, Zoran

    Consideration of symmetries often simplifies problems in physics and geometry. Quantum groups are analogues of groups, and they can describe a novel kind of symmetry. We view them as objects of noncommutative geometry. They may act on algebras of noncommutative or quantum observables. We propose a theory of coset spaces for quantum groups in the language of coactions of Hopf algebras and analyse an example which should be thought as a quantum group analogue of the flag variety. In the classical case the flag variety is the coset space of the special linear group modulo its Borel subgroup of lower triangular matrices. We introduce and study a notion of localized coinvariants; the quantum group coset space is viewed as a system of algebras of localized coinvariants, equipped with a quantum version of the locally trivial principal bundle where the total space is described by the quantum special linear group and the base space is described by the system of algebras of localized coinvariants. We use quasideterminants, the commutation relations between the quantum minors and the noncommutative Gauss decomposition to formulate and prove the main results. We apply our axiomatization of quantum group fibre bundles to obtain a generalization of a concept of Perelomov coherent states to the Hopf algebra setting and obtain the corresponding resolution of unity formula.

  10. Platinum Group Thiophenoxyimine Complexes: Syntheses,Crystallographic and Computational Studies of Structural Properties

    SciTech Connect

    Krinsky, Jamin L.; Arnold, John; Bergman, Robert G.

    2006-10-03

    Monomeric thiosalicylaldiminate complexes of rhodium(I) and iridium(I) were prepared by ligand transfer from the homoleptic zinc(II) species. In the presence of strongly donating ligands, the iridium complexes undergo insertion of the metal into the imine carbon-hydrogen bond. Thiophenoxyketimines were prepared by non-templated reaction of o-mercaptoacetophenone with anilines, and were complexed with rhodium(I), iridium(I), nickel(II) and platinum(II). X-ray crystallographic studies showed that while the thiosalicylaldiminate complexes display planar ligand conformations, those of the thiophenoxyketiminates are strongly distorted. Results of a computational study were consistent with a steric-strain interpretation of the difference in preferred ligand geometries.

  11. Renormalization group in internal space

    SciTech Connect

    Polonyi, J.; Sailer, K.

    2005-01-15

    Renormalization group in the internal space consists of the gradual change of the coupling constants. Functional evolution equations corresponding to the change of the mass or the coupling constant are presented in the framework of a scalar model. The evolution in the mass which yields the functional generalization of the Callan-Symanzik equation for the one-particle irreducible effective action is given in its renormalized, cutoff-independent form. The evolution of the coupling constant generates an evolution equation for the two-particle irreducible effective action.

  12. Position and Orientation Distributions for Non-Reversal Random Walks using Space-Group Fourier Transforms

    PubMed Central

    Skliros, Aris; Park, Wooram; Chirikjian, Gregory S.

    2010-01-01

    This paper presents an efficient group-theoretic approach for computing the statistics of non-reversal random walks (NRRW) on lattices. These framed walks evolve on proper crystallographic space groups. In a previous paper we introduced a convolution method for computing the statistics of NRRWs in which the convolution product is defined relative to the space-group operation. Here we use the corresponding concept of the fast Fourier transform for functions on crystallographic space groups together with a non-Abelian version of the convolution theorem. We develop the theory behind this technique and present numerical results for two-dimensional and three-dimensional lattices (square, cubic and diamond). In order to verify our results, the statistics of the end-to-end distance and the probability of ring closure are calculated and compared with results obtained in the literature for the random walks for which closed-form expressions exist. PMID:21037950

  13. Crystallographic evidence of sulfate evaporites in the Kromberg Formation, Onverwacht Group, South Africa

    SciTech Connect

    Fisher, G.L.; Lowe, D.R.

    1985-01-01

    The 3.5 Ga Kromberg Formation of the Onverwacht Group, Barberton Greenstone Belt, South Africa, includes a basal silicified shallow-water evaporite sequence deposited in a series of small fault-bounded basins. Other early Archean replaced and recrystallized evaporites have been interpreted to have included both primary gypsum and aragonite based on general crystal morphology and the overall similarity of these units to Phanerozoic evaporites. Crystal interfacial angle measurements, however, have not been widely reported to support interpretations of primary mineralogy. Although the primary evaporite minerals in the Kromberg Formation have been replaced by chert and druzy megaquartz, interfacial angles of silicified pseudohexagonal, prismatic to bladed crystals can be measured with a contact goniometer. Measurement of angles between the six prism faces display a biomodal distribution about 55/sup 0/ and 69/sup 0/. Within individual crystals, these angles show a general arrangement of two at 69/sup 0/ separated by sets of two angles at 55/sup 0/. These relationships closely resemble those of gypsum which has four angles of (010) (120)=55.75/sup 0/ and two of (120) (120)-68.50/sup 0/. No evidence has been found for the existence of aragonite which has six angles of (110) (110)=60/sup 0/. Textural and geometric crystal comparisons of these silicified crystals with Messinian algal-related selenite and modern gypsum support the proposal of a gypsum precursor. The common presence of gypsum in this and other greenstone belts suggests that the early Archean ocean may have been at or near saturation with respect to sulfate.

  14. Crystallographic interpretation of Galois symmetries for magnetic pentagonal ring

    NASA Astrophysics Data System (ADS)

    Milewski, J.; Lulek, T.; Łabuz, M.

    2017-03-01

    Galois symmetry of exact Bethe Ansatz eigenstates for the magnetic pentagonal ring within the XXX model are investigated by a comparison with crystallographic constructions of space groups. It follows that the arithmetic symmetry of Bethe parameters for the interior of the Brillouin zone admits crystallographic interpretation, in terms of the periodic square Z2 ×Z2 , that is the two-dimensional crystal lattice with Born-Karman period two in both directions.

  15. Crystallographic Oxide Phase Identification of Char Deposits Obtained from Space Shuttle Columbia Window Debris

    NASA Technical Reports Server (NTRS)

    Olivas, J. D.; Wright, M. C.; Christoffersen, R.; Cone, D. M.; McDanels, S. J.

    2009-01-01

    Analyzing the remains of Space Shuttle Columbia has proven technically beneficial years after the vehicle breakup. This investigation focused on charred deposits on fragments of Columbia overhead windowpanes. Results were unexpected relative to the engineering understanding of material performance in a reentry environment. The TEM analysis demonstrated that the oxides of aluminum and titanium mixed with silicon oxides to preserve a history of thermal conditions to which portions of the vehicle were exposed. The presence of Ti during the beginning of the deposition process, along with the thermodynamic phase precipitation upon cool down, indicate that temperatures well above the Ti melt point were experienced. The stratified observations implied that additional exothermic reaction, expectedly metal combustion of a Ti structure, had to be present for oxide formation. Results are significant for aerospace vehicles where thermal protection system (TPS) breaches cause substructures to be in direct path with the reentry plasma. 1

  16. Space transformation for understanding group movement.

    PubMed

    Andrienko, Natalia; Andrienko, Gennady; Barrett, Louise; Dostie, Marcus; Henzi, Peter

    2013-12-01

    We suggest a methodology for analyzing movement behaviors of individuals moving in a group. Group movement is analyzed at two levels of granularity: the group as a whole and the individuals it comprises. For analyzing the relative positions and movements of the individuals with respect to the rest of the group, we apply space transformation, in which the trajectories of the individuals are converted from geographical space to an abstract 'group space'. The group space reference system is defined by both the position of the group center, which is taken as the coordinate origin, and the direction of the group's movement. Based on the individuals' positions mapped onto the group space, we can compare the behaviors of different individuals, determine their roles and/or ranks within the groups, and, possibly, understand how group movement is organized. The utility of the methodology has been evaluated by applying it to a set of real data concerning movements of wild social animals and discussing the results with experts in animal ethology.

  17. Aeritalia Space Systems Group, Turin, Italy

    NASA Technical Reports Server (NTRS)

    Donlan, Vincent

    1989-01-01

    Aeritalia has been involved in European space programs since the early 1960's. Space activities grew to the point that in 1984 Aeritalia established a separate Space Systems Group (SSG), located in Turin. Today, SSG is involved in dozens of projects, some of them jointly with NASA and U.S. aerospace companies. Here, several of the major projects, such as the Tethered Satellite system, HIPPARCOS, Columbus Pressurized Module, Italian Research Interim Stage, and others are briefly described.

  18. Distribution of mica polytypes among space groups.

    NASA Technical Reports Server (NTRS)

    Takeda, H.

    1971-01-01

    All the possible space groups for mica polytypes are deduced by making use of the characteristics of the mica unit layer and stacking mode. The algebraic properties of the vector-stacking symbol of Ross et al. (1966) are examined, and a simple algorithm for deducing the space group from this symbol is presented. A method considered for enumerating all possible stacking sequences of mica polytypes makes use of a computer.

  19. Space Station concept development group studies

    NASA Technical Reports Server (NTRS)

    Powell, L. E.

    1984-01-01

    The NASA study activities in preparation for a Space Station began in the early 1970's. The early studies included many in-house NASA and contracted studies. A group of representatives from all the NASA Centers, titled the Space Station Concept Development Group (CDG) was involved in the studies which led to the initiation of the Space Station Program. The CDG studies were performed over a period of approximately one year and consisted of four phases. The initial phase had the objective to determine the functions required of the station as opposed to a configuration. The activities of the second phase were primarily concerned with a sizing of the facilities required for payloads and the resources necessary to support these mission payloads. The third phase of studies was designed to develop a philosophical approach to a number of areas related to autonomy, maintainability, operations and logistics, and verification. The fourth phase of the study was to be concerned with configuration assessment activities.

  20. Fourier-Space Crystallography as Group Cohomology

    NASA Astrophysics Data System (ADS)

    Rabson, David; Fisher, Benji

    2001-03-01

    David Mermin has argued persuasively that the theoretical significance of quasicrystals lies not so much in relaxing the requirement of periodicity as in replacing exact identity of a density function (e.g., electronic or mass) under symmetry operations with indistinguishability of correlation functions, as expressed in Fourier space.(N.D. Mermin, Phys. Stat. Sol. (a) 151), 275 (1995) and references. After reviewing the formalism of Fourier-space crystallography (phase functions and gauge transformations), we present a new formulation in the language of cohomology of groups. First we reexpress the classification of space groups in terms of a first cohomology group; we then show how recent work by König and Mermin(A. König and N.D. Mermin, Am. J. Phys. 68), 525 (2000). on band sticking in nonsymmorphic crystals derives naturally from a first homology group and discuss its connection to a second cohomology group. The new language lets us prove generally several theorems previously known only in special cases. Finally, we let the listener decide whether we're just ``speaking prose.''(N.D. Mermin, Rev. Mod. Phys. 64), 3 (1992).

  1. Crystallographic Topology 2: Overview and Work in Progress

    SciTech Connect

    Johnson, C.K.

    1999-08-01

    This overview describes an application of contemporary geometric topology and stochastic process concepts to structural crystallography. In this application, crystallographic groups become orbifolds, crystal structures become Morse functions on orbifolds, and vibrating atoms in a crystal become vector valued Gaussian measures with the Radon-Nikodym property. Intended crystallographic benefits include new methods for visualization of space groups and crystal structures, analysis of the thermal motion patterns seen in ORTEP drawings, and a classification scheme for crystal structures based on their Heegaard splitting properties.

  2. NASA's Internal Space Weather Working Group

    NASA Technical Reports Server (NTRS)

    St. Cyr, O. C.; Guhathakurta, M.; Bell, H.; Niemeyer, L.; Allen, J.

    2011-01-01

    Measurements from many of NASA's scientific spacecraft are used routinely by space weather forecasters, both in the U.S. and internationally. ACE, SOHO (an ESA/NASA collaboration), STEREO, and SDO provide images and in situ measurements that are assimilated into models and cited in alerts and warnings. A number of years ago, the Space Weather laboratory was established at NASA-Goddard, along with the Community Coordinated Modeling Center. Within that organization, a space weather service center has begun issuing alerts for NASA's operational users. NASA's operational user community includes flight operations for human and robotic explorers; atmospheric drag concerns for low-Earth orbit; interplanetary navigation and communication; and the fleet of unmanned aerial vehicles, high altitude aircraft, and launch vehicles. Over the past three years we have identified internal stakeholders within NASA and formed a Working Group to better coordinate their expertise and their needs. In this presentation we will describe this activity and some of the challenges in forming a diverse working group.

  3. Functional renormalization group in Floquet space

    NASA Astrophysics Data System (ADS)

    Eissing, Anna Katharina; Meden, Volker; Kennes, Dante Marvin

    2016-12-01

    We present an extension of the functional renormalization group to Floquet space, which enables us to treat the long time behavior of interacting time periodically driven quantum dots. It is one of its strength that the method is neither bound to small driving amplitudes nor to small driving frequencies, i.e., very general time periodic signals can be considered. It is applied to the interacting resonant level model, a prototype model of a spinless, fermionic quantum dot. The renormalization in several setups with different combinations of time periodic parameters is studied, where the numerical results are complemented by analytic expressions for the renormalization in the limit of small driving amplitude. We show how the driving frequency acts as an infrared cutoff of the underlying renormalization group flow which manifests in novel power laws. We utilize the tunability of the effective reservoir distribution function in a periodically driven onsite energy setup to show how its shape is directly reflected in the renormalization group flow. This allows us to flexibly tune the power-law renormalization generically encountered in quantum dot structures. Finally, an in-phase quantum pump as well as a single parameter pump are investigated in the whole regime of driving frequency, demonstrating that the new power law in the driving frequency is reflected in the mean current of the latter.

  4. UCLA IGPP Space Plasma Simulation Group

    NASA Technical Reports Server (NTRS)

    1998-01-01

    During the past 10 years the UCLA IGPP Space Plasma Simulation Group has pursued its theoretical effort to develop a Mission Oriented Theory (MOT) for the International Solar Terrestrial Physics (ISTP) program. This effort has been based on a combination of approaches: analytical theory, large scale kinetic (LSK) calculations, global magnetohydrodynamic (MHD) simulations and self-consistent plasma kinetic (SCK) simulations. These models have been used to formulate a global interpretation of local measurements made by the ISTP spacecraft. The regions of applications of the MOT cover most of the magnetosphere: the solar wind, the low- and high-latitude magnetospheric boundary, the near-Earth and distant magnetotail, and the auroral region. Most recent investigations include: plasma processes in the electron foreshock, response of the magnetospheric cusp, particle entry in the magnetosphere, sources of observed distribution functions in the magnetotail, transport of oxygen ions, self-consistent evolution of the magnetotail, substorm studies, effects of explosive reconnection, and auroral acceleration simulations.

  5. International Space Station Earth Observations Working Group

    NASA Technical Reports Server (NTRS)

    Stefanov, William L.; Oikawa, Koki

    2015-01-01

    The multilateral Earth Observations Working Group (EOWG) was chartered in May 2012 in order to improve coordination and collaboration of Earth observing payloads, research, and applications on the International Space Station (ISS). The EOWG derives its authority from the ISS Program Science Forum, and a NASA representative serves as a permanent co-chair. A rotating co-chair position can be occupied by any of the international partners, following concurrence by the other partners; a JAXA representative is the current co-chair. Primary functions of the EOWG include, 1) the exchange of information on plans for payloads, from science and application objectives to instrument development, data collection, distribution and research; 2) recognition and facilitation of opportunities for international collaboration in order to optimize benefits from different instruments; and 3) provide a formal ISS Program interface for collection and application of remotely sensed data collected in response to natural disasters through the International Charter, Space and Major Disasters. Recent examples of EOWG activities include coordination of bilateral data sharing protocols between NASA and TsNIIMash for use of crew time and instruments in support of ATV5 reentry imaging activities; discussion of continued use and support of the Nightpod camera mount system by NASA and ESA; and review and revision of international partner contributions on Earth observations to the ISS Program Benefits to Humanity publication.

  6. Space 2: My Body. Space Orientation Group 1.

    ERIC Educational Resources Information Center

    van Kuyk, Jef J.

    Space orientation is a major area of development for preschool and early primary school children. Knowledge about one's own body and about body movements in space is a necessary condition for space orientation. Starting from their own bodies, children learn to focus on the space in which they move. They then learn to take a non-body perspective…

  7. X-ray Crystallographic Studies Reveal That the Incorporation of Spacer Groups in Carbonic Anhydrase Inhibitors Causes Alternate Binding Modes

    SciTech Connect

    Fisher,S.; Govindasamy, L.; Boyle, N.; Agbandje-McKenna, M.; Silverman, D.; Blackburn, G.; McKenna, R.

    2006-01-01

    Human carbonic anhydrases (CAs) are well studied targets for the development of inhibitors for pharmaceutical applications. The crystal structure of human CA II has been determined in complex with two CA inhibitors (CAIs) containing conventional sulfonamide and thiadiazole moieties separated by a -CF{sub 2}- or -CHNH{sub 2}- spacer group. The structures presented here reveal that these spacer groups allow novel binding modes for the thiadiazole moiety compared with conventional CAIs.

  8. The space shuttle payload planning working groups: Executive summaries

    NASA Technical Reports Server (NTRS)

    1973-01-01

    The findings of a space shuttle payload planning group session are presented. The purpose of the workshop is: (1) to provide guidance for the design and development of the space shuttle and the spacelab and (2) to plan a space science and applications program for the 1980 time period. Individual groups were organized to cover the various space sciences, applications, technologies, and life sciences. Summaries of the reports submitted by the working groups are provided.

  9. Space station group activities habitability module study

    NASA Technical Reports Server (NTRS)

    Nixon, David

    1986-01-01

    This study explores and analyzes architectural design approaches for the interior of the Space Station Habitability Module (originally defined as Habitability Module 1 in Space Station Reference Configuration Decription, JSC-19989, August 1984). In the Research Phase, architectural program and habitability design guidelines are specified. In the Schematic Design Phase, a range of alternative concepts is described and illustrated with drawings, scale-model photographs and design analysis evaluations. Recommendations are presented on the internal architectural, configuration of the Space Station Habitability Module for such functions as the wardroom, galley, exercise facility, library and station control work station. The models show full design configurations for on-orbit performance.

  10. The New NRL Crystallographic Database

    NASA Astrophysics Data System (ADS)

    Mehl, Michael; Curtarolo, Stefano; Hicks, David; Toher, Cormac; Levy, Ohad; Hart, Gus

    For many years the Naval Research Laboratory maintained an online graphical database of crystal structures for a wide variety of materials. This database has now been redesigned, updated and integrated with the AFLOW framework for high throughput computational materials discovery (http://materials.duke.edu/aflow.html). For each structure we provide an image showing the atomic positions; the primitive vectors of the lattice and the basis vectors of every atom in the unit cell; the space group and Wyckoff positions; Pearson symbols; common names; and Strukturbericht designations, where available. References for each structure are provided, as well as a Crystallographic Information File (CIF). The database currently includes almost 300 entries and will be continuously updated and expanded. It enables easy search of the various structures based on their underlying symmetries, either by Bravais lattice, Pearson symbol, Strukturbericht designation or commonly used prototypes. The talk will describe the features of the database, and highlight its utility for high throughput computational materials design. Work at NRL is funded by a Contract with the Duke University Department of Mechanical Engineering.

  11. New conformations of linear polyubiquitin chains from crystallographic and solution-scattering studies expand the conformational space of polyubiquitin.

    PubMed

    Thach, Trung Thanh; Shin, Donghyuk; Han, Seungsu; Lee, Sangho

    2016-04-01

    The conformational flexibility of linkage-specific polyubiquitin chains enables ubiquitylated proteins and their receptors to be involved in a variety of cellular processes. Linear or Met1-linked polyubiquitin chains, associated with nondegradational cellular signalling pathways, have been known to adopt multiple conformations from compact to extended conformations. However, the extent of such conformational flexibility remains open. Here, the crystal structure of linear Ub2 was determined in a more compact conformation than that of the previously known structure (PDB entry 3axc). The two structures differ significantly from each other, as shown by an r.m.s.d. between C(α) atoms of 3.1 Å. The compactness of the linear Ub2 structure in comparison with PDB entry 3axc is supported by smaller values of the radius of gyration (Rg; 18 versus 18.9 Å) and the maximum interatomic distance (Dmax; 55.5 versus 57.8 Å). Extra intramolecular hydrogen bonds formed among polar residues between the distal and proximal ubiquitin moieties seem to contribute to stabilization of the compact conformation of linear Ub2. An ensemble of three semi-extended and extended conformations of linear Ub2 was also observed by small-angle X-ray scattering (SAXS) analysis in solution. In addition, the conformational heterogeneity in linear polyubiquitin chains is clearly manifested by SAXS analyses of linear Ub3 and Ub4: at least three distinct solution conformations are observed in each chain, with the linear Ub3 conformations being compact. The results expand the extent of conformational space of linear polyubiquitin chains and suggest that changes in the conformational ensemble may be pivotal in mediating multiple signalling pathways.

  12. Computations in isometry groups of finite metric spaces

    SciTech Connect

    Ganyushkin, A.G.; Sushchanskii, V.I.; Tsvirkunov, V.V.

    1995-01-01

    A meaningful analysis of the structure or properties of a finite metric space requires using its isometry group. This is the group of permutations on the set of points in the space that preserves the binary relations {open_quotes}the points x and y are at a given distance from one another.{close_quotes} The theory of isometry groups of finite metric spaces is therefore a component of the theory of invariant relations of permutation groups. In the framework of their research, Kaluzhnin and his students have obtained a number of deep results. The theory of invariant relations is very useful also because it leads to an efficient programming system for computations in permutation groups defined by their invariant relations and in the associated combinatorial-algebraic objects. This suggests that the approaches and methodology of the general theory may be applied to study isometry groups of finite metric spaces. Direct extension of the results and the algorithms is not always the best strategy, because the specific features of metric spaces can be exploited to analyze the topic in greater detail and to construct more efficient computer algorithms. Section 1 considers the concept of isomorphism of metric spaces and shows that any finite metric space is isomorphic to a space with a metric whose nonzero values completely fill some interval of the natural series. We introduce the chromatic graph associated with a metric space and count the number of pairwise nonisomorphic metric spaces whose chromatic graphs are isomorphic to the given chromatic graph.

  13. Exceptional groups, symmetric spaces and applications

    SciTech Connect

    Cerchiai, Bianca L.; Cacciatori, Sergio L.

    2009-03-31

    In this article we provide a detailed description of a technique to obtain a simple parameterization for different exceptional Lie groups, such as G{sub 2}, F{sub 4} and E{sub 6}, based on their fibration structure. For the compact case, we construct a realization which is a generalization of the Euler angles for SU(2), while for the non compact version of G{sub 2(2)}/SO(4) we compute the Iwasawa decomposition. This allows us to obtain not only an explicit expression for the Haar measure on the group manifold, but also for the cosets G{sub 2}/SO(4), G{sub 2}/SU(3), F{sub 4}/Spin(9), E{sub 6}/F{sub 4} and G{sub 2(2)}/SO(4) that we used to find the concrete realization of the general element of the group. Moreover, as a by-product, in the simplest case of G{sub 2}/SO(4), we have been able to compute an Einstein metric and the vielbein. The relevance of these results in physics is discussed.

  14. The International Space Life Sciences Strategic Planning Working Group

    NASA Technical Reports Server (NTRS)

    White, Ronald J.; Rabin, Robert; Lujan, Barbara F.

    1993-01-01

    Throughout the 1980s, ESA and the space agencies of Canada, Germany, France, Japan, and the U.S. have pursued cooperative projects bilaterally and multilaterally to prepare for, and to respond to, opportunities in space life sciences research previously unapproachable in scale and sophistication. To cope effectively with likely future space research opportunities, broad, multilateral, coordinated strategic planning is required. Thus, life scientists from these agencies have allied to form the International Space Life Sciences Strategic Planning Working Group. This Group is formally organized under a charter that specifies the purpose of the Working Group as the development of an international strategic plan for the space life sciences, with periodic revisions as needed to keep the plan current. The plan will be policy-, not operations-oriented. The Working Group also may establish specific implementation teams to coordinate multilateral science policy in specific areas; such teams have been established for space station utilization, and for sharing of flight equipment.

  15. Professional Discussion Groups: Informal Learning in a Third Space

    ERIC Educational Resources Information Center

    Jordan, Robert A.

    2013-01-01

    In this ethnographic study, I explored two discussion groups and discovered Third Space elements such as cultural hybridity, counterscript, and sharing of experiences and resources contributed to a safe learning environment existing at the boundaries between participant personal and professional spaces. The groups operated under the auspices of a…

  16. Actuator Grouping Optimization on Flexible Space Reflectors

    NASA Technical Reports Server (NTRS)

    Hill, Jeffrey R.; Wang, K. W.; Fang, Houfei; Quijano, Ubaldo

    2011-01-01

    With the rapid advances in deployable membrane and mesh antenna technologies, the feasibility of developing large, lightweight reflectors has greatly improved. In order to achieve the required surface accuracy, precision surface control is needed on these lightweight reflectors. For this study, an analytical model is shown which combines a flexible Kapton reflector with Polyvinylidene fluoride (PVDF) actuators for surface control. Surface errors are introduced that are similar to real world scenarios, and a least squares control algorithm is developed for surface control. Experimental results on a 2.4 meter reflector show that while the analytical reflector model is generally correct, due to idiosyncrasies in the reflector it cannot be used for online control. A new method called the En Mass Elimination algorithm is used to determine the optimal grouping of actuators when the number of actuators in the system exceeds the number of power supplies available.

  17. On spaces of commuting elements in Lie groups

    NASA Astrophysics Data System (ADS)

    Cohen, Frederick R.; Stafa, Mentor

    2016-11-01

    The main purpose of this paper is to introduce a method to stabilize certain spaces of homomorphisms from finitely generated free abelian groups to a Lie group $G$, namely $Hom(\\mathbb Z^n,G)$. We show that this stabilized space of homomorphisms decomposes after suspending once with summands which can be reassembled, in a sense to be made precise below, into the individual spaces $Hom(\\mathbb Z^n,G)$ after suspending once. To prove this decomposition, a stable decomposition of an equivariant function space is also developed. One main result is that the topological space of all commuting elements in a compact Lie group is homotopy equivalent to an equivariant function space after inverting the order of the Weyl group. In addition, the homology of the stabilized space admits a very simple description in terms of the tensor algebra generated by the reduced homology of a maximal torus in favorable cases. The stabilized space also allows the description of the additive reduced homology of the individual spaces $Hom(\\mathbb Z^n,G)$, with the order of the Weyl group inverted.

  18. Crystallographic properties of fertilizer compounds

    SciTech Connect

    Frazier, A.W.; Dillard, E.F.; Thrasher, R.D.; Waerstad, K.R.; Hunter, S.R.; Kohler, J.J.; Scheib, R.M.

    1991-02-01

    This bulletin is a compilation of crystallographic data collected at NFERC on 450 fertilizer-related compounds. In TVA's fertilizer R and D program, petrographic examination, XRD, and infrared spectroscopy are combined with conventional chemical analysis methods in identifying the individual compounds that occur in fertilizer materials. This handbook brings together the results of these characterization studies and supplemental crystallographic data from the literature. It is in one-compound-per-page, loose-leaf format, ordered alphabetically by IUPAC name. Indexes provided include IUPAC name, formula, group, alternate formula, synonyms, x-ray data, optical data. Tables are given for solids, compounds in commercial MAP and DAP, and matrix materials in phosphate rock.

  19. Group structure and group process for effective space station astronaut teams

    NASA Technical Reports Server (NTRS)

    Nicholas, J. M.; Kagan, R. S.

    1985-01-01

    Space Station crews will encounter new problems, many derived from the social interaction of groups working in space for extended durations. Solutions to these problems must focus on the structure of groups and the interaction of individuals. A model of intervention is proposed to address problems of interpersonal relationships and emotional stress, and improve the morale, cohesiveness, and productivity of astronaut teams.

  20. Group theoretical construction of planar noncommutative phase spaces

    SciTech Connect

    Ngendakumana, Ancille Todjihoundé, Leonard; Nzotungicimpaye, Joachim

    2014-01-15

    Noncommutative phase spaces are generated and classified in the framework of centrally extended anisotropic planar kinematical Lie groups as well as in the framework of noncentrally abelian extended planar absolute time Lie groups. Through these constructions the coordinates of the phase spaces do not commute due to the presence of naturally introduced fields giving rise to minimal couplings. By symplectic realizations methods, physical interpretations of generators coming from the obtained structures are given.

  1. Weighted adaptively grouped multilevel space time trellis codes

    NASA Astrophysics Data System (ADS)

    Jain, Dharmvir; Sharma, Sanjay

    2015-05-01

    In existing grouped multilevel space-time trellis codes (GMLSTTCs), the groups of transmit antennas are predefined, and the transmit power is equally distributed across all transmit antennas. When the channel parameters are perfectly known at the transmitter, adaptive antenna grouping and beamforming scheme can achieve the better performance by optimum grouping of transmit antennas and properly weighting transmitted signals based on the available channel information. In this paper, we present a new code designed by combining GMLSTTCs, adaptive antenna grouping and beamforming using the channel state information at transmitter (CSIT), henceforth referred to as weighted adaptively grouped multilevel space time trellis codes (WAGMLSTTCs). The CSIT is used to adaptively group the transmitting antennas and provide a beamforming scheme by allocating the different powers to the transmit antennas. Simulation results show that WAGMLSTTCs provide improvement in error performance of 2.6 dB over GMLSTTCs.

  2. The space shuttle payload planning working groups. Volume 2: Atmospheric and space physics

    NASA Technical Reports Server (NTRS)

    1973-01-01

    The findings of the Atmospheric and Space Physics working group of the space shuttle mission planning activity are presented. The principal objectives defined by the group are: (1) to investigate the detailed mechanisms which control the near-space environment of the earth, (2) to perform plasma physics investigations not feasible in ground-based laboratories, and (3) to conduct investigations which are important in understanding planetary and cometary phenomena. The core instrumentation and laboratory configurations for conducting the investigations are defined.

  3. The space shuttle payload planning working groups. Volume 10: Space technology

    NASA Technical Reports Server (NTRS)

    1973-01-01

    The findings and recommendations of the Space Technology group of the space shuttle payload planning activity are presented. The elements of the space technology program are: (1) long duration exposure facility, (2) advanced technology laboratory, (3) physics and chemistry laboratory, (4) contamination experiments, and (5) laser information/data transmission technology. The space technology mission model is presented in tabular form. The proposed experiments to be conducted by each test facility are described. Recommended approaches for user community interfacing are included.

  4. Quadruple space-group ambiguity owing to rotational and translational noncrystallographic symmetry in human liver fructose-1,6-bisphosphatase.

    PubMed

    Ruf, Armin; Tetaz, Tim; Schott, Brigitte; Joseph, Catherine; Rudolph, Markus G

    2016-11-01

    Fructose-1,6-bisphosphatase (FBPase) is a key regulator of gluconeogenesis and a potential drug target for type 2 diabetes. FBPase is a homotetramer of 222 symmetry with a major and a minor dimer interface. The dimers connected via the minor interface can rotate with respect to each other, leading to the inactive T-state and active R-state conformations of FBPase. Here, the first crystal structure of human liver FBPase in the R-state conformation is presented, determined at a resolution of 2.2 Å in a tetragonal setting that exhibits an unusual arrangement of noncrystallographic symmetry (NCS) elements. Self-Patterson function analysis and various intensity statistics revealed the presence of pseudo-translation and the absence of twinning. The space group is P41212, but structure determination was also possible in space groups P43212, P4122 and P4322. All solutions have the same arrangement of three C2-symmetric dimers spaced by 1/3 along an NCS axis parallel to the c axis located at (1/4, 1/4, z), which is therefore invisible in a self-rotation function analysis. The solutions in the four space groups are related to one another and emulate a body-centred lattice. If all NCS elements were crystallographic, the space group would be I4122 with a c axis three times shorter and a single FBPase subunit in the asymmetric unit. I4122 is a minimal, non-isomorphic supergroup of the four primitive tetragonal space groups, explaining the space-group ambiguity for this crystal.

  5. Quadruple space-group ambiguity owing to rotational and translational noncrystallographic symmetry in human liver fructose-1,6-bisphosphatase

    PubMed Central

    Ruf, Armin; Tetaz, Tim; Schott, Brigitte; Joseph, Catherine; Rudolph, Markus G.

    2016-01-01

    Fructose-1,6-bisphosphatase (FBPase) is a key regulator of gluconeogenesis and a potential drug target for type 2 diabetes. FBPase is a homotetramer of 222 symmetry with a major and a minor dimer interface. The dimers connected via the minor interface can rotate with respect to each other, leading to the inactive T-state and active R-state conformations of FBPase. Here, the first crystal structure of human liver FBPase in the R-state conformation is presented, determined at a resolution of 2.2 Å in a tetragonal setting that exhibits an unusual arrangement of noncrystallographic symmetry (NCS) elements. Self-Patterson function analysis and various intensity statistics revealed the presence of pseudo-translation and the absence of twinning. The space group is P41212, but structure determination was also possible in space groups P43212, P4122 and P4322. All solutions have the same arrangement of three C 2-symmetric dimers spaced by 1/3 along an NCS axis parallel to the c axis located at (1/4, 1/4, z), which is therefore invisible in a self-rotation function analysis. The solutions in the four space groups are related to one another and emulate a body-centred lattice. If all NCS elements were crystallographic, the space group would be I4122 with a c axis three times shorter and a single FBPase subunit in the asymmetric unit. I4122 is a minimal, non-isomorphic supergroup of the four primitive tetragonal space groups, explaining the space-group ambiguity for this crystal. PMID:27841754

  6. Division II / Working Group International Collaboration in Space Weather

    NASA Astrophysics Data System (ADS)

    Webb, David F.; Gopalswamy, Nat; Liu, William; Sibeck, David G.; Schmieder, Brigitte; Wang, Jingxiu; Wang, Chi

    2007-12-01

    The IAU Division II WG on International Collaboration in Space Weather has as its main goal to help coordinate the many activities related to space weather at an international level. The WG currently includes the international activities of the International Heliospheric Year (IHY), the International Living with a Star (ILWS) program, the CAWSES (Climate and Weather of the Sun-Earth System) Working Group on Sources of Geomagnetic Activity, and Space Weather Studies in China. The coordination of IHY activities within the IAU is led by Division II under this working group. The focus of this half-day meeting was on the activities of the IHY program. About 20 people were in attendance. The Chair of the WG, David F. Webb, gave a brief introduction noting that the meeting would have two parts: first, a session on IHY activities emphasizing IHY Regional coordination and, second, a general discussion of the other programs of the WG involving international Space Weather activities.

  7. Environmental interactions in space exploration: Environmental interactions working group

    NASA Technical Reports Server (NTRS)

    Kolecki, Joseph C.; Hillard, G. Barry

    1992-01-01

    With the advent of the Space Exploration Initiative, the possibility of designing and using systems on scales heretofore unattempted presents exciting new challenges in systems design and space science. The environments addressed by the Space Exploration Initiative include the surfaces of the Moon and Mars, as well as the varied plasma and field environments which will be encountered by humans and cargo enroute to these destinations. Systems designers will need to understand environmental interactions and be able to model these mechanisms from the earliest conceptual design stages through design completion. To the end of understanding environmental interactions and establishing robotic precursor mission requirements, an Environmental Interactions Working Group was established as part of the Robotic Missions Working Group. The working group is described, and its current activities are updated.

  8. Metrics for comparison of crystallographic maps

    SciTech Connect

    Urzhumtsev, Alexandre; Afonine, Pavel V.; Lunin, Vladimir Y.; Terwilliger, Thomas C.; Adams, Paul D.

    2014-10-01

    Numerical comparison of crystallographic contour maps is used extensively in structure solution and model refinement, analysis and validation. However, traditional metrics such as the map correlation coefficient (map CC, real-space CC or RSCC) sometimes contradict the results of visual assessment of the corresponding maps. This article explains such apparent contradictions and suggests new metrics and tools to compare crystallographic contour maps. The key to the new methods is rank scaling of the Fourier syntheses. The new metrics are complementary to the usual map CC and can be more helpful in map comparison, in particular when only some of their aspects, such as regions of high density, are of interest.

  9. Space-group and origin ambiguity in macromolecular structures with pseudo-symmetry and its treatment with the program Zanuda.

    PubMed

    Lebedev, Andrey A; Isupov, Michail N

    2014-09-01

    The presence of pseudo-symmetry in a macromolecular crystal and its interplay with twinning may lead to an incorrect space-group (SG) assignment. Moreover, if the pseudo-symmetry is very close to an exact crystallographic symmetry, the structure can be solved and partially refined in the wrong SG. Typically, in such incorrectly determined structures all or some of the pseudo-symmetry operations are, in effect, taken for crystallographic symmetry operations and vice versa. A mistake only becomes apparent when the R(free) ceases to decrease below 0.39 and further model rebuilding and refinement cannot improve the refinement statistics. If pseudo-symmetry includes pseudo-translation, the uncertainty in SG assignment may be associated with an incorrect choice of origin, as demonstrated by the series of examples provided here. The program Zanuda presented in this article was developed for the automation of SG validation. Zanuda runs a series of refinements in SGs compatible with the observed unit-cell parameters and chooses the model with the highest symmetry SG from a subset of models that have the best refinement statistics.

  10. Space Group Symmetry Fractionalization in a Chiral Kagome Heisenberg Antiferromagnet.

    PubMed

    Zaletel, Michael P; Zhu, Zhenyue; Lu, Yuan-Ming; Vishwanath, Ashvin; White, Steven R

    2016-05-13

    The anyonic excitations of a spin liquid can feature fractional quantum numbers under space group symmetries. Detecting these fractional quantum numbers, which are analogs of the fractional charge of Laughlin quasiparticles, may prove easier than the direct observation of anyonic braiding and statistics. Motivated by the recent numerical discovery of spin-liquid phases in the kagome Heisenberg antiferromagnet, we theoretically predict the pattern of space group symmetry fractionalization in the kagome lattice SO(3)-symmetric chiral spin liquid. We provide a method to detect these fractional quantum numbers in finite-size numerics which is simple to implement in the density matrix renormalization group. Applying these developments to the chiral spin liquid phase of a kagome Heisenberg model, we find perfect agreement between our theoretical prediction and numerical observations.

  11. Gaussian distributions, Jacobi group, and Siegel-Jacobi space

    SciTech Connect

    Molitor, Mathieu

    2014-12-15

    Let N be the space of Gaussian distribution functions over ℝ, regarded as a 2-dimensional statistical manifold parameterized by the mean μ and the deviation σ. In this paper, we show that the tangent bundle of N, endowed with its natural Kähler structure, is the Siegel-Jacobi space appearing in the context of Number Theory and Jacobi forms. Geometrical aspects of the Siegel-Jacobi space are discussed in detail (completeness, curvature, group of holomorphic isometries, space of Kähler functions, and relationship to the Jacobi group), and are related to the quantum formalism in its geometrical form, i.e., based on the Kähler structure of the complex projective space. This paper is a continuation of our previous work [M. Molitor, “Remarks on the statistical origin of the geometrical formulation of quantum mechanics,” Int. J. Geom. Methods Mod. Phys. 9(3), 1220001, 9 (2012); M. Molitor, “Information geometry and the hydrodynamical formulation of quantum mechanics,” e-print arXiv (2012); M. Molitor, “Exponential families, Kähler geometry and quantum mechanics,” J. Geom. Phys. 70, 54–80 (2013)], where we studied the quantum formalism from a geometric and information-theoretical point of view.

  12. Counter machines and crystallographic structures

    PubMed Central

    Krajcevski, M.; McColm, G.

    2016-01-01

    One way to depict a crystallographic structure is by a periodic (di)graph, i.e., a graph whose group of automorphisms has a translational subgroup of finite index acting freely on the structure. We establish a relationship between periodic graphs representing crystallographic structures and an infinite hierarchy of intersection languages 𝒟𝒞ℒd, d = 0, 1, 2, …, within the intersection classes of deterministic context-free languages. We introduce a class of counter machines that accept these languages, where the machines with d counters recognize the class 𝒟𝒞ℒd An intersection of d languages in 𝒟𝒞ℒ1 defines 𝒟𝒞ℒd. We prove that there is a one-to-one correspondence between sets of walks starting and ending in the same unit of a d-dimensional periodic (di)graph and the class of languages in 𝒟𝒞ℒd. The proof uses the following result: given a digraph Δ and a group G, there is a unique digraph Γ such that G ≤ Aut Γ, G acts freely on the structure, and Γ/G ≅ Δ. PMID:27616944

  13. Crystallographic CourseWare

    NASA Astrophysics Data System (ADS)

    Kastner, Margaret E.; Vasbinder, Eric; Kowalcyzk, Deborah; Jackson, Sean; Giammalvo, Joseph; Braun, James; Dimarco, Keith

    2000-09-01

    Literature Cited

    1. International Tables for Crystallography: Volume A: Space Group Symmetry; Hanh, T., Ed.; D. Reidel: Boston, 1983.
    2. International Tables for Crystallography, Brief Teaching Edition of Volume A, Space-Group Symmetry, 3rd ed.; Hanh, T., Ed.; Dordrecht: Boston, 1993.
    3. Kastner, M. E. J. Appl. Crystallogr. 1999, 32, 327-331.
    4. Macromedia Director, version 6.5; Macromedia, Inc., San Francisco, CA; 1998.
    5. QuickTime, version 3.0; Apple Computer: Cupertino, CA, 1998.
    6. ToolBook II, Instructor, version 6.0; Asymetrix: Bellevue, WA, 1998.
    7. HyperCard 2.3.5; Apple Computer: Cupertino, CA, 1998.

  14. The space shuttle payload planning working groups: Volume 9: Materials processing and space manufacturing

    NASA Technical Reports Server (NTRS)

    1973-01-01

    The findings and recommendations of the Materials Processing and Space Manufacturing group of the space shuttle payload planning activity are presented. The effects of weightlessness on the levitation processes, mixture stability, and control over heat and mass transport in fluids are considered for investigation. The research and development projects include: (1) metallurgical processes, (2) electronic materials, (3) biological applications, and (4)nonmetallic materials and processes. Additional recommendations are provided concerning the allocation of payload space, acceptance of experiments for flight, flight qualification, and private use of the space shuttle.

  15. System theory on group manifolds and coset spaces.

    NASA Technical Reports Server (NTRS)

    Brockett, R. W.

    1972-01-01

    The purpose of this paper is to study questions regarding controllability, observability, and realization theory for a particular class of systems for which the state space is a differentiable manifold which is simultaneously a group or, more generally, a coset space. We show that it is possible to give rather explicit expressions for the reachable set and the set of indistinguishable states in the case of autonomous systems. We also establish a type of state space isomorphism theorem. Our objective is to reduce all questions about the system to questions about Lie algebras generated from the coefficient matrices entering in the description of the system and in that way arrive at conditions which are easily visualized and tested.

  16. National facilities study. Volume 4: Space operations facilities task group

    NASA Technical Reports Server (NTRS)

    1994-01-01

    The principal objectives of the National Facilities Study (NFS) were to: (1) determine where U.S. facilities do not meet national aerospace needs; (2) define new facilities required to make U.S. capabilities 'world class' where such improvements are in the national interest; (3) define where consolidation and phase-out of existing facilities is appropriate; and (4) develop a long-term national plan for world-class facility acquisition and shared usage. The Space Operations Facilities Task Group defined discrete tasks to accomplish the above objectives within the scope of the study. An assessment of national space operations facilities was conducted to determine the nation's capability to meet the requirements of space operations during the next 30 years. The mission model used in the study to define facility requirements is described in Volume 3. Based on this model, the major focus of the Task Group was to identify any substantive overlap or underutilization of space operations facilities and to identify any facility shortfalls that would necessitate facility upgrades or new facilities. The focus of this initial study was directed toward facility recommendations related to consolidations, closures, enhancements, and upgrades considered necessary to efficiently and effectively support the baseline requirements model. Activities related to identifying facility needs or recommendations for enhancing U.S. international competitiveness and achieving world-class capability, where appropriate, were deferred to a subsequent study phase.

  17. Systematic prediction of new ferroelectrics in space group P3.

    PubMed

    Abrahams, S C

    2000-10-01

    The current release of the Inorganic Crystal Structure Database contains a total of 57 entries under space group P3 that correspond to 50 different materials. There are 21 structures reported with this space group that satisfy the criteria for ferroelectricity, at a confidence level that depends on the reliability of the underlying structural determination. One ferroelectric discovered earlier is also listed. In addition, the database contains 19 entries that probably should be assigned to a centrosymmetric space group, seven that are polar but probably not ferroelectric and two that are without atomic coordinates. Seven entries are either duplicates or present additional structural studies of the same material. Structures in space group P3 identified as potentially new ferroelectrics include LiAsCu(0.93), Na(2)UF(6), BiTeI, BaGe(4)O(9), alpha-UMo(2)O(8), Cu(2)SiS(3), Co(IO(3))(2), Sr(7)Al(12)O(25), KSn(2)F(5), YbIn(2)S(4), Na(5)CrF(2)(PO(4))(2), Sn(ClO(2))(2)(ClO(4))(6), Eu(3)BWO(9), Li(H(2)O)(4)B(OH)(4).2H(2)O, Mn(3)V(1/2)(SiO(4))O(OH)(2), Ca(6)(Si(2)O(7))(OH)(6), Na(6. 9(2))[Al(5.6(1))Si(6.4(1))O(24)](S(2)O(3))(1.0(1)).2H(2)O, BaCa(2)In(6)O(12), Ni(H(2)O)(6)[Sb(OH)(6)](2), Sr(4)Cr(3)O(9) and Cu(5)O(2)(VO(4))(2).CuCl(2).

  18. The Lorentzian oscillator group as a geodesic orbit space

    SciTech Connect

    Batat, W.; Gadea, P. M.; Oubina, J. A.

    2012-10-15

    We prove that the four-dimensional oscillator group Os, endowed with any of its usual left-invariant Lorentzian metrics, is a Lorentzian geodesic (so, in particular, null-geodesic) orbit space with some of its homogeneous descriptions corresponding to certain homogeneous Lorentzian structures. Each time that Os is endowed with a suitable metric and an appropriate homogeneous Lorentzian structure, it is a candidate for constructing solutions in d-dimensional supergravity with at least 24 of the 32 possible supersymmetries.

  19. Quaternionic Heisenberg groups as naturally reductive homogeneous spaces

    NASA Astrophysics Data System (ADS)

    Agricola, Ilka; Ferreira, Ana Cristina; Storm, Reinier

    2015-05-01

    In this paper, we describe the geometry of the quaternionic Heisenberg groups from a Riemannian viewpoint. We show, in all dimensions, that they carry an almost 3-contact metric structure which allows us to define the metric connection that equips these groups with the structure of a naturally reductive homogeneous space. It turns out that this connection, which we shall call the canonical connection because of its analogy to the 3-Sasaki case, preserves the horizontal and vertical distributions and even the quaternionic contact (qc) structure of the quaternionic Heisenberg groups. We focus on the 7-dimensional case and prove that the canonical connection can also be obtained by means of a cocalibrated G2 structure. We then study the spinorial properties of this group and present the noteworthy fact that it is the only known example of a manifold which carries generalized Killing spinors with three different eigenvalues.

  20. Biharmonic maps into compact Lie groups, and symmetric spaces

    NASA Astrophysics Data System (ADS)

    Urakawa, Hajime

    2011-02-01

    In this paper, the reduction of the biharmonic map equation in terms of the Maurer-Cartan form for all smooth maps of a compact Riemannian manifold into a compact Lie group (G,h) with the bi-invariant Riemannian metric h is obtained. Due to this formula, all biharmonic curves into compact Lie groups are determined, and all the biharmonic maps of an open domain of R2, equipped with a Riemannian metric conformal to the standard Euclidean metric, into (G,h) are determined. Biharmonic maps into symmetric spaces are also treated.

  1. Crystallization and preliminary crystallographic analysis of acetophenone reductase from Geotrichum candidum NBRC 4597

    PubMed Central

    Sugiyama, Yosuke; Senda, Miki; Senda, Toshiya; Matsuda, Tomoko

    2015-01-01

    Acetophenone reductase (APRD) from Geotrichum candidium NBRC 4597 was crystallized by the hanging-drop vapour-diffusion method using PEG 3350 as a precipitant. The crystal belonged to space group P6522, with unit-cell parameters a = b = 104.5, c = 273.7 Å, and diffracted to 2.6 Å resolution. Phasing using the single-wavelength anomalous diffraction method was successful. Model building and crystallographic refinement are in progress. PMID:25760708

  2. Space station group activities habitability module study: A synopsis

    NASA Technical Reports Server (NTRS)

    Nixon, David; Glassman, Terry

    1987-01-01

    Space station habitability was studied by investigating crew activity routines, proximities, ergonomic envelopes, and group volumes. Ten alternative schematic interior designs were proposed. Preliminary conclusions include: (1) in-service interior modifications may be necessary and should be planned for; (2) design complexity will be increased if the module cluster is reduced from five to three; (3) the increased crew circulation attendant upon enhancement of space station activity may produce human traffic bottlenecks and should be planned for; (4) a single- or two-person quiet area may be desirable to provide crew members with needed solitude during waking hours; and (5) the decision to choose a two-shift or three-shift daily cycle will have a significant impact on the design configuration and operational efficiency of the human habitat.

  3. Quiver theories for moduli spaces of classical group nilpotent orbits

    NASA Astrophysics Data System (ADS)

    Hanany, Amihay; Kalveks, Rudolph

    2016-06-01

    We approach the topic of Classical group nilpotent orbits from the perspective of the moduli spaces of quivers, described in terms of Hilbert series and generating functions. We review the established Higgs and Coulomb branch quiver theory constructions for A series nilpotent orbits. We present systematic constructions for BCD series nilpotent orbits on the Higgs branches of quiver theories defined by canonical partitions; this paper collects earlier work into a systematic framework, filling in gaps and providing a complete treatment. We find new Coulomb branch constructions for above minimal nilpotent orbits, including some based upon twisted affine Dynkin diagrams. We also discuss aspects of 3 d mirror symmetry between these Higgs and Coulomb branch constructions and explore dualities and other relationships, such as HyperKähler quotients, between quivers. We analyse all Classical group nilpotent orbit moduli spaces up to rank 4 by giving their unrefined Hilbert series and the Highest Weight Generating functions for their decompositions into characters of irreducible representations and/or Hall Littlewood polynomials.

  4. Report of the Working Group on Space/Lunar Tradeoffs

    NASA Technical Reports Server (NTRS)

    1992-01-01

    The group discussed the advantages and disadvantages of five locations for an optical/infrared array: low-Earth orbit (LEO), Sun-synchronous Earth-orbit, geosynchronous orbit (GEO), Lagrangian points (L4 and L5), and the lunar surface. The factors affecting an array and our assessments of them are given and briefly discussed. In the discussions, two axioms are assumed: (1) Human expansion into space and to the Moon will occur; and (2) The Space Station will be constructed and operational. The major conclusion reached is that baselines of moderate size (greater than 300 m) are best done on the Moon and that large baselines (greater than 10 km) can be done only on the Moon. Three areas needing additional research were identified as follows. (1) Studies are needed on methods to steer long-baseline systems in orbit. This involves learning how to control free-flyers. It is not clear how the difficulty of control varies with orbital elevation. (2) More work is needed on the internal metrology of array systems, both orbital and lunar-surface systems.(3) We need to understand the radiation effects on detectors and electronics and learn how to mitigate them.

  5. Metrics for comparison of crystallographic maps

    DOE PAGES

    Urzhumtsev, Alexandre; Afonine, Pavel V.; Lunin, Vladimir Y.; ...

    2014-10-01

    Numerical comparison of crystallographic contour maps is used extensively in structure solution and model refinement, analysis and validation. However, traditional metrics such as the map correlation coefficient (map CC, real-space CC or RSCC) sometimes contradict the results of visual assessment of the corresponding maps. This article explains such apparent contradictions and suggests new metrics and tools to compare crystallographic contour maps. The key to the new methods is rank scaling of the Fourier syntheses. The new metrics are complementary to the usual map CC and can be more helpful in map comparison, in particular when only some of their aspects,more » such as regions of high density, are of interest.« less

  6. Mineralogical, chemical, and crystallographic properties of supergene jarosite-group minerals from the Xitieshan Pb-Zn sulfide deposit, northern Tibetan Plateau, China

    USGS Publications Warehouse

    Chen, Lei; Li, Jian-Wei; Rye, Robert O.; Benzel, William H.; Lowers, H.A.; He, Ming-Zhong

    2013-01-01

    Supergene jarosite-group minerals are widespread in weathering profiles overlying Pb-Zn sulfide ores at Xitieshan, northern Tibetan Plateau, China. They consist predominantly of K-deficient natrojarosite, with lesser amounts of K-rich natrojarosite and plumbojarosite. Electron microprobe (EMP) analyses, scanning electron microcopy (SEM) investigation, and X-ray mapping reveal that the jarosite-group minerals are characterized by spectacular oscillatory zoning composed of alternating growth bands of K-deficient and K-bearing natrojarosite (K2O >1 wt.%). Plumbojarosite, whenever present, occurs as an overgrowth in the outermost bands, and its composition can be best represented by K0.29Na0.19Pb0.31Fe2.66Al0.22(SO4)1.65(PO4)0.31(AsO4)0.04(OH)7.37. The substitution of monovalent for divalent cations at the A site of plumbojarosite is charge balanced by the substitution of five-valent for six-valent anions in XO,4/sub> at the X site. Thermogravimetric analysis (TGA) of representative samples reveal mass losses of 11.46 wt.% at 446.6 °C and 21.42 wt.% at 683.4 °C due to dehydroxylation and desulfidation, respectively. TGA data also indicate that the natrojarosite structure collapses at 446.6 °C, resulting in the formation of NaFe(SO4)2 and minor hematite. The decomposition products of NaFe(SO4) are hematite and Na,2SO4. Powder X-ray diffraction (XRD) analyses show that the jarosite-group minerals have mean unit-cell parameters of a=7.315 ä and c=016.598 ä. XRD and EMP data support the view that substitutions of Na for K in the A site and full Fe occupancy in the B site can considerably decrease the unit-cell parameter c, but only slightly increase a. The results from this study suggest that the observed oscillatory zoning of jarosite-group minerals at Xitieshan resulted mainly from substitutions of K for Na at the A site and P for S at the X site.

  7. Mineralogical, chemical, and crystallographic properties of supergene jarosite-group minerals from the Xitieshan Pb-Zn sulfide deposit, northern Tibetan Plateau, China

    NASA Astrophysics Data System (ADS)

    Chen, Lei; Li, Jian-Wei; Rye, R. O.; Benzel, W. M.; Lowers, H. A.; He, Ming-Zhong

    2013-08-01

    Supergene jarosite-group minerals are widespread in weathering profiles overlying Pb-Zn sulfide ores at Xitieshan, northern Tibetan Plateau, China. They consist predominantly of K-deficient natrojarosite, with lesser amounts of K-rich natrojarosite and plumbojarosite. Electron microprobe (EMP) analyses, scanning electron microcopy (SEM) investigation, and X-ray mapping reveal that the jarosite-group minerals are characterized by spectacular oscillatory zoning composed of alternating growth bands of K-deficient and K-bearing natrojarosite (K2O >1 wt.%). Plumbojarosite, whenever present, occurs as an overgrowth in the outermost bands, and its composition can be best represented by K0.29Na0.19Pb0.31Fe2.66Al0.22(SO4)1.65(PO4)0.31(AsO4)0.04(OH)7.37. The substitution of monovalent for divalent cations at the A site of plumbojarosite is charge balanced by the substitution of five-valent for six-valent anions in XO4 at the X site. Thermogravimetric analysis (TGA) of representative samples reveal mass losses of 11.46 wt.% at 446.6 °C and 21.42 wt.% at 683.4 °C due to dehydroxylation and desulfidation, respectively. TGA data also indicate that the natrojarosite structure collapses at 446.6 °C, resulting in the formation of NaFe(SO4)2 and minor hematite. The decomposition products of NaFe(SO4)2 are hematite and Na2SO4. Powder X-ray diffraction (XRD) analyses show that the jarosite-group minerals have mean unit-cell parameters of a = 7.315 Å and c = 016.598 Å. XRD and EMP data support the view that substitutions of Na for K in the A site and full Fe occupancy in the B site can considerably decrease the unit-cell parameter c, but only slightly increase a. The results from this study suggest that the observed oscillatory zoning of jarosite-group minerals at Xitieshan resulted mainly from substitutions of K for Na at the A site and P for S at the X site.

  8. Distributed interactive communication in simulated space-dwelling groups.

    PubMed

    Brady, Joseph V; Hienz, Robert D; Hursh, Steven R; Ragusa, Leonard C; Rouse, Charles O; Gasior, Eric D

    2004-03-01

    This report describes the development and preliminary application of an experimental test bed for modeling human behavior in the context of a computer generated environment to analyze the effects of variations in communication modalities, incentives and stressful conditions. In addition to detailing the methodological development of a simulated task environment that provides for electronic monitoring and recording of individual and group behavior, the initial substantive findings from an experimental analysis of distributed interactive communication in simulated space dwelling groups are described. Crews of three members each (male and female) participated in simulated "planetary missions" based upon a synthetic scenario task that required identification, collection, and analysis of geologic specimens with a range of grade values. The results of these preliminary studies showed clearly that cooperative and productive interactions were maintained between individually isolated and distributed individuals communicating and problem-solving effectively in a computer-generated "planetary" environment over extended time intervals without benefit of one another's physical presence. Studies on communication channel constraints confirmed the functional interchangeability between available modalities with the highest degree of interchangeability occurring between Audio and Text modes of communication. The effects of task-related incentives were determined by the conditions under which they were available with Positive Incentives effectively attenuating decrements in performance under stressful time pressure.

  9. Diffusion-equation method for crystallographic figure of merits.

    PubMed

    Markvardsen, Anders J; David, William I F

    2010-09-01

    Global optimization methods play a significant role in crystallography, particularly in structure solution from powder diffraction data. This paper presents the mathematical foundations for a diffusion-equation-based optimization method. The diffusion equation is best known for describing how heat propagates in matter. However, it has also attracted considerable attention as the basis for global optimization of a multimodal function [Piela et al. (1989). J. Phys. Chem. 93, 3339-3346]. The method relies heavily on available analytical solutions for the diffusion equation. Here it is shown that such solutions can be obtained for two important crystallographic figure-of-merit (FOM) functions that fully account for space-group symmetry and allow the diffusion-equation solution to vary depending on whether atomic coordinates are fixed or not. The resulting expression is computationally efficient, taking the same order of floating-point operations to evaluate as the starting FOM function measured in terms of the number of atoms in the asymmetric unit. This opens the possibility of implementing diffusion-equation methods for crystallographic global optimization algorithms such as structure determination from powder diffraction data.

  10. Crystallization and preliminary crystallographic analysis of San Miguel sea lion virus: an animal calicivirus.

    PubMed

    Chen, Rong; Neill, John D; Prasad, B V Venkataram

    2003-02-01

    The Caliciviridae is a family of nonenveloped, icosahedral, positive-sense single-stranded RNA viruses. This family of viruses consists of both animal and human pathogens. Adapting human caliciviruses to cell culture has not been successful, whereas some animal caliciviruses, including San Miguel sea lion virus, have been successfully propagated in vitro. Here we report the crystallization of San Miguel sea lion virus serotype 4 (SMSV4) and the preliminary X-ray crystallographic analysis of the crystals. SMSV4 have been crystallized using the hanging-drop method. These crystals diffracted to approximately 3A resolution using a synchrotron radiation source. A single crystal under cryo-conditions yielded a complete set of diffraction data. Data processing of the diffraction patterns showed that SMSV crystals belong to I23 space group with cell dimensions a=b=c=457 A. The crystallographic asymmetric unit includes five icosahedral asymmetric units, each consisting of three capsid protein subunits. In the space group I23, given the icosahedral symmetry and the size of the virus particle, the location of the particle is constrained to be at the point where the crystallographic 2- and 3-fold axes intersect. The orientation of the virus particle in the unit cell was ascertained by self-rotation function calculations.

  11. Production, purification and preliminary X-ray crystallographic studies of adeno-associated virus serotype 7

    SciTech Connect

    Quesada, Odayme; Gurda, Brittney; Govindasamy, Lakshmanan; McKenna, Robert; Kohlbrenner, Erik; Aslanidi, George; Zolotukhin, Sergei; Muzyczka, Nicholas; Agbandje-McKenna, Mavis

    2007-12-01

    Crystals of baculovirus-expressed adeno-associated virus serotype 7 capsids have been produced which diffract X-rays to ∼3.0 Å resolution. Crystals of baculovirus-expressed adeno-associated virus serotype 7 capsids diffract X-rays to ∼3.0 Å resolution. The crystals belong to the rhombohedral space group R3, with unit-cell parameters a = 252.4, c = 591.2 Å in the hexagonal setting. The diffraction data were processed and reduced to an overall completeness of 79.0% and an R{sub merge} of 12.0%. There are three viral capsids in the unit cell. The icosahedral threefold axis is coincident with the crystallographic threefold axis, resulting in one third of a capsid (20 monomers) per crystallographic asymmetric unit. The orientation of the viral capsid has been determined by rotation-function searches and is positioned at (0, 0, 0) by packing considerations.

  12. The space shuttle payload planning working groups. Volume 1: Astronomy

    NASA Technical Reports Server (NTRS)

    1973-01-01

    The space astronomy missions to be accomplished by the space shuttle are discussed. The principal instrument is the Large Space Telescope optimized for the ultraviolet and visible regions of the spectrum, but usable also in the infrared. Two infrared telescopes are also proposed and their characteristics are described. Other instruments considered for the astronomical observations are: (1) a very wide angle ultraviolet camera, (2) a grazing incidence telescope, (3) Explorer-class free flyers to measure the cosmic microwave background, and (4) rocket-class instruments which can fly frequently on a variety of missions. The stability requirements of the space shuttle for accomplishing the astronomy mission are defined.

  13. Sensor space group analysis for fNIRS data

    PubMed Central

    Tak, S.; Uga, M.; Flandin, G.; Dan, I.; Penny, W.D.

    2016-01-01

    Background Functional near-infrared spectroscopy (fNIRS) is a method for monitoring hemoglobin responses using optical probes placed on the scalp. fNIRS spatial resolution is limited by the distance between channels defined as a pair of source and detector, and channel positions are often inconsistent across subjects. These challenges can lead to less accurate estimate of group level effects from channel-specific measurements. New method This paper addresses this shortcoming by applying random-effects analysis using summary statistics to interpolated fNIRS topographic images. Specifically, we generate individual contrast images containing the experimental effects of interest in a canonical scalp surface. Random-effects analysis then allows for making inference about the regionally specific effects induced by (potentially) multiple experimental factors in a population. Results We illustrate the approach using experimental data acquired during a colour-word matching Stroop task, and show that left frontopolar regions are significantly activated in a population during Stroop effects. This result agrees with previous neuroimaging findings. Compared with existing methods The proposed methods (i) address potential misalignment of sensor locations between subjects using spatial interpolation; (ii) produce experimental effects of interest either on a 2D regular grid or on a 3D triangular mesh, both representations of a canonical scalp surface; and (iii) enables one to infer population effects from fNIRS data using a computationally efficient summary statistic approach (random-effects analysis). Significance of regional effects is assessed using random field theory. Conclusions In this paper, we have shown how fNIRS data from multiple subjects can be analysed in sensor space using random-effects analysis. PMID:26952847

  14. The exocyclic amino group of adenine in Pt(II) and Pd(II) complexes: a critical comparison of the X-ray crystallographic structural data and gas phase calculations.

    PubMed

    Silaghi-Dumitrescu, Radu; Mihály, Béla; Mihály, Timea; Attia, Amr A A; Sanz Miguel, Pablo J; Lippert, Bernhard

    2017-03-17

    A detailed computational (DFT level of theory) study regarding the nature of the exocyclic amino group, N6H2, of the model nucleobase 9-methyladenine (9MeA) and its protonated (9MeAH(+)) and deprotonated forms (9MeA-H), free and metal-complexed, has been conducted. The metals are Pt(II) and Pd(II), bonded to nitrogen-containing co-ligands (NH3, dien, bpy), with N1, N6, and N7 being the metal-binding sites, individually or in different combinations. The results obtained from gas phase calculations are critically compared with X-ray crystallography data, whenever possible. In the majority of cases, there is good qualitative agreement between calculated and experimentally determined C6-N6 bond lengths, but calculated values always show a trend to larger values, by 0.02-0.08 Å. Both methods indicate, with few exceptions, a high degree of double-bond character of C6-N6, consistent with an essentially sp(2)-hybridized N6 atom. The shortest values for C6-N6 distances in X-ray crystal structures are around 1.30 Å. Exceptions refer to cases in which DFT calculations suggest the existence of a hydrogen bond with N6H2 acting as a H bond acceptor, hence a situation with N6 having undergone a substantial hybridization shift toward sp(3). Nevertheless, even in these cases the C6-N6 bond (1.392 Å) is still halfway between a typical C-N single bond (1.48 Å) and a typical C=N double bond (1.28 Å). This scenario is, however, not borne out by X-ray crystallographic results, and is attributed to the absence of counter anions and solvent molecules in the calculated structures.

  15. Student "Facebook" Groups as a Third Space: Between Social Life and Schoolwork

    ERIC Educational Resources Information Center

    Aaen, Janus; Dalsgaard, Christian

    2016-01-01

    The paper examines educational potentials of "Facebook" groups that are created and managed by students without any involvement from teachers. The objective is to study student-managed "Facebook" groups as a "third space" between the institutional space of teacher-managed "Facebook" groups and the…

  16. Controlled crystal dehydration triggers a space-group switch and shapes the tertiary structure of cytomegalovirus immediate-early 1 (IE1) protein.

    PubMed

    Klingl, Stefan; Scherer, Myriam; Stamminger, Thomas; Muller, Yves A

    2015-07-01

    Cytomegalovirus immediate-early 1 (IE1) protein is a key viral effector protein that reprograms host cells. Controlled dehydration experiments with IE1 crystals not only extended their diffraction limit from 2.85 to 2.3 Å resolution but also triggered a monoclinic to tetragonal space-group transition with only minor alterations in the unit-cell parameters. An analysis of the pre-dehydration and post-dehydration crystal structures shows how dehydration rearranges the packing of IE1 molecules to meet the unit-cell constraints of the higher lattice symmetry. The transition from P21 to P43 reduces the number of copies in the asymmetric unit from four to two, and molecules previously related by noncrystallographic symmetry merge into identical crystallographic copies in the tetragonal space group. At the same time, dehydration considerably alters the tertiary structure of one of the two remaining IE1 chains in the asymmetric unit. It appears that this conformational switch is required to compensate for a transition that is assumed to be unfavourable, namely from a highly preferred to a rarely observed space group. At the same time, the dehydration-triggered molecular reshaping could reveal an inherent molecular flexibility that possibly informs on the biological function of IE1, namely on its binding to target proteins from the host cell.

  17. Space Systems Technology Working Group. Executive Report. Revision

    DTIC Science & Technology

    1994-09-01

    and make the needed adjustments. Today, some noncritical technologies, such as all "space-qualified" cryocoolers , are controlled. Under the new export...energy, focused into a heat receiver, heats a working fluid. The working fluid drives a heat engine, using either a Brayton, Rankine, or Stirling ...and includes the development of microchannel heat exchangers, cryogenic refrigerators ( cryocoole . ) and heat pipes that have an effective thermal

  18. Group calls for space policies to transcend politics

    NASA Astrophysics Data System (ADS)

    Showstack, Randy

    2012-06-01

    At a 22 May briefing, the American Institute of Aeronautics and Astronautics (AIAA) called on Congress to “establish space exploration policy goals which transcend partisan political differences.” AIAA president and former NASA administrator Michael Griffin said the “goal of establishing human capability to b e a space-faring species is not a short-term goal,” nor is it a goal that belongs to only one political party. “We will not reach long-term goals without a stable, coherent, sensible plan that transcends elections and leaders,” said Griffin, who has provided advice to Republican U.S. presidential candidate Mitt Romney. Griffin pointed to NASA's 2008 authorization as providing the kind of vision needed for NASA. The act called for human return to the Moon and preparation for the capability for permanent bases on the Moon, among other things, he said. “That's the kind of thing that we need. All of the goals espoused by the 2008 act were long-term, generational, strategic in scope,” Griffin said, adding that the act, which had bipartisan support, demonstrated “the kind of societal support, rather than political support, that I believe our space program deserves.”

  19. Scanning of magnetic space groups and the analysis of non-magnetic domain walls.

    PubMed

    Janovec, V; Litvin, D B

    2007-09-01

    Similarly to atomic positions in a crystal being fixed, or at least constrained by the space group of that crystal, the displacements of atoms in a domain wall are determined or constrained by the symmetry of the wall given by the sectional layer group of the corresponding domain pair. The sectional layer group can be interpreted as comprised of operations that leave invariant a plane transecting two overlapping structures, the domain states of the two domains adhering to the domain wall. The procedure of determining the sectional layer groups for all orientations and positions of a transecting plane is called scanning of the space group. Scanning of non-magnetic space groups has been described and tabulated. It is shown here that the scanning of magnetic groups can be determined from that of non-magnetic groups. The information provided by scanning of magnetic space groups can be utilized in the symmetry analysis of domain walls in non-magnetic crystals since, for any dichromatic space group, which expresses the symmetry of overlapped structures of two non-magnetic domains, there exists an isomorphic magnetic space group. Consequently, a sectional layer group of a magnetic space group expresses the symmetry of a non-magnetic domain wall. Examples of this are given in the symmetry analysis of ferroelectric domain walls in non-magnetic perovskites.

  20. Polyimides Containing Pendent Phosphine Oxide Groups for Space Applications

    NASA Technical Reports Server (NTRS)

    Thompson, C. M.; Smith, J. G., Jr.; Watson, K. A.; Connell, J. W.

    2002-01-01

    As part of an ongoing materials development activity to produce high performance polymers that are durable to the space environment, phosphine oxide containing polyimides have been under investigation. A novel dianhydride was prepared from 2,5-dihydroxyphenyldiphenylphosphine oxide in good yield. The dianhydride was reacted with commercially available diamines, and a previously reported diamine was reacted with commercially available dianhydrides to prepare isomeric polyimides. The physical and mechanical properties, particularly thermal and optical properties, of the polymers were determined. One material exhibited a high glass transition temperature, high tensile properties, and low solar absorptivity. The chemistry, physical, and mechanical properties of these resins will be discussed.

  1. On Spaces of Commuting Elements in Lie Groups

    DTIC Science & Technology

    2014-02-25

    Zn;G) follows from that of Comm(G) for any cohomology theory. The results for singular homology of Comm(G) are given in terms of the tensor algebra ...cohomology theory. The results for singular homology of Comm(G) are given in terms of the tensor algebra generated by the reduced homology of a maximal...components, for π the fundamental group of a closed oriented surface and G a finite cover of a projective special linear group. For non-negative integers n

  2. Faithful actions of locally compact quantum groups on classical spaces

    NASA Astrophysics Data System (ADS)

    Goswami, Debashish; Roy, Sutanu

    2017-03-01

    We construct examples of locally compact quantum groups coming from bicrossed product construction, including non-Kac ones, which can faithfully and ergodically act on connected classical (noncompact) smooth manifolds. However, none of these actions can be isometric in the sense of Goswami (Commun Math Phys 285(1):141-160, 2009), leading to the conjecture that the result obtained by Goswami and Joardar (Rigidity of action of compact quantum groups on compact, connected manifolds, 2013. arXiv:1309.1294) about nonexistence of genuine quantum isometry of classical compact connected Riemannian manifolds may hold in the noncompact case as well.

  3. Crystallographic Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-06-01

    Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows.

  4. Crystallographic Lattice Boltzmann Method

    PubMed Central

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-01-01

    Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows. PMID:27251098

  5. Renormalization group equation for f (R ) gravity on hyperbolic spaces

    NASA Astrophysics Data System (ADS)

    Falls, Kevin; Ohta, Nobuyoshi

    2016-10-01

    We derive the flow equation for the gravitational effective average action in an f (R ) truncation on hyperbolic spacetimes using the exponential parametrization of the metric. In contrast to previous works on compact spaces, we are able to evaluate traces exactly using the optimized cutoff. This reveals in particular that all modes can be integrated out for a finite value of the cutoff due to a gap in the spectrum of the Laplacian, leading to the effective action. Studying polynomial solutions, we find poorer convergence than has been found on compact spacetimes even though at small curvature the equations only differ in the treatment of certain modes. In the vicinity of an asymptotically free fixed point, we find the universal beta function for the R2 coupling and compute the corresponding effective action which involves an R2log (R2) quantum correction.

  6. Preliminary crystallographic analysis of the bacteriophage P22 portal protein.

    PubMed

    Cingolani, Gino; Moore, Sean D; Prevelige, Peter E; Johnson, John E

    2002-07-01

    Portal proteins are components of large oligomeric dsDNA pumps connecting the icosahedral capsid of tailed bacteriophages to the tail. Prior to the tail attachment, dsDNA is actively pumped through a central cavity formed by the subunits. We have studied the portal protein of bacteriophage P22, which is the largest connector characterized among the tailed bacteriophages. The molecular weight of the monomer is 82.7 kDa, and it spontaneously assembles into an oligomeric structure of approximately 1.0 MDa. Here we present a preliminary biochemical and crystallographic characterization of this large macromolecular complex. The main difficulties related to the crystallization of P22 portal protein lay in the intrinsic dynamic nature of the portal oligomer. Recombinant connectors assembled from portal monomers expressed in Escherichia coli form rings of different stoichiometry in solution, which cannot be separated on the basis of their size. To overcome this intrinsic heterogeneity we devised a biochemical purification that separates different ring populations on the basis of their charge. Small ordered crystals were grown from drops containing a high concentration of the kosmotropic agent tert-butanol and used for data collection. A preliminary crystallographic analysis to 7.0-A resolution revealed that the P22 portal protein crystallized in space group I4 with unit cell dimensions a=b=409.4A, c=260.4A. This unit cell contains a total of eight connectors. Analysis of the noncrystallographic symmetry by the self-rotation function unambiguously confirmed that bacteriophage P22 portal protein is a dodecamer with a periodicity of 30 degrees. The cryo-EM reconstruction of the dodecahedral bacteriophage T3 portal protein will be used as a model to initiate phase extension and structure determination.

  7. The birth of an infant decreases group spacing in a zoo-housed lowland gorilla group (Gorilla gorilla gorilla).

    PubMed

    Kurtycz, Laura M; Shender, Marisa A; Ross, Stephen R

    2014-01-01

    Changes in group composition can alter the behavior of social animals such as gorillas. Although gorilla births are presumed to affect group spacing patterns, there is relatively little data about how these events affect gorilla group cohesion. We investigated how members of a western lowland gorilla group (n = 6) at Lincoln Park Zoo (Chicago, IL, USA) spaced themselves prior to and after the birth of an infant, to investigate changes in group cohesion. Gorillas were housed in an indoor-outdoor enclosure in which access to the outdoors was permitted when temperatures exceeded 5°C. We recorded spatial locations of each group member using 30-min group scans on tablet computers with an electronic map interface, as well as noting their access to outdoor areas. Data from the 4 months following the birth was compared to a control period corresponding to early pregnancy. We measured distances between all possible group dyads for each scan and subsequently calculated a mean distance between all group members. An ANOVA revealed that access to the outdoors had no effect on group spacing (F(1,56) = 0.066, P = 0.799). However, the presence of an infant resulted in a significant reduction in inter-individual distance (F(1,56) = 23.988, P = 0.000), decreasing inter-individual spacing by 12.5%. This information helps characterize the behavioral impact of a new birth on captive gorilla social structure and could potentially inform future management of breeding gorilla groups.

  8. The space shuttle payload planning working groups. Volume 6: Communications and navigation

    NASA Technical Reports Server (NTRS)

    1973-01-01

    The findings of the Communications and Navigation working group of the space shuttle payload planning activity are presented. The basic goals to be accomplished are to increase the use of space systems and to develop new space capabilities for providing communication and navigation services to the user community in the 1980 time period. Specific experiments to be conducted for improving space communication and navigation capabilities are defined. The characteristics of the experimental equipment required to accomplish the mission are discussed.

  9. Triboluminescence dominated by crystallographic orientation

    NASA Astrophysics Data System (ADS)

    Wang, Kuifang; Ma, Liran; Xu, Xuefeng; Wen, Shizhu; Luo, Jianbin

    2016-05-01

    Triboluminescence (TL) is an optical phenomenon that has a long and varied history with broad applications, such as damage detection, X-ray source, and mass health monitoring sensor. So far, the properties and mechanisms of TL remain not completely understood. The TL properties emitted during the sliding contact between Al2O3 and SiO2 surfaces were studied along different crystallographic orientations. In this study, the TL intensity of Al2O3 was significantly enhanced as Al2O3 surface was along a particular crystallographic orientation, which is an unconventional phenomenon. TL enhancement of Al2O3 was not affected by air atmosphere and atomic stocking mode of Al2O3. The enhancement mechanism of Al2O3 may be influenced by the surface state of Al2O3. This work provides a new method to control the intensity of TL and novel ideas to elucidate the TL mechanism.

  10. Triboluminescence dominated by crystallographic orientation

    PubMed Central

    Wang, Kuifang; Ma, Liran; Xu, Xuefeng; Wen, Shizhu; Luo, Jianbin

    2016-01-01

    Triboluminescence (TL) is an optical phenomenon that has a long and varied history with broad applications, such as damage detection, X-ray source, and mass health monitoring sensor. So far, the properties and mechanisms of TL remain not completely understood. The TL properties emitted during the sliding contact between Al2O3 and SiO2 surfaces were studied along different crystallographic orientations. In this study, the TL intensity of Al2O3 was significantly enhanced as Al2O3 surface was along a particular crystallographic orientation, which is an unconventional phenomenon. TL enhancement of Al2O3 was not affected by air atmosphere and atomic stocking mode of Al2O3. The enhancement mechanism of Al2O3 may be influenced by the surface state of Al2O3. This work provides a new method to control the intensity of TL and novel ideas to elucidate the TL mechanism. PMID:27193511

  11. NATO RTO Space Science and Technology Advisory Group (SSTAG) Recommendations for Space Research Topics

    DTIC Science & Technology

    2007-02-01

    4.25 Ionospheric Research 37 4.26 Space-Based Radar Technology and Applications 38 4.27 Space-Based Multi- and Hyperspectral Sensors Technology and...4 24 Upper Atmospheric Research 4 25 Ionospheric Research 3 16 Spacecraft Power Systems and Propulsion 2 23 Satellite and Sensor Protection 2...25 Ionospheric Research The topic will improve use and access to bandwidth and frequency spectrum, as well as worldwide, reliable, precise

  12. Effects of group size and floor space allowance on grouped sows: aggression, stress, skin injuries, and reproductive performance.

    PubMed

    Hemsworth, P H; Rice, M; Nash, J; Giri, K; Butler, K L; Tilbrook, A J; Morrison, R S

    2013-10-01

    A total of 3,120 sows, in 4 time replicates, were used to determine the effects of group size and floor space on sow welfare using behavioral, physiological, health, and fitness variables. Within 1 to 7 d postinsemination, sows were assigned randomly to treatments of a 3 by 6 factorial arrangement, with 3 group sizes (10, 30, or 80 sows/pen) and 6 floor space allowances (1.4, 1.8, 2.0, 2.2, 2.4, or 3.0 m(2)/sow). Sows were housed on partially slatted concrete floors, and overhead feeders delivered 4 times/day to provide a total of 2.5 kg of feed/sow. As pen space increased from 1.4 to 3.0 m(2)/sow, aggression at feeding decreased from about 9 to 7 bouts/sow (linear, P = 0.029) and plasma cortisol concentrations decreased from about 28 to 21 ng/mL (linear, P = 0.0089) at 2 d. Although the results are in accord with a linear decline from 1.4 to 3 m(2)/sow, the results are also in accord with a decline in these measurements from 1.4 to 1.8 m(2)/sow and no further decline greater than 1.8 m(2)/sow. Farrowing rate (percentage of inseminated sows that farrowed) also increased from about 60 to 75% as space increased from 1.4 to 3.0 m(2)/sow (linear, P = 0.012). Group size was related to skin injuries on d 9 (P = 0.0017), 23 (P = 0.0046), and 51 (P = 0.0006), with groups of 10 consistently having the lowest number of total injuries over this period. Based on the aggression and cortisol results, it is credible to judge that, within the range of floor space allowances studied, sow welfare improves with increased space. However, from a sow welfare perspective, the experiment had insufficient precision to determine what is an adequate space allowance for sows. Thus, although the results definitely support a space allowance of 1.4 m(2)/sow being too small, it is not possible to give guidance on an actual space allowance at mixing that is adequate.

  13. Unusual space-group pseudo symmetry in crystals of human phosphopantothenoylcysteine decarboxylase

    SciTech Connect

    Manoj, N.; Ealick, S.E.

    2010-12-01

    Phosphopantothenoylcysteine (PPC) decarboxylase is an essential enzyme in the biosynthesis of coenzyme A and catalyzes the decarboxylation of PPC to phosphopantetheine. Human PPC decarboxylase has been expressed in Escherichia coli, purified and crystallized. The Laue class of the diffraction data appears to be {bar 3}m, suggesting space group R32 with two monomers per asymmetric unit. However, the crystals belong to the space group R3 and the asymmetric unit contains four monomers. The structure has been solved using molecular replacement and refined to a current R factor of 29%. The crystal packing can be considered as two interlaced lattices, each consistent with space group R32 and with the corresponding twofold axes parallel to each other but separated along the threefold axis. Thus, the true space group is R3 with four monomers per asymmetric unit.

  14. Stochastic formulation of the renormalization group: supersymmetric structure and topology of the space of couplings

    NASA Astrophysics Data System (ADS)

    Gaite, José

    2004-10-01

    The exact or Wilson renormalization group equations can be formulated as a functional Fokker-Planck equation in the infinite-dimensional configuration space of a field theory, suggesting a stochastic process in the space of couplings. Indeed, the ordinary renormalization group differential equations can be supplemented with noise, making them stochastic Langevin equations. Furthermore, if the renormalization group is a gradient flow, the space of couplings can be endowed with a supersymmetric structure a la Parisi-Sourlas. The formulation of the renormalization group as supersymmetric quantum mechanics is useful for analysing the topology of the space of couplings by means of Morse theory. We present simple examples with one or two couplings.

  15. Managing space for managed care: the challenge for a multispecialty group practice.

    PubMed

    Berkoff, M J; Burns, L A

    1996-07-01

    A project that began as an architectural study to determine space requirements and remedy space deficiencies for an academic medical center's faculty multispecialty group practice led to development of an analytical methodology for assessing real space needs and viable options for solutions in the context of the group's operational policies, physician practice patterns, and business goals. Major facility investments for new or renovated construction demand significant capital expenditure, which can severely affect a group's ability to complete as a financially viable player in a marketplace environment of increasingly competitive managed care delivery systems. The methodology created during this project helped the group practice to understand how they could optimize the use of existing space, minimize capital costs, and provide flexibility for future developments.

  16. SHELXT – Integrated space-group and crystal-structure determination

    SciTech Connect

    Sheldrick, George M.

    2015-01-01

    SHELXT automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present. The new computer program SHELXT employs a novel dual-space algorithm to solve the phase problem for single-crystal reflection data expanded to the space group P1. Missing data are taken into account and the resolution extended if necessary. All space groups in the specified Laue group are tested to find which are consistent with the P1 phases. After applying the resulting origin shifts and space-group symmetry, the solutions are subject to further dual-space recycling followed by a peak search and summation of the electron density around each peak. Elements are assigned to give the best fit to the integrated peak densities and if necessary additional elements are considered. An isotropic refinement is followed for non-centrosymmetric space groups by the calculation of a Flack parameter and, if appropriate, inversion of the structure. The structure is assembled to maximize its connectivity and centred optimally in the unit cell. SHELXT has already solved many thousand structures with a high success rate, and is optimized for multiprocessor computers. It is, however, unsuitable for severely disordered and twinned structures because it is based on the assumption that the structure consists of atoms.

  17. Effects of varying floor space on aggressive behavior and cortisol concentrations in group-housed sows.

    PubMed

    Hemsworth, P H; Morrison, R S; Tilbrook, A J; Butler, K L; Rice, M; Moeller, S J

    2016-11-01

    Floor space is an important determinant of aggression and stress in group-housed sows, and the aim of the present experiment was to comprehensively examine the effects of floor space in the range of 1.45 to 2.90 m/sow from mixing until 27 d after insemination on aggression, stress, and reproduction of group-housed sows. A previous experiment on the effects of floor space indicated spatial variability across and along the research facility in both sow aggression and stress. To minimize this spatial variability within the research facility, similar-sized pens but with varying groups sizes (10-20) in 4 separate blocks of 3 contiguous pens within each of 9 time replicates (180 sows/replicate) were used to examine 6 space allowances (1.45-2.9 m/sow). Space treatments were appropriately randomized to pens. Although it may be argued that space allowance is confounded with group size in this design, there was no evidence in our previous experiment of group size effects, for pens of 10 to 80 sows, or appreciable interactions between space and group size on aggression, stress, and reproduction. In the present experiment, sows were introduced to treatments within 4 d of insemination and were floor fed 4 times per day (2.5 kg/sow per d). On both Days 2 and 26 after mixing, aggressive behavior (bites and knocks) at feeding and plasma cortisol concentrations were measured. Restricted maximum likelihood mixed model analyses were used to examine the treatment effect after accounting for replicate and random spatial location effects within replicate. There was a consistent linear effect of floor space allowance on aggression at feeding at Day 2 ( < 0.0001) and plasma cortisol concentrations at Day 2 ( = 0.0003), with aggression and stress declining with increasing space. However, there were no effects of space allowance on aggression and stress at Day 26 ( = 0.14 and = 0.79, respectively). These results show that increased floor space in the immediate post-mixing period reduces

  18. Markov processes and partial differential equations on a group: the space-homogeneous case

    NASA Astrophysics Data System (ADS)

    Bendikov, A. D.

    1987-10-01

    CONTENTS Introduction Terminology and notation Chapter I. Potential theory of conjugate processes § 1.1. Markov processes and harmonic spaces § 1.2. Processes of class \\mathscr{A} and Brelot spaces § 1.3. Processes of class \\mathscr{B} and Bauer spaces Chapter II. Space-homogeneous processes on a group § 2.1. Space-homogeneous processes and harmonic structures § 2.2. Quasidiagonal processes § 2.3. An example of a non-quasidiagonal process Chapter III. Elliptic equations on a group § 3.1. Admissible distributions and multipliers § 3.2. Weak solutions of elliptic equations ( L_p-theory) § 3.3. Weyl's lemma and the hypoelliptic property References

  19. The effect of in-line spacing of two cylinder groups on the Morison force coefficients

    SciTech Connect

    Smith, D.J.; Haritos, N.

    1996-12-31

    This paper describes some results from an experimental study undertaken in the University of Melbourne`s Michell Laboratory which has investigated the interference effect associated with closely spaced cylinder groups on the in-line Morison force coefficients. Previous experimental studies undertaken at the University of Melbourne identified that the closely spaced cylinder range, (spacing to diameter ratio less than 3), is critical to the determination of the Morison force coefficients for tandem cylinders. The current research extends the previous work conducted in the department by investigating in more detail the closely spaced cylinder regime whilst extending results into the drag dominant regime (Keulegan-Carpenter number > 20). Results presented herein are limited to the exploration of the effect of varying the spacing of two cylinder groups oriented in-line to the direction of the uni-directional waves.

  20. Challenges in Teaching Space Physics to Different Target Groups From Space Weather Forecasters to Heavy-weight Theorists

    NASA Astrophysics Data System (ADS)

    Koskinen, H. E.

    2008-12-01

    Plasma physics as the backbone of space physics is difficult and thus the space physics students need to have strong foundations in general physics, in particular in classical electrodynamics and thermodynamics, and master the basic mathematical tools for physicists. In many universities the number of students specializing in space physics at Master's and Doctoral levels is rather small and the students may have quite different preferences ranging from experimental approach to hard-core space plasma theory. This poses challenges in building up a study program that has both the variety and depth needed to motivate the best students to choose this field. At the University of Helsinki we require all beginning space physics students, regardless whether they enter the field as Master's or Doctoral degree students, to take a one-semester package consisting of plasma physics and its space applications. However, some compromises are necessary. For example, it is not at all clear, how thoroughly Landau damping should be taught at the first run or how deeply should the intricacies of collisionless reconnection be discussed. In both cases we have left the details to an optional course in advanced space physics, even with the risk that the student's appreciation of, e.g., reconnection may remain at the level of a magic wand. For learning experimental work, data analysis or computer simulations we have actively pursued arrangements for the Master's degree students to get a summer employments in active research groups, which usually lead to the Master's theses. All doctoral students are members of research groups and participate in experimental work, data analysis, simulation studies or theory development, or any combination of these. We emphasize strongly "learning by doing" all the way from the weekly home exercises during the lecture courses to the PhD theses which in Finland consist typically of 4-6 peer-reviewed articles with a comprehensive introductory part.

  1. Cassia grandis Linn. f. seed galactomannan: structural and crystallographical studies.

    PubMed

    Joshi, Harsha; Kapoor, Virendra P

    2003-09-01

    Cassia grandis is a small or medium sized tree, found in abundance throughout India. The seeds contain about 50% endosperm gum and possess the characteristics of becoming a potential source of seed gum. The purified polysaccharide has been characterized as a pure galactomannan having a mannose-galactose ratio of 3.15; molecular weight (Mw) 80,200; polydispersity (Mw/Mn), 1.35 and intrinsic viscosity [eta], 848 mL/g. Methylation, periodate oxidation, Smith degradation and 13C NMR studies confirm that the polysaccharide has the basic structure of legume galactomannans consisting of a beta-(1-->4)-linked main mannan backbone to which galactose units are attached at O-6. The orthorhombic lattice constants of the hydrated gum are as follows: a=9.00, b=24.81, c=10.30 A. The crystallographic data establish that the probable space group symmetry of the unit cell is P2(1)2(1)2. The results are in contradiction to earlier reports (Indian J. Chem. 16B (1978) 966; J. Indian Chem. Soc. 55 (1978) 1216) in which a non-galactomannan polysaccharide structure has been assigned having a main chain of (1-->4)-linked galactose and mannose units in the molar ratio 6:3, where 50% of the galactose units branched with two galactose and one mannose through 1-->3 linkage.

  2. Current Activities and Capabilities of the Terrestrial Environment Group at NASA's Marshall Space Flight Center

    NASA Technical Reports Server (NTRS)

    Roberts, Barry C.; Batts, Wade

    1997-01-01

    The National Aeronautics and Space Administration (NASA) designated Marshall Space Flight Center (MSFC) the center of excellence for space transportation. The Aerospace Environments and Effects (AEE) team of the Electromagnetics and Aerospace Environments Branch (EL23) in the Systems Analysis and Integration Laboratory at MSFC, supports the center of excellence designation by providing near-Earth space, deep space, planetary, and terrestrial environments expertise to projects as required. The Terrestrial Environment (TE) group within the AEE team maintains an extensive TE data base. Statistics and models derived from this data are applied to the design and development of new aerospace vehicles, as well as performance enhancement of operational vehicles such as the Space Shuttle. The TE is defined as the Earth's atmospheric environment extending from the surface to orbital insertion altitudes (approximately 90 km).

  3. Spacing and Site Isolation of Amine Groups in 3-Aminopropyl-Grafted Silica Materials - The Role of Protecting Groups

    SciTech Connect

    Hicks, Jason C; Dabestani, Reza T; Buchanan III, A C; Jones, Christopher W

    2006-01-01

    The relative spacing of amines in 3-aminopropylsilyl-grafted silica is studied by solid-state fluorescence spectroscopy of 1-pyrenecarboxylic acid (PCA) and 1-pyrenebutyric acid (PBA) bound to traditionally prepared, deprotected benzyl- or deprotected trityl-spaced aminosilicas. Thermogravimetric analysis and FT-Raman spectroscopy results show evidence that the protected imine can be cleaved to yield the corresponding amine in essentially quantitative yield. The steady-state fluorescence spectroscopic data of either PCA or PBA indicate that the number of amine pairs on the surface separated by a distance of 1 nm or less decreases as the total amine loading decreases. Both the intensity ratio of the excimer band to the monomer band (I{sub 470}/I{sub 384} or I{sub exc}/I{sub mon}) and lifetime decay studies of the fluorophore are useful probes of the amine spacing. Separation of amines on the surface can be achieved by either use of a protected synthesis route or through reduction of the concentration of the unprotected 3-aminopropyltrimethoxysilane used in the grafting solution. However, the two routes lead to materials with significantly different average amine spacings. Due to clustering of unprotected amines in solution before grafting or on the surface during the grafting process, amine-amine distances on the surface of materials prepared by an unprotected synthesis are on average smaller than when a protected synthesis is used. With the protected synthesis, evidence suggests that the amines are more isolated, with larger average amine-amine distances when compared to corresponding materials with a similar amine loading prepared via an unprotected synthesis. This is attributed to both the steric influence of the protecting groups and a reduction in silane clustering in solution due to protection of the amines before grafting. Thus, the mechanism of surface amine spacing when using the protection-deprotection strategy appears to involve both of these factors

  4. National facilities study. Volume 5: Space research and development facilities task group

    NASA Technical Reports Server (NTRS)

    1994-01-01

    With the beginnings of the U.S. space program, there was a pressing need to develop facilities that could support the technology research and development, testing, and operations of evolving space systems. Redundancy in facilities that was once and advantage in providing flexibility and schedule accommodation is instead fast becoming a burden on scarce resources. As a result, there is a clear perception in many sectors that the U.S. has many space R&D facilities that are under-utilized and which are no longer cost-effective to maintain. At the same time, it is clear that the U.S. continues to possess many space R&D facilities which are the best -- or among the best -- in the world. In order to remain world class in key areas, careful assessment of current capabilities and planning for new facilities is needed. The National Facility Study (NFS) was initiated in 1992 to develop a comprehensive and integrated long-term plan for future aerospace facilities that meets current and projected government and commercial needs. In order to assess the nation's capability to support space research and development (R&D), a Space R&D Task Group was formed. The Task Group was co-chaired by NASA and DOD. The Task Group formed four major, technologically- and functionally- oriented working groups: Human and Machine Operations; Information and Communications; Propulsion and Power; and Materials, Structures, and Flight Dynamics. In addition to these groups, three supporting working groups were formed: Systems Engineering and Requirements; Strategy and Policy; and Costing Analysis. The Space R&D Task Group examined several hundred facilities against the template of a baseline mission and requirements model (developed in common with the Space Operations Task Group) and a set of excursions from the baseline. The model and excursions are described in Volume 3 of the NFS final report. In addition, as a part of the effort, the group examined key strategic issues associated with space R

  5. Crystallization and preliminary crystallographic studies of a cysteine protease inhibitor from the human nematode parasite Ascaris lumbricoides.

    PubMed

    Liu, Sanling; Dong, Jianmei; Mei, Guoqiang; Liu, Guiyun; Xu, Wei; Su, Zhong; Liu, Jinsong

    2011-02-01

    The cysteine protease inhibitor from Ascaris lumbricoides, a roundworm that lives in the human intestine, may be involved in the suppression of human immune responses. Here, the molecular cloning, protein expression and purification, preliminary crystallization and crystallographic characterization of the cysteine protease inhibitor from A. lumbricoides are reported. The rod-shaped crystal belonged to space group C2, with unit-cell parameters a = 99.40, b = 37.52, c = 62.92 Å, β = 118.26°. The crystal diffracted to 2.1 Å resolution and contained two molecules in the asymmetric unit.

  6. Preparation, crystallization and preliminary crystallographic analysis of old yellow enzyme from Trypanosoma cruzi

    SciTech Connect

    Sugiyama, Shigeru; Tokuoka, Keiji; Uchiyama, Nahoko; Okamoto, Naoki; Okano, Yousuke; Matsumura, Hiroyoshi; Inaka, Koji; Urade, Yoshihiro; Inoue, Tsuyoshi

    2007-10-01

    Old yellow enzyme from Trypanosoma cruzi, has been crystallized using the hanging-drop vapour-diffusion method. Old yellow enzyme (OYE) is an NADPH oxidoreductase that contains a flavin mononucleotide as a prosthetic group. The OYE from Trypanosoma cruzi, which produces prostaglandin F{sub 2α}, a potent mediator of various physiological and pathological processes, from prostaglandin H2. The protein was recombinantly expressed and purified from Escherichia coli and was crystallized using the hanging-drop vapour-diffusion method. The crystal belongs to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 56.3, b = 78.8, c = 78.8 Å, β = 93.4° and two molecules per asymmetric unit. The crystals were suitable for X-ray crystallographic studies and diffracted to 1.70 Å resolution. A Patterson search method is in progress using the structure of OYE from Pseudomonas putida as a starting model.

  7. The space shuttle payload planning working groups. Volume 3: High energy astrophysics

    NASA Technical Reports Server (NTRS)

    1973-01-01

    The findings of the High Energy Astrophysics working group of the space shuttle payload planning activity are presented. The objectives to be accomplished during space shuttle missions are defined as: (1) X-ray astronomy, (2) hard X-ray and gamma ray astronomy, and (3) cosmic ray astronomy. The instruments and test equipment required to accomplish the mission are identified. Recommendations for managing the installation of the equipment and conducting the missions are included.

  8. Space group revsion of the triclinic polymorph of salicyl-aldehyde azine.

    PubMed

    Saeed, Aamer; Bolte, Michael; Arshad, Muhammad

    2012-02-01

    The structure of the title compound, C(14)H(12)N(2)O(2) {systematic name: 2,2'-[hydrazinediylidenebis(methanylyl-idene)]diphen-ol}, has already been determined in the triclinic space group P[Formula: see text] with Z = 4 [El-Medani, Aboaly, Abdalla & Ramadan (2004 ▶). Spectrosc. Lett.37, 619-632]. However, the correct space group should be P2(1)/c with Z = 4. This structure is a new polymorph of the already known monoclinic polymorph of salicyladehyde azine, which crystallizes in space group P2(1)/n with Z = 2. The benzene rings form a dihedral angle of 46.12 (9)°. Two intramolucular O-H⋯N hydrogen bonds occur.

  9. A theorem on the Schwartz space of a reductive Lie group

    PubMed Central

    Arthur, James

    1975-01-01

    The purpose of this paper is to define the Fourier transform of an arbitrary tempered distribution on a reductive Lie group. To this end we define a topological vector space, [unk](Ĝ), in terms of the classes of irreducible unitary representations of G, which plays role of a dual Schwartz space. Our main theorem then asserts that the usual L2 Fourier transform, when restricted to functions in the Schwartz space, [unk](G) defined by Harish-Chandra, provides a topological isomorphism from [unk](G) onto [unk](Ĝ). PMID:16592293

  10. Recombinant production, crystallization and X-ray crystallographic structure determination of the peptidyl-tRNA hydrolase of Pseudomonas aeruginosa

    SciTech Connect

    Hughes, Ronny C.; McFeeters, Hana; Coates, Leighton; McFeeters, Robert L.

    2014-10-15

    The peptidyl-tRNA hydrolase enzyme from the pathogenic bacterium Pseudomonas aeruginosa (Pth; EC 3.1.1.29) has been cloned, expressed in Escherichia coli and crystallized for X-ray structural analysis. Suitable crystals were grown using the sitting-drop vapour-diffusion method after one week of incubation against a reservoir solution consisting of 20% polyethylene glycol 4000, 100 mM Tris pH 7.5, 10%(v/v) isopropyl alcohol. The crystals were used to obtain the three-dimensional structure of the native protein at 1.77 Å resolution. The structure was determined by molecular replacement of the crystallographic data processed in space group P6122 with unit-cell parameters a = b = 63.62,c = 155.20 Å, α = β = 90, γ = 120°. The asymmetric unit of the crystallographic lattice was composed of a single copy of the enzyme molecule with a 43% solvent fraction, corresponding to a Matthews coefficient of 2.43 Å3 Da-1. The crystallographic structure reported here will serve as the foundation for future structure-guided efforts towards the development of novel small-molecule inhibitors specific to bacterial Pths.

  11. Johnson Space Center's Risk and Reliability Analysis Group 2008 Annual Report

    NASA Technical Reports Server (NTRS)

    Valentine, Mark; Boyer, Roger; Cross, Bob; Hamlin, Teri; Roelant, Henk; Stewart, Mike; Bigler, Mark; Winter, Scott; Reistle, Bruce; Heydorn,Dick

    2009-01-01

    The Johnson Space Center (JSC) Safety & Mission Assurance (S&MA) Directorate s Risk and Reliability Analysis Group provides both mathematical and engineering analysis expertise in the areas of Probabilistic Risk Assessment (PRA), Reliability and Maintainability (R&M) analysis, and data collection and analysis. The fundamental goal of this group is to provide National Aeronautics and Space Administration (NASA) decisionmakers with the necessary information to make informed decisions when evaluating personnel, flight hardware, and public safety concerns associated with current operating systems as well as with any future systems. The Analysis Group includes a staff of statistical and reliability experts with valuable backgrounds in the statistical, reliability, and engineering fields. This group includes JSC S&MA Analysis Branch personnel as well as S&MA support services contractors, such as Science Applications International Corporation (SAIC) and SoHaR. The Analysis Group s experience base includes nuclear power (both commercial and navy), manufacturing, Department of Defense, chemical, and shipping industries, as well as significant aerospace experience specifically in the Shuttle, International Space Station (ISS), and Constellation Programs. The Analysis Group partners with project and program offices, other NASA centers, NASA contractors, and universities to provide additional resources or information to the group when performing various analysis tasks. The JSC S&MA Analysis Group is recognized as a leader in risk and reliability analysis within the NASA community. Therefore, the Analysis Group is in high demand to help the Space Shuttle Program (SSP) continue to fly safely, assist in designing the next generation spacecraft for the Constellation Program (CxP), and promote advanced analytical techniques. The Analysis Section s tasks include teaching classes and instituting personnel qualification processes to enhance the professional abilities of our analysts

  12. Status of the IAA study group on traffic management rules for space operations

    NASA Astrophysics Data System (ADS)

    Contant, Corinne; Lala, Petr; Schrogl, Kai-Uwe

    2007-10-01

    The investigation of space traffic and its management has only recently become a point of wider discussion. In particular, the series of workshops organized by the American Institute of Aeronautics and Astronautics (AIAA) and other international organizations on international cooperation highlighted the issue. It was discussed thoroughly at the workshops, which took place in 1999 and 2001, respectively. It was at the 2001 workshop, when the suggestion was made that an International Academy of Astronautics (IAA) Study on the subject of space traffic management should be prepared. This suggestion was taken up and a proposal was presented to the Board of Trustees of IAA, which, in late 2001, accepted this proposal. Following this, an interdisciplinary study group of around 20 persons was composed. One early milestone in the process of work was the conduct of an International Institute of Space Law (IISL)/European Center of Space Law (ECSL) Symposium alongside the 2002 session of the United Nations Committee on the Peaceful Uses of Outer Space (UNCOPUOS) Legal Subcommittee. This symposium consisted of presentations of members of the IAA study group. Also, close coordination with other study projects of IAA, in particular with the one on space debris, is sought. This paper presents the status of work of the study group, in particular, the approach and the scope of the study as well as its preliminary findings. The study group intends to finalize its work in early 2004, in order to be able to put the study before IAA and launch its review process before the 2004 International Astronautical Congress. Following this review, the study will be published and may be expected to make an impact in fora like the UNCOPUOS. The authors of this paper act as the coordinators/the rapporteur to this study. The paper will be presented in the IAA—as well as the IISL—session dealing with space traffic, by that bridging the two areas and seeking input from various sources.

  13. Crystallographic Features and State Stability of the Decagonal Quasicrystal in the Al-Co-Cu Alloy System

    NASA Astrophysics Data System (ADS)

    Nakayama, Kei; Mizutani, Akito; Koyama, Yasumasa

    2016-11-01

    In the Al-Co-Cu alloy system, both the decagonal quasicrystal with the space group of Poverline{10}m2 and its approximant Al13Co4 phase with monoclinic Cm symmetry are present around 20 at. % Co-10 at. % Cu. In this study, we examined the crystallographic features of prepared Al-(30 - x) at. % Co-x at. % Cu samples mainly by transmission electron microscopy in order to make clear the crystallographic relation between the decagonal quasicrystal and the monoclinic Al13Co4 structure. The results revealed a coexistence state consisting of decagonal quasicrystal and approximant Al13Co4 regions in Al-20 at. % Co-10 at. % Cu alloy samples. With the help of the coexistence state, the orientation relationship was established between the monoclinic Al13Co4 structure and the decagonal quasicrystal. In the determined relationship, the crystallographic axis in the quasicrystal was found to be parallel to the normal direction of the (010)m plane in the Al13Co4 structure, where the subscript m denotes the monoclinic system. Based on data obtained experimentally, the state stability of the decagonal quasicrystal was also examined in terms of the Hume-Rothery (HR) mechanism on the basis of the nearly-free-electron approximation. It was found that a model based on the HR mechanism could explain the crystallographic features such as electron diffraction patterns and atomic arrangements found in the decagonal quasicrystal. In other words, the HR mechanism is most likely appropriate for the stability of the decagonal quasicrystal in the Al-Co-Cu alloy system.

  14. Preliminary X-ray crystallographic analysis of α-carbonic anhydrase from Thiomicrospira crunogena XCL-2.

    PubMed

    Díaz Torres, Natalia; González, Guillermo; Biswas, Shyamasri; Scott, Kathleen M; McKenna, Robert

    2012-09-01

    Thiomicrospira crunogena XCL-2 is a novel sulfur-oxidizing chemolithoautotroph that plays a significant role in the sustainability of deep-sea hydrothermal vent communities. This recently discovered gammaproteobacterium encodes and expresses four carbonic anhydrases (CAs) from three evolutionarily and structurally distinct CA families: an α-CA, two β-CAs and a γ-CA. In order to characterize and elucidate the physiological roles of these CAs, X-ray crystallographic structural studies have been initiated on the α-CA. The α-CA crystallized in space group C2. The crystals diffracted to a maximum resolution of 2.6 Å, with unit-cell parameters a = 127.1, b = 102.2, c = 105.0 Å, β = 127.3°, and a calculated Matthews coefficient of 2.04 Å(3) Da(-1) with four identical protein molecules in the crystallographic asymmetric unit. A preliminary solution was determined by molecular replacement with the PHENIX AutoMR wizard, which had an initial TFZ score of 17.9. Refinement of the structure is currently in progress.

  15. Acanthamoeba polyphaga mimivirus NDK: preliminary crystallographic analysis of the first viral nucleoside diphosphate kinase

    SciTech Connect

    Jeudy, Sandra; Coutard, Bruno; Lebrun, Régine; Abergel, Chantal

    2005-06-01

    A. polyphaga mimivirus, the largest known double-stranded DNA virus, is the first virus to exhibit a nucleoside diphosphate kinase gene. The expression and crystallization of the viral NDK are reported. The complete sequence of the largest known double-stranded DNA virus, Acanthamoeba polyphaga mimivirus, has recently been determined [Raoult et al. (2004 ▶), Science, 306, 1344–1350] and revealed numerous genes not expected to be found in a virus. A comprehensive structural and functional study of these gene products was initiated [Abergel et al. (2005 ▶), Acta Cryst. F61, 212–215] both to better understand their role in the virus physiology and to obtain some clues to the origin of DNA viruses. Here, the preliminary crystallographic analysis of the viral nucleoside diphosphate kinase protein is reported. The crystal belongs to the cubic space group P2{sub 1}3, with unit-cell parameter 99.425 Å. The self-rotation function confirms that there are two monomers per asymmetric unit related by a twofold non-crystallographic axis and that the unit cell thus contains four biological entities.

  16. Spectral functions with the density matrix renormalization group: Krylov-space approach for correction vectors

    NASA Astrophysics Data System (ADS)

    Nocera, A.; Alvarez, G.

    2016-11-01

    Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help illustrate condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for calculating spectral functions directly in frequency is the correction-vector method. The correction vector can be computed by solving a linear equation or by minimizing a functional. This paper proposes an alternative to calculate the correction vector: to use the Krylov-space approach. This paper then studies the accuracy and performance of the Krylov-space approach, when applied to the Heisenberg, the t-J, and the Hubbard models. The cases studied indicate that the Krylov-space approach can be more accurate and efficient than the conjugate gradient, and that the error of the former integrates best when a Krylov-space decomposition is also used for ground state DMRG.

  17. Definition of spacecraft standard interfaces by the NASA Space Assembly and Servicing Working Group (SASWG)

    NASA Technical Reports Server (NTRS)

    Radtke, Robert; Woolley, Charles; Arnold, Lana

    1993-01-01

    The purpose of the NASA Space Assembly and Servicing Working Group (SASWG) is to study enabling technologies for on-orbit spacecraft maintenance and servicing. One key technology required for effective space logistics activity is the development of standard spacecraft interfaces, including the 'Basic Set' defined by NASA, the U.S. Space Command, and industry panelists to be the following: (1) navigation aids; (2) grasping, berthing, and docking; and (3) utility connections for power, data, and fluids. Draft standards have been prepared and referred to professional standards organizations, including the AIAA, EIA, and SAE space standards committee. The objective of the SASWG is to support these committees with the technical expertise required to prepare standards, guidelines, and recommended practices which will be accepted by the ANSI and international standards organizations, including the ISO, IEC, and PASC.

  18. Future In-Space Operations (FISO): A Working Group and Community Engagement

    NASA Technical Reports Server (NTRS)

    Thronson, Harley; Lester, Dan

    2013-01-01

    Long-duration human capabilities beyond low Earth orbit (LEO), either in support of or as an alternative to lunar surface operations, have been assessed at least since the late 1960s. Over the next few months, we will present short histories of concepts for long-duration, free-space human habitation beyond LEO from the end of the Apollo program to the Decadal Planning Team (DPT)/NASA Exploration Team (NExT), which was active in 1999 2000 (see Forging a vision: NASA s Decadal Planning Team and the origins of the Vision for Space Exploration , The Space Review, December 19, 2005). Here we summarize the brief existence of the Future In-Space Operations (FISO) working group in 2005 2006 and its successor, a telecon-based colloquium series, which we co-moderate.

  19. INFLUENCE OF SPAWNING GROUP SIZE AND SPACE ON REPRODUCTION BY SHEEPSHEAD MINNOWS, CYPRINODON VARIEGATUS

    EPA Science Inventory

    Cripe, G.M., R.L. Hemmer and L.R. Goodman. In press. Influence of Spawning Group Size and Space on Reproduction Variability of Sheepshead Minnows, Cyprinodon variegatus (Abstract). To be presented at the SETAC Fourth World Congress, 14-18 November 2004, Portland, OR. 1 p. (ERL,GB...

  20. Defining the Crystallographic Fingerprint of Extraterrestrial Treasures

    NASA Astrophysics Data System (ADS)

    Forman, L. V.; Bland, P. A.; Timms, N. E.; Daly, L.; Benedix, G. K.; Trimby, P. W.

    2016-08-01

    An approach to determine the crystallographic fingerprint of chondritic matrix grains, which is complimentary to the geochemical signature commonly identified to constrain some aspects of the petrogenesis of a sample.

  1. Environmental interactions in Space Exploration: Announcement of the formation of an Environmental Interactions Working Group

    NASA Technical Reports Server (NTRS)

    Kolecki, Joseph C.; Hillard, G. Barry

    1991-01-01

    With the advent of the Space Exploration Initiative, the possibility of designing and using systems on scales not heretofore attempted presents exciting new challenges in systems design and space science. The environments addressed by the Space Exploration Initiative include the surfaces of the Moon and Mars, as well as the varied plasma and field environments which will be encountered by humans and cargo enroute to these destinations. Systems designers will need to understand environmental interactions and be able to model these mechanisms from the earliest conceptual design stages through design completion. To the end of understanding environmental interactions and establishing robotic precursor mission requirements, an Environmental Interactions Working Group has been established as part of the Robotic Missions Working Group. The current paper describes the working group and gives an update of its current activities. Working group charter and operation are reviewed, background information on the environmental interactions and their characteristics is offered, and the current status of the group's activities is presented along with anticipations for the future.

  2. Group and individual sow behavior is altered in early gestation by space allowance in the days immediately following grouping.

    PubMed

    Greenwood, E C; Plush, K J; van Wettere, W H E J; Hughes, P E

    2016-01-01

    Aggression between domestic sows is greatest when sows are first introduced to each other and hierarchies form. The aim of this study was to determine the effect of a spacious "mixing pen" on sow aggression and stress. Sows were mixed into groups of 6 and allowed 2 (LOW; 8 groups and 48 sows), 4 (MED; 7 groups and 42 sows), or 6 m/sow (HIGH; 7 groups and 42 sows) for 4 d after mixing, at which point all pens were equalized to 2 m/sow. Salivary cortisol concentration and injury counts were measured on d -1, 0, 1, 3, and 4 relative to mixing, and behavior was also recorded on each of these days following mixing. Reproductive performance was assessed at farrowing. A linear mixed model was applied to the data. Data are presented as least squares means and standard error of the mean. Where transformations occurred, nontransformed adjusted means are presented in parentheses following the presentation of transformed data. In the primary analyses where measures were considered at the pen level, there were no effect of space allowance on fight number per sow, duration of fights, percentage of total time spent fighting, displacements, bites, knocks, and lunges ( > 0.05). These measures were higher on d 0 (i.e., fight number 1.0 ± 0.1 [13.8]) compared with d 1 (0.4 ± 0.1 [4.2]), 3 (0.7 ± 0.1 [5.3]), and 4 (0.7 ± 0.1 [5.5]; < 0.05), with no increase in aggression on d 4 when pen sizes were standardized ( > 0.05). There was increased percentage of time spent active (1.5 ± 0.02 [33.7] for LOW, 1.5 ± 0.02 [36.5] for MED, and 1.6 ± 0.02 [43.4] for HIGH) and time spent exploring (1.8 ± 0.1 [3.5] for LOW, 2.0 ± 0.1 [4.0] for MED, and 2.3 ± 0.1 [5.7] for HIGH) and number of nonaggressive sow-sow contacts (0.3 ± 0.09 [2.2] for LOW, 0.4 ± 0.07 [3.2] for MED, and 0.5 ± 0.07 [4.5] for HIGH) in HIGH compared with LOW ( < 0.05). Farrowing rate and total piglets born were not affected by treatment ( > 0.05). A secondary analysis was conducted that examined individual sow

  3. Purification, identification and preliminary crystallographic studies of Pru du amandin, an allergenic protein from Prunus dulcis

    SciTech Connect

    Gaur, Vineet; Sethi, Dhruv K.; Salunke, Dinakar M.

    2008-01-01

    The purification, identification, crystallization and preliminary crystallographic studies of an allergy-related protein, Pru du amandin, from P. dulcis nuts are reported. Food allergies appear to be one of the foremost causes of hypersensitivity reactions. Nut allergies account for most food allergies and are often permanent. The 360 kDa hexameric protein Pru du amandin, a known allergen, was purified from almonds (Prunus dulcis) by ammonium sulfate fractionation and ion-exchange chromatography. The protein was identified by a BLAST homology search against the nonredundant sequence database. Pru du amandin belongs to the 11S legumin family of seed storage proteins characterized by the presence of a cupin motif. Crystals were obtained by the hanging-drop vapour-diffusion method. The crystals belong to space group P4{sub 1} (or P4{sub 3}), with unit-cell parameters a = b = 150.7, c = 164.9 Å.

  4. Production, Purification and Preliminary X-ray Crystallographic Studies of Adeno-Associated Virus Serotype 9

    SciTech Connect

    Mitchell, M.; Nam, H; Carter, A; McCall, A; Rence, C; Bennett, A; Gurda, B; McKenna, R; Porter, M; et. al.

    2009-01-01

    Adeno-associated virus (AAV) serotype 9, which is under development for gene-delivery applications, shows significantly enhanced capsid-associated transduction efficiency in muscle compared with other AAV serotypes. With the aim of characterizing the structural determinants of this property, the purification, crystallization and preliminary X-ray crystallographic analyses of the AAV9 viral capsid are reported. The crystals diffracted X-rays to 2.8 A resolution using synchrotron radiation and belonged to the trigonal space group P32, with unit-cell parameters a = b = 251.0, c = 640.0 A. There are three complete viral capsids in the crystal unit cell. The orientation and position of the asymmetric unit capsid have been determined by molecular-replacement methods and structure determination is in progress.

  5. Expression, purification and preliminary crystallographic analysis of sucrose phosphate synthase (SPS) from Halothermothrix orenii

    SciTech Connect

    Huynh, Frederick; Tan, Tien-Chye; Swaminathan, Kunchithapadam; Patel, Bharat K. C.

    2005-01-01

    The first crystallographic study of a sucrose phosphate synthase from H. orenii, an organism that is both thermophilic and halophilic, is reported. The protein crystal diffracts X-rays to 3.01 Å. This is the first report of the crystallization of a sucrose phosphate synthase (SPS; EC 2.4.1.14). It also constitutes the first study of a sucrose phosphate synthase from a non-photosynthetic thermohalophilic anaerobic bacterium, Halothermothrix orenii. The purified recombinant spsA protein has been crystallized in the monoclinic space group C2, with unit-cell parameters a = 154.2, b = 47.9, c = 72.3 Å, β = 103.16°, using the hanging-drop vapour-diffusion method. The crystal diffracts X-rays to a resolution limit of 3.01 Å. Heavy-metal and halide-soaking trials are currently in progress to solve the structure.

  6. Crystallographic, Ferroelectric and Electronic Properties of the Sr2ZrTiO6 Double Perovskite

    NASA Astrophysics Data System (ADS)

    Landínez Téllez, D. A.; Carrero Bermúdez, L. A.; Deluque Toro, C. E.; Cardona, R.; Roa-Rojas, J.

    2013-08-01

    In this paper, we report structural analysis, ferroelectric behavior and electronic structure of Sr2ZrTiO6 double perovskite. Samples were produced by the solid state reaction recipe. Crystallographic analysis was performed by Rietveld refinement of experimental X-ray diffraction patterns. Results show that this material crystallizes in a tetragonal perovskite structure which corresponds to the space group I4/m. The curve of polarization as a function of applied voltage evidences a ferroelectric character with saturation polarization on the application of voltages up to 1800 V. Calculations of density of states and band structure for this manganite-like material were carried out by means of the density functional theory implemented into the Wien2k code. Results of total and partial density of states reveal the insulator character of this material with an energy gap of 2.66 eV.

  7. Expression, purification, crystallization and preliminary crystallographic analysis of human Rad GTPase

    SciTech Connect

    Yanuar, Arry; Sakurai, Shigeru; Kitano, Ken; Hakoshima, Toshio

    2005-11-01

    Human Rad has been crystallized. A diffraction data set was collected to a resolution of 1.8 Å. Human Rad is a new member of the Ras GTPase superfamily and is overexpressed in human skeletal muscle of individuals with type II diabetes. The GTPase core domain was overexpressed in Escherichia coli and purified for crystallization. Crystals were obtained at 293 K by vapour diffusion using a crystallization robot. The crystals were found to belong to space group P2{sub 1}, with unit-cell parameters a = 52.2, b = 58.6, c = 53.4 Å, β = 97.9°, and contained two Rad molecules in the crystallographic asymmetric unit. A diffraction data set was collected to a resolution of 1.8 Å using synchrotron radiation at SPring-8.

  8. Crystallization and preliminary X-ray crystallographic analysis of rabbit l-gulonate 3-dehydrogenase

    SciTech Connect

    Asada, Yukuhiko; Kuroishi, Chizu; Ukita, Yoko; Sumii, Rie; Endo, Satoshi; Matsunaga, Toshiyuki; Hara, Akira; Kunishima, Naoki

    2008-03-01

    The preliminary X-ray crystallographic study of rabbit l-gulonate 3-dehydrogenase is described. Rabbit l-gulonate 3-dehydrogenase was crystallized using the oil-microbatch method at 295 K. X-ray diffraction data were collected to 1.70 Å resolution from a crystal at 100 K using synchrotron radiation. The crystal belongs to the C-centred monoclinic space group C2, with unit-cell parameters a = 71.81, b = 69.08, c = 65.64 Å, β = 102.7°. Assuming the presence of a monomeric protomer in the asymmetric unit gives a V{sub M} value of 2.21 Å{sup 3} Da{sup −1} and a solvent content of 44.4%. A cocrystal with NADH, which was isomorphous to the apo form, was also prepared and diffraction data were collected to 1.85 Å resolution using Cu Kα radiation at 100 K.

  9. Crystallization and preliminary X-ray crystallographic studies of Mycobacterium tuberculosis chorismate mutase

    SciTech Connect

    Qamra, Rohini; Prakash, Prachee; Aruna, Bandi; Hasnain, Seyed E.; Mande, Shekhar C.

    2005-05-01

    Chorismate mutase from M. tuberculosis has been crystallized. Preliminary X-ray crystallographic studies reveal the occurrence of a dimeric molecule in the crystal asymmetric unit. Chorismate mutase catalyzes the first committed step in the biosynthesis of the aromatic amino acids phenylalanine and tyrosine in bacteria, fungi and higher plants. The recent re-annotation of the Mycobacterium tuberculosis genome has revealed the presence of a duplicate set of genes coding for chorismate mutase. The mycobacterial gene Rv1885c bears <20% sequence homology to other bacterial chorismate mutases, thus serving as a potential target for the development of inhibitors specific to the pathogen. The M. tuberculosis chorismate mutase was crystallized in space group C2 and the crystals diffracted to a resolution of 2.2 Å. Matthews coefficient and self-rotation function calculations revealed the presence of two monomers in the asymmetric unit.

  10. Crystallization and preliminary X-ray crystallographic studies of dipeptidyl peptidase 11 from Porphyromonas gingivalis

    PubMed Central

    Sakamoto, Yasumitsu; Suzuki, Yoshiyuki; Iizuka, Ippei; Tateoka, Chika; Roppongi, Saori; Fujimoto, Mayu; Gouda, Hiroaki; Nonaka, Takamasa; Ogasawara, Wataru; Tanaka, Nobutada

    2015-01-01

    Dipeptidyl peptidase 11 from Porphyromonas gingivalis (PgDPP11) preferentially cleaves substrate peptides with Asp and Glu at the P1 position [NH2–P2–P1(Asp/Glu)–P1′–P2′…]. For crystallographic studies, PgDPP11 was overproduced in Escherichia coli, purified and crystallized using the hanging-drop vapour-diffusion method. X-ray diffraction data to 1.82 Å resolution were collected from an orthorhombic crystal form belonging to space group C2221, with unit-cell parameters a = 99.33, b = 103.60, c = 177.33 Å. Structural analysis by the multi-wavelength anomalous diffraction method is in progress. PMID:25664797

  11. The space shuttle payload planning working groups. Volume 8: Earth and ocean physics

    NASA Technical Reports Server (NTRS)

    1973-01-01

    The findings and recommendations of the Earth and Ocean Physics working group of the space shuttle payload planning activity are presented. The requirements for the space shuttle mission are defined as: (1) precision measurement for earth and ocean physics experiments, (2) development and demonstration of new and improved sensors and analytical techniques, (3) acquisition of surface truth data for evaluation of new measurement techniques, (4) conduct of critical experiments to validate geophysical phenomena and instrumental results, and (5) development and validation of analytical/experimental models for global ocean dynamics and solid earth dynamics/earthquake prediction. Tables of data are presented to show the flight schedule estimated costs, and the mission model.

  12. Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm

    SciTech Connect

    Parker, Shane M.; Shiozaki, Toru

    2014-12-07

    We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted active-space wave functions. Numerical results are shown on a benzene pentamer and a perylene diimide trimer. It is found that the truncation errors in our method decrease almost exponentially with respect to the number of renormalization states M, allowing for numerically exact calculations (to a few μE{sub h} or less) with M = 128 in both cases. This rapid convergence is because the renormalization steps are used only for the interfragment electron correlation.

  13. The space shuttle payload planning working groups. Volume 7: Earth observations

    NASA Technical Reports Server (NTRS)

    1973-01-01

    The findings of the Earth Observations working group of the space shuttle payload planning activity are presented. The objectives of the Earth Observation experiments are: (1) establishment of quantitative relationships between observable parameters and geophysical variables, (2) development, test, calibration, and evaluation of eventual flight instruments in experimental space flight missions, (3) demonstration of the operational utility of specific observation concepts or techniques as information inputs needed for taking actions, and (4) deployment of prototype and follow-on operational Earth Observation systems. The basic payload capability, mission duration, launch sites, inclinations, and payload limitations are defined.

  14. Space allowance and high fiber diet impact performance and behavior of group-kept gestating sows.

    PubMed

    DeDecker, A E; Hanson, A R; Walker, P M; Salak-Johnson, J L

    2014-04-01

    Identifying and optimizing housing and management systems that improve the well-being of the gestating sow is essential to sustaining animal agriculture. Therefore, the impact of 2 floor-space allowances and a high-fiber gestation diet on dry group-housed sows were evaluated using multiple measures of well-being. Groups of 10 multiparous sows/pen (n = 221) were assigned randomly to treatments in a 2 × 2 factorial arrangement to either a corn-soybean meal diet (CTL) or corn-soybean meal diet supplemented with soybean hulls and wheat middlings (FBR), and floor-space allowance of either 1.7 or 2.3 m(2)/sow. Sow BW, backfat (BF), and body condition score (BCS) were all recorded on d 34, 65, 90, and 110 of gestation, whereas skin lesions were scored on d 34, every 2 d for the first 2-wk postmixing, and then biweekly throughout gestation. Blood sample was collected only on d 34 for cortisol (baseline), and samples were collected on d 90 of gestation for other measures including cortisol. Behavior was registered on multiple days throughout gestation. Sows fed FBR and kept at 1.7 m(2) produced heavier litter and weaning weights and greater number of piglets born alive, compared to sows fed FBR but kept at 2.3 m(2) of floor space (diet × floor space, P ≤ 0.04). Sows fed FBR and kept at 1.7 m(2) performed fewer oral-nasal-facial and sham-chew behaviors than sows fed CTL and kept at the same floor space (diet × floor space, P ≤ 0.044). Sows kept at 1.7 m(2) of floor space had a greater (P < 0.05) total lesion severity score than sows kept at 2.3 m(2)/sow, and vulva lesion scores were more (P < 0.02) severe among CTL-fed sows than FBR-fed sows. Parities 2 and 3 sows fed FBR and kept at 1.7 m(2) of floor space were heavier (P < 0.001) than sows fed the same diet but kept at 2.3 m(2). These results indicate that keeping small groups of pregnant sows at a minimum floor-space allowance of 1.7 m(2)/sow and floor feeding these sows a high-fiber diet can improve short-term sow

  15. Planning and managing future space facility projects. [management by objectives and group dynamics

    NASA Technical Reports Server (NTRS)

    Sieber, J. E.; Wilhelm, J. A.; Tanner, T. A.; Helmreich, R. L.; Burgenbauch, S. F.

    1979-01-01

    To learn how ground-based personnel of a space project plan and organize their work and how such planning and organizing relate to work outcomes, longitudinal study of the management and execution of the Space Lab Mission Development Test 3 (SMD 3) was performed at NASA Ames Research Center. A view of the problems likely to arise in organizations and some methods of coping with these problems are presented as well as the conclusions and recommendations that pertain strictly to SMD 3 management. Emphasis is placed on the broader context of future space facility projects and additional problems that may be anticipated. A model of management that may be used to facilitate problem solving and communication - management by objectives (MBO) is presented. Some problems of communication and emotion management that MBO does not address directly are considered. Models for promoting mature, constructive and satisfying emotional relationships among group members are discussed.

  16. Range Commanders Council Meteorology Group 88th Meeting: NASA Marshall Space Flight Center Task Report, 2004

    NASA Technical Reports Server (NTRS)

    Roberts, Barry C.

    2004-01-01

    Supported Return-to-Flight activities by providing surface climate data from Kennedy Space Center used primarily for ice and dew formation studies, and upper air wind analysis primarily used for ascent loads analyses. The MSFC Environments Group's Terrestrial and Planetary Environments Team documented Space Shuttle day-of-launch support activities by publishing a document in support of SSP Return-to-Flight activities entitled "Space Shuttle Program Flight Operations Support". The team also formalized the Shuttle Natural Environments Technical Panel and chaired the first special session of the SSP Natural Environments Panel meeting at KSC, November 4-7,2003.58 participants from NASA, DOD and other government agencies from across the country attended the meeting.

  17. Bayesian probability theory applied to the space group problem in powder diffraction

    NASA Astrophysics Data System (ADS)

    Markvardsen, A. J.

    2004-11-01

    Crystal structure determination from powder diffraction data has become a viable option for molecules with less than 50 non-hydrogen atoms in the asymmetric unit and this includes the majority of compounds of pharmaceutical interest. The solution of crystal structures, including space group determination, is more challenging from powder diffraction data than from single crystal diffraction data. Here, it will be demonstrated how a Bayesian probability analysis of this problem has helped to provide a new algorithm for the determination of the space group symmetry of a crystal from powder diffraction data. Specifically, the relative probabilities of different extinction symbols are accessed within a particular crystal system. Examples will be presented to illustrate this approach.

  18. Redshift-Space Distortions and f(z) from Group-Galaxy Correlations

    NASA Astrophysics Data System (ADS)

    Mohammad, F. G.; de la Torre, S.; Guzzo, L.; Bianchi, D.; Peacock, J. A.

    2016-10-01

    We investigate the accuracy achievable on measurements of the the growth rate of structure f(z) using redshift-space distortions (RSD), when (a) these are measured on the group-galaxy cross correlation function; (b) the latter is expanded over a modified version of the conventional spherical armonics, ``truncated multipole moments''. Simulation results give first indications that this combination can push systematic errors on f(z) below 3%, using scales r >= 10h -1 Mpc.

  19. Fredholm and spectral properties of Toeplitz operators on H{sup p} spaces over ordered groups

    SciTech Connect

    Mirotin, Adolf R

    2011-05-31

    We consider Toeplitz operators on the spaces H{sup p}(G), 1< p<{infinity}, associated with a compact connected Abelian group G whose character group is ordered and, in the case of total order, prove a theorem on the Fredholm index for those operators which have continuous symbols which generalizes the classical Gohberg-Krein theorem. The results thus obtained are applied to the spectral theory of Toeplitz operators and examples where the index is evaluated explicitly are considered. Bibliography: 22 titles.

  20. Hybrid-space density matrix renormalization group study of the doped two-dimensional Hubbard model

    NASA Astrophysics Data System (ADS)

    Ehlers, G.; White, S. R.; Noack, R. M.

    2017-03-01

    The performance of the density matrix renormalization group (DMRG) is strongly influenced by the choice of the local basis of the underlying physical lattice. We demonstrate that, for the two-dimensional Hubbard model, the hybrid-real-momentum-space formulation of the DMRG is computationally more efficient than the standard real-space formulation. In particular, we show that the computational cost for fixed bond dimension of the hybrid-space DMRG is approximately independent of the width of the lattice, in contrast to the real-space DMRG, for which it is proportional to the width squared. We apply the hybrid-space algorithm to calculate the ground state of the doped two-dimensional Hubbard model on cylinders of width four and six sites; at n =0.875 filling, the ground state exhibits a striped charge-density distribution with a wavelength of eight sites for both U /t =4.0 and 8.0 . We find that the strength of the charge ordering depends on U /t and on the boundary conditions. Furthermore, we investigate the magnetic ordering as well as the decay of the static spin, charge, and pair-field correlation functions.

  1. Report from the MPP Working Group to the NASA Associate Administrator for Space Science and Applications

    NASA Technical Reports Server (NTRS)

    Fischer, James R.; Grosch, Chester; Mcanulty, Michael; Odonnell, John; Storey, Owen

    1987-01-01

    NASA's Office of Space Science and Applications (OSSA) gave a select group of scientists the opportunity to test and implement their computational algorithms on the Massively Parallel Processor (MPP) located at Goddard Space Flight Center, beginning in late 1985. One year later, the Working Group presented its report, which addressed the following: algorithms, programming languages, architecture, programming environments, the way theory relates, and performance measured. The findings point to a number of demonstrated computational techniques for which the MPP architecture is ideally suited. For example, besides executing much faster on the MPP than on conventional computers, systolic VLSI simulation (where distances are short), lattice simulation, neural network simulation, and image problems were found to be easier to program on the MPP's architecture than on a CYBER 205 or even a VAX. The report also makes technical recommendations covering all aspects of MPP use, and recommendations concerning the future of the MPP and machines based on similar architectures, expansion of the Working Group, and study of the role of future parallel processors for space station, EOS, and the Great Observatories era.

  2. Crystallographic influences on pressure solution in a Quartzose Sandstone

    SciTech Connect

    Hicks, B.D.; Houseknecht, D.W.; Applin, K.R.

    1985-02-01

    The solubility of quartz differs with crystallographic direction. A universal stage was used to measure the orientations of the optic axes and contact planes of 160 pairs of quartz grains in the Bromide Formation (Simpson Group) of Oklahoma. These quartz grains exhibit long, sutured, and concave-convex contacts. Results indicate that the geometry of a pressolved contact is independent of the crystallographic orientation of opposing grains. However, given a concave-convex contact, the optic axis of the concave grain tends to lie at a higher angle to the contact plane than the optic axis of the convex grain. The authors conclude that the extent and type of pressure-solution contacts in quartzose sandstones are not significantly influenced by crystallographic orientation. Other factors, such as grain size and clay content, are probably more important in controlling the pressure-solution features. Geometric etch pits, which form at the point of emergence of crystal defects, were produced by hydrothermally etching quartz crystals, quartz sand, and quartzose sandstones. The abundance, nature, and distribution pattern of crystal defects inherited from source rocks might be more important factors in affecting pressure solution of quartz grains than differences in quartz solubilities arising solely from variations in Si-O bond strengths. The extent of etch-pit formation on quartz cement may also serve as a qualitative indicator of the dissolved silica saturation in pore fluids.

  3. Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals

    NASA Astrophysics Data System (ADS)

    Rusakov, Alexander A.

    We report theoretical, algorithmic, and computational aspects of exploiting space-group symmetry in self-consistent field (SCF) calculations, primarily Kohn-Sham density functional theory (DFT), with periodic boundary conditions (PBC) and Gaussian-type orbitals. Incorporating exact exchange leads to generally better performance for a broad class of systems, but leads to a significant increase of computation time, especially for 3D solids, due to a large number of explicitly evaluated two-electron integrals. We exploit reduction of the list thereof based on the space-group symmetry of a crystal. As distinct from previous achievements, based on the use of symmorphic groups only, we extend our technique to non-symmorphic groups, thus enabling application of any of 230 3D space groups. Algorithms facilitating efficient reduction of the list of two-electron integrals and restoring the full Fock-type matrix have been proposed and implemented in the development version of Gaussian program. These schemes are applied not only to the HFx, but also to explicit evaluation of the near-field Coulomb contribution. In 3D solids with smallest unit cells speedup factors range from 2X to 9X for the near field Coulomb part and from 3X to 8X for the exact exchange, thus leading to a substantial reduction of the overall computational cost. Factors noticeably lower than the number of the operations are due to the highly symmetric atomic positions in crystals, as well as to the choice of primitive cells. In systems with atoms on general positions or in special positions of low multiplicity, the speedup factors readily exceed one order of magnitude being almost 70X (near-field Coulomb) and 57X (HFx) for the largest tested (16,7) single-walled nanotube with 278 symmetry operations.

  4. Endomorphisms of spaces of virtual vectors fixed by a discrete group

    NASA Astrophysics Data System (ADS)

    Rădulescu, F.

    2016-04-01

    A study is made of unitary representations π of a discrete group G that are of type II when restricted to an almost-normal subgroup Γ\\subseteq G. The associated unitary representation \\overlineπ {p} of G on the Hilbert space of `virtual' Γ_0-invariant vectors is investigated, where Γ_0 runs over a suitable class of finite-index subgroups of Γ. The unitary representation \\overlineπ {p} of G is uniquely determined by the requirement that the Hecke operators for all Γ_0 are the `block-matrix coefficients' of \\overlineπ {p}. If π\\vert_Γ is an integer multiple of the regular representation, then there is a subspace L of the Hilbert space of π that acts as a fundamental domain for Γ. In this case the space of Γ-invariant vectors is identified with L. When π\\vert_Γ is not an integer multiple of the regular representation (for example, if G=\\operatorname{PGL}(2, Z \\lbrack 1/p \\rbrack ), Γ is the modular group, π belongs to the discrete series of representations of \\operatorname{PSL}(2, R), and the Γ-invariant vectors are cusp forms), π is assumed to be the restriction to a subspace H_0 of a larger unitary representation having a subspace L as above. The operator angle between the projection P_L onto L (typically, the characteristic function of the fundamental domain) and the projection P_0 onto the subspace H_0 (typically, a Bergman projection onto a space of analytic functions) is the analogue of the space of Γ-invariant vectors. It is proved that the character of the unitary representation \\overlineπ {p} is uniquely determined by the character of the representation π. Bibliography: 53 titles.

  5. Processor-Group Aware Runtime Support for Shared-and Global-Address Space Models

    SciTech Connect

    Krishnan, Manoj Kumar; Tipparaju, Vinod; Palmer, Bruce; Nieplocha, Jarek

    2004-12-07

    Exploiting multilevel parallelism using processor groups is becoming increasingly important for programming on high-end systems. This paper describes a group-aware run-time support for shared-/global- address space programming models. The current effort has been undertaken in the context of the Aggregate Remote Memory Copy Interface (ARMCI) [5], a portable runtime system used as a communication layer for Global Arrays [6], Co-Array Fortran (CAF) [9], GPSHMEM [10], Co-Array Python [11], and also end-user applications. The paper describes the management of shared memory, integration of shared memory communication and RDMA on clusters with SMP nodes, and registration. These are all required for efficient multi- method and multi-protocol communication on modern systems. Focus is placed on techniques for supporting process groups while maximizing communication performance and efficiently managing global memory system-wide.

  6. Subluminal group velocity and dispersion of Laguerre Gauss beams in free space

    PubMed Central

    Bareza, Nestor D.; Hermosa, Nathaniel

    2016-01-01

    That the speed of light in free space c is constant has been a pillar of modern physics since the derivation of Maxwell and in Einstein’s postulate in special relativity. This has been a basic assumption in light’s various applications. However, a physical beam of light has a finite extent such that even in free space it is by nature dispersive. The field confinement changes its wavevector, hence, altering the light’s group velocity vg. Here, we report the subluminal vg and consequently the dispersion in free space of Laguerre-Gauss (LG) beam, a beam known to carry orbital angular momentum. The vg of LG beam, calculated in the paraxial regime, is observed to be inversely proportional to the beam’s divergence θ0, the orbital order ℓ and the radial order p. LG beams of higher orders travel relatively slower than that of lower orders. As a consequence, LG beams of different orders separate in the temporal domain along propagation. This is an added effect to the dispersion due to field confinement. Our results are useful for treating information embedded in LG beams from astronomical sources and/or data transmission in free space. PMID:27231195

  7. Subluminal group velocity and dispersion of Laguerre Gauss beams in free space

    NASA Astrophysics Data System (ADS)

    Bareza, Nestor D.; Hermosa, Nathaniel

    2016-05-01

    That the speed of light in free space c is constant has been a pillar of modern physics since the derivation of Maxwell and in Einstein’s postulate in special relativity. This has been a basic assumption in light’s various applications. However, a physical beam of light has a finite extent such that even in free space it is by nature dispersive. The field confinement changes its wavevector, hence, altering the light’s group velocity vg. Here, we report the subluminal vg and consequently the dispersion in free space of Laguerre-Gauss (LG) beam, a beam known to carry orbital angular momentum. The vg of LG beam, calculated in the paraxial regime, is observed to be inversely proportional to the beam’s divergence θ0, the orbital order ℓ and the radial order p. LG beams of higher orders travel relatively slower than that of lower orders. As a consequence, LG beams of different orders separate in the temporal domain along propagation. This is an added effect to the dispersion due to field confinement. Our results are useful for treating information embedded in LG beams from astronomical sources and/or data transmission in free space.

  8. Subluminal group velocity and dispersion of Laguerre Gauss beams in free space.

    PubMed

    Bareza, Nestor D; Hermosa, Nathaniel

    2016-05-27

    That the speed of light in free space c is constant has been a pillar of modern physics since the derivation of Maxwell and in Einstein's postulate in special relativity. This has been a basic assumption in light's various applications. However, a physical beam of light has a finite extent such that even in free space it is by nature dispersive. The field confinement changes its wavevector, hence, altering the light's group velocity vg. Here, we report the subluminal vg and consequently the dispersion in free space of Laguerre-Gauss (LG) beam, a beam known to carry orbital angular momentum. The vg of LG beam, calculated in the paraxial regime, is observed to be inversely proportional to the beam's divergence θ0, the orbital order ℓ and the radial order p. LG beams of higher orders travel relatively slower than that of lower orders. As a consequence, LG beams of different orders separate in the temporal domain along propagation. This is an added effect to the dispersion due to field confinement. Our results are useful for treating information embedded in LG beams from astronomical sources and/or data transmission in free space.

  9. A Perceptual Phonetic Similarity Space for Languages: Evidence from Five Native Language Listener Groups1

    PubMed Central

    Bradlow, Ann; Clopper, Cynthia; Smiljanic, Rajka; Walter, Mary Ann

    2010-01-01

    The goal of the present study was to devise a means of representing languages in a perceptual similarity space based on their overall phonetic similarity. In Experiment 1, native English listeners performed a free classification task in which they grouped 17 diverse languages based on their perceived phonetic similarity. A similarity matrix of the grouping patterns was then submitted to clustering and multidimensional scaling analyses. In Experiment 2, an independent group of native English listeners sorted the group of 17 languages in terms of their distance from English. Experiment 3 repeated Experiment 2 with four groups of non-native English listeners: Dutch, Mandarin, Turkish and Korean listeners. Taken together, the results of these three experiments represent a step towards establishing an approach to assessing the overall phonetic similarity of languages. This approach could potentially provide the basis for developing predictions regarding foreign-accented speech intelligibility for various listener groups, and regarding speech perception accuracy in the context of background noise in various languages. PMID:21179563

  10. A Bruhat decomposition for the loop space of a compact group: A new approach to results of Bott

    PubMed Central

    Garland, Howard; Raghunathan, M. S.

    1975-01-01

    We give a new proof of Bott's result, that the loop space of a compact, simply connected, simple Lie group has a cellular decomposition of a certain type. In particular, one obtains the Poincaré polynomial for the loop space and Bott periodicity for the unitary group. PMID:16592292

  11. Confessions of an icosahedral virus crystallographer.

    PubMed

    Johnson, John E

    2013-02-01

    This is a personal history of my structural studies of icosahedral viruses that evolved from crystallographic studies, to hybrid methods with electron cryo-microscopy and image reconstruction (cryoEM) and then developed further by incorporating a variety of physical methods to augment the high resolution crystallographic studies. It is not meant to be comprehensive, even for my own work, but hopefully provides some perspective on the growth of our understanding of these remarkable biologic assemblies. The goal is to provide a historical perspective for those new to the field and to emphasize the limitations of any one method, even those that provide atomic resolution information about viruses.

  12. Confessions of an icosahedral virus crystallographer

    PubMed Central

    Johnson, John E.

    2013-01-01

    This is a personal history of my structural studies of icosahedral viruses that evolved from crystallographic studies, to hybrid methods with electron cryo-microscopy and image reconstruction (cryoEM) and then developed further by incorporating a variety of physical methods to augment the high resolution crystallographic studies. It is not meant to be comprehensive, even for my own work, but hopefully provides some perspective on the growth of our understanding of these remarkable biologic assemblies. The goal is to provide a historical perspective for those new to the field and to emphasize the limitations of any one method, even those that provide atomic resolution information about viruses. PMID:23291268

  13. The Community-based Organizations Working Group of the Space Science Education Support Network

    NASA Astrophysics Data System (ADS)

    Lutz, J. H.; Lowes, L. L.; Asplund, S.

    2004-12-01

    The NASA Space Science Support Network Community-based Organizations Working Group (CBOWG) has been working for the past two years on issues surrounding afterschool programs and programs for youth (e.g., Girl Scouts, Boy Scouts, Boys and Girls Clubs, 4-H, summer camps, afterschool and weekend programs for various ages, programs with emphases on minority youth). In this session the co-leaders of the CBOWG will discuss the challenges of working with community-based organizations on a regional or national level. We will highlight some ties that we have forged with the National Institute for Out of School Time (NIOST) and the National Afterschool Association (NAA). We will also talk about efforts to coordinate how various entities within NASA cooperate with community-based organizations to serve the best interests of these groups. We will give a couple of examples of how NASA space science organizations have partnered with community-based organizations. The session will include some handouts of information and resources that the CBOWG has found useful in developing an understanding of this segment of informal education groups. We would like to thank NASA for providing resources to support the work of the CBOWG.

  14. Surface structure, crystallographic and ice-nucleating properties of cellulose

    NASA Astrophysics Data System (ADS)

    Hiranuma, Naruki; Möhler, Ottmar; Kiselev, Alexei; Saathoff, Harald; Weidler, Peter; Shutthanandan, Shuttha; Kulkarni, Gourihar; Jantsch, Evelyn; Koop, Thomas

    2015-04-01

    Increasing evidence of the high diversity and efficient freezing ability of biological ice-nucleating particles is driving a reevaluation of their impact upon climate. Despite their potential importance, little is known about their atmospheric abundance and ice nucleation efficiency, especially non-proteinaceous ones, in comparison to non-biological materials (e.g., mineral dust). Recently, microcrystalline cellulose (MCC; non-proteinaceous plant structural polymer) has been identified as a potential biological ice-nucleating particle. However, it is still uncertain if the ice-nucleating activity is specific to the MCC structure or generally relevant to all cellulose materials, such that the results of MCC can be representatively scaled up to the total cellulose content in the atmosphere to address its role in clouds and the climate system. Here we use the helium ion microscopy (HIM) imaging and the X-ray diffraction (XRD) technique to characterize the nanoscale surface structure and crystalline properties of the two different types of cellulose (MCC and fibrous cellulose extracted from natural wood pulp) as model proxies for atmospheric cellulose particles and to assess their potential accessibility for water molecules. To complement these structural characterizations, we also present the results of immersion freezing experiments using the cold stage-based droplet freezing BINARY (Bielefeld Ice Nucleation ARaY) technique. The HIM results suggest that both cellulose types have a complex porous morphology with capillary spaces between the nanoscale fibrils over the microfiber surface. These surface structures may make cellulose accessible to water. The XRD results suggest that the structural properties of both cellulose materials are in agreement (i.e., P21 space group; a=7.96 Å, b=8.35 Å, c=10.28 Å) and comparable to the crystallographic properties of general monoclinic cellulose (i.e., Cellulose Iβ). The results obtained from the BINARY measurements suggest

  15. Group-galaxy correlations in redshift space as a probe of the growth of structure

    NASA Astrophysics Data System (ADS)

    Mohammad, F. G.; de la Torre, S.; Bianchi, D.; Guzzo, L.; Peacock, J. A.

    2016-05-01

    We investigate the use of the cross-correlation between galaxies and galaxy groups to measure redshift-space distortions (RSD) and thus probe the growth rate of cosmological structure. This is compared to the classical approach based on using galaxy auto-correlation. We make use of realistic simulated galaxy catalogues that have been constructed by populating simulated dark matter haloes with galaxies through halo occupation prescriptions. We adapt the classical RSD dispersion model to the case of the group-galaxy cross-correlation function and estimate the RSD parameter β by fitting both the full anisotropic correlation function ξs(rp, π) and its multipole moments. In addition, we define a modified version of the latter statistics by truncating the multipole moments to exclude strongly non-linear distortions at small transverse scales. We fit these three observable quantities in our set of simulated galaxy catalogues and estimate statistical and systematic errors on β for the case of galaxy-galaxy, group-group, and group-galaxy correlation functions. When ignoring off-diagonal elements of the covariance matrix in the fitting, the truncated multipole moments of the group-galaxy cross-correlation function provide the most accurate estimate, with systematic errors below 3 per cent when fitting transverse scales larger than 10 h-1 Mpc. Including the full data covariance enlarges statistical errors but keep unchanged the level of systematic error. Although statistical errors are generally larger for groups, the use of group-galaxy cross-correlation can potentially allow the reduction of systematics while using simple linear or dispersion models.

  16. The space shuttle payload planning working groups. Volume 4: Life sciences

    NASA Technical Reports Server (NTRS)

    1973-01-01

    The findings of the Life Sciences working group of the space shuttle payload planning activity are presented. The objectives of the Life Sciences investigations are: (1) to continue the research directed at understanding the origin of life and the search for extraterrestrial evidence of life, (2) biomedical research to understand mechanisms and provide criteria for support of manned flight, (3) technology development for life support, protective systems, and work aids for providing environmental control, and (4) to study basic biological functions at all levels or organization influenced by gravity, radiation, and circadian rhythms. Examples of candidate experimental schedules and the experimental package functional requirements are included.

  17. The space shuttle payload planning working groups. Volume 5: Solar physics

    NASA Technical Reports Server (NTRS)

    1973-01-01

    The findings of the Solar Physics working group of the space shuttle payload planning activity are presented. The areas to be investigated by the solar physics experiments are: (1) the production of mechanical energy in the subphotospheric layers and its transport and dissipation in the upper layers of the atmosphere, (2) the mass flux from the subphotospheric layers into the chromosphere and corona and beyond the solar wind, (3) solar activity and its relationship to magnetic fields, and (4) the production of solar flares. The approach to be followed in conducting the experiments and the equipment required are defined.

  18. Real space renormalization group and totalitarian paradox of majority rule voting

    NASA Astrophysics Data System (ADS)

    Galam, Serge

    2000-09-01

    The effect of majority rule voting in hierarchical structures is studied using the basic concepts from real space renormalization group. It shows in particular that a huge majority can be self-eliminated while climbing up the hierarchy levels. This majority democratic self-elimination articulates around the existence of fixed points in the voting flow. An unstable fixed point determines the critical threshold to full and total power. It can be varied from 50% up to 77% of initial support. Our model could shed new light on the last century eastern European communist collapse.

  19. Local Group and Star Cluster Dynamics from HSTPROMO: The Hubble Space Telescope Proper Motion Collaboration

    NASA Astrophysics Data System (ADS)

    van der Marel, R. P.; Anderson, J.; Bellini, A.; Besla, G.; Bianchini, P.; Boylan-Kolchin, M.; Chaname, J.; Deason, A.; Do, T.; Guhathakurta, P.; Kallivayalil, N.; Lennon, D.; Massari, D.; Meyer, E.; Platais, I.; Sabbi, E.; Sohn, S. T.; Soto, M.; Trenti, M.; Watkins, L.

    2014-03-01

    The Hubble Space Telescope (HST) has proven to be uniquely suited for the measurement of proper motions (PMs) of stars and galaxies in the nearby Universe. Here we summarize the main results and ongoing studies of the HSTPROMO collaboration, which over the past decade has executed some two dozen observational and theoretical HST projects on this topic. This is continuing to revolutionize our dynamical understanding of many objects, including: globular clusters; young star clusters; stars and stellar streams in the Milky Way halo; Local Group galaxies, including dwarf satellite galaxies, the Magellanic Clouds, and the Andromeda galaxy; and AGN black hole Jets.

  20. Crystallization of the Focal Adhesion Kinase Targeting (FAT) Domain in a Primitive Orthorhombic Space Group

    SciTech Connect

    Magis,A.; Bailey, K.; Kurenova, E.; Hernandez Prada, J.; Cance, W.; Ostrov, D.

    2008-01-01

    X-ray diffraction data from the targeting (FAT) domain of focal adhesion kinase (FAK) were collected from a single crystal that diffracted to 1.99 Angstroms resolution and reduced to the primitive orthorhombic lattice. A single molecule was predicted to be present in the asymmetric unit based on the Matthews coefficient. The data were phased using molecular-replacement methods using an existing model of the FAK FAT domain. All structures of human focal adhesion kinase FAT domains solved to date have been solved in a C-centered orthorhombic space group.

  1. Crystallographic Data Centre Services and Publications.

    ERIC Educational Resources Information Center

    Cambridge Univ. (England). Chemical Lab.

    The Cambridge Crystallographic Data Centre is concerned with the retrieval, evaluation, synthesis, and dissemination of structural data based on diffraction methods. The source of input is almost entirely primary journals. Bibliographic information and numeric data on crystal and molecular structures are on magnetic tapes. The bibliographic file…

  2. Analysis of Adult Female Mouse (Mus musculus) Group Behavior on the International Space Station (ISS)

    NASA Technical Reports Server (NTRS)

    Solomides, P.; Moyer, E. L.; Talyansky, Y.; Choi, S.; Gong, C.; Globus, R. K.; Ronca, A. E.

    2016-01-01

    As interest in long duration effects of space habitation increases, understanding the behavior of model organisms living within the habitats engineered to fly them is vital for designing, validating, and interpreting future spaceflight studies. A handful of papers have previously reported behavior of mice and rats in the weightless environment of space. The Rodent Research Hardware and Operations Validation (Rodent Research-1; RR1) utilized the Rodent Habitat (RH) developed at NASA Ames Research Center to fly mice on the ISS (International Space Station). Ten adult (16-week-old) female C57BL/6 mice were launched on September 21st, 2014 in an unmanned Dragon Capsule, and spent 37 days in microgravity. Here we report group behavioral phenotypes of the RR1 Flight (FLT) and environment-matched Ground Control (GC) mice in the Rodent Habitat (RH) during this long-duration flight. Video was recorded for 33 days on the ISS, permitting daily assessments of overall health and well-being of the mice, and providing a valuable repository for detailed behavioral analysis. We previously reported that, as compared to GC mice, RR1 FLT mice exhibited the same range of behaviors, including eating, drinking, exploration, self- and allo-grooming, and social interactions at similar or greater levels of occurrence. Overall activity was greater in FLT as compared to GC mice, with spontaneous ambulatory behavior, including organized 'circling' or 'race-tracking' behavior that emerged within the first few days of flight following a common developmental sequence, and comprised the primary dark cycle activity persisting throughout the remainder of the experiment. Participation by individual mice increased dramatically over the course of the flight. Here we present a detailed analysis of 'race-tracking' behavior in which we quantified: (1) Complete lap rotations by individual mice; (2) Numbers of collisions between circling mice; (3) Lap directionality; and (4) Recruitment of mice into a group

  3. Intraspecific variation in space use, group size, and mating systems of caviomorph rodents

    PubMed Central

    Maher, Christine R.; Burger, Joseph Robert

    2012-01-01

    Intraspecific variation in social systems is widely recognized across many taxa, and specific models, including polygamy potential, resource defense, and resource dispersion, have been developed to explain the relationship between ecological variation and social organization. Although mammals from temperate North America and Eurasia have provided many insights into this relationship, rodents from the Neotropics and temperate South America have largely been ignored. In this review we focus on reports documenting intraspecific variation in spacing systems, group size, and mating systems of caviomorphs. This large group of New World hystricognath rodents occupies a diverse array of habitats; thus, members of the same species potentially exhibit different social systems in response to different ecological conditions. Spatial patterns vary in response to a diverse array of factors, including predation, food availability, population density, and soil characteristics. Changes in group size typically correlate with changes in resource availability, particularly food. Mating systems generally reflect the ability of males to control access to females, which may depend on population density or food distribution. In general, social organization in caviomorphs fits predictions of resource-based models; however, most studies have been purely observational, involving small numbers of animals over short time periods and reporting qualitative rather than quantitative levels of ecological correlates. In future studies the use of molecular techniques and controlled, experimental manipulations can increase our understanding of intraspecific variation in caviomorph social systems. This understudied group of rodents offers excellent opportunities to provide insights into the influence of ecological conditions on behavior such as social systems. PMID:22328790

  4. Three sets of crystallographic sub-planar structures in quartz formed by tectonic deformation

    NASA Astrophysics Data System (ADS)

    Derez, Tine; Pennock, Gill; Drury, Martyn; Sintubin, Manuel

    2016-05-01

    In quartz, multiple sets of fine planar deformation microstructures that have specific crystallographic orientations parallel to planes with low Miller-Bravais indices are commonly considered as shock-induced planar deformation features (PDFs) diagnostic of shock metamorphism. Using polarized light microscopy, we demonstrate that up to three sets of tectonically induced sub-planar fine extinction bands (FEBs), sub-parallel to the basal, γ, ω, and π crystallographic planes, are common in vein quartz in low-grade tectonometamorphic settings. We conclude that the observation of multiple (2-3) sets of fine scale, closely spaced, crystallographically controlled, sub-planar microstructures is not sufficient to unambiguously distinguish PDFs from tectonic FEBs.

  5. Nuclear safety policy working group recommendations on nuclear propulsion safety for the space exploration initiative

    NASA Technical Reports Server (NTRS)

    Marshall, Albert C.; Lee, James H.; Mcculloch, William H.; Sawyer, J. Charles, Jr.; Bari, Robert A.; Cullingford, Hatice S.; Hardy, Alva C.; Niederauer, George F.; Remp, Kerry; Rice, John W.

    1993-01-01

    An interagency Nuclear Safety Working Group (NSPWG) was chartered to recommend nuclear safety policy, requirements, and guidelines for the Space Exploration Initiative (SEI) nuclear propulsion program. These recommendations, which are contained in this report, should facilitate the implementation of mission planning and conceptual design studies. The NSPWG has recommended a top-level policy to provide the guiding principles for the development and implementation of the SEI nuclear propulsion safety program. In addition, the NSPWG has reviewed safety issues for nuclear propulsion and recommended top-level safety requirements and guidelines to address these issues. These recommendations should be useful for the development of the program's top-level requirements for safety functions (referred to as Safety Functional Requirements). The safety requirements and guidelines address the following topics: reactor start-up, inadvertent criticality, radiological release and exposure, disposal, entry, safeguards, risk/reliability, operational safety, ground testing, and other considerations.

  6. Structure of recombinant prolidase from Thermococcus sibiricus in space group P21221.

    PubMed

    Timofeev, Vladimir; Slutskaya, Elvira; Gorbacheva, Marina; Boyko, Konstantin; Rakitina, Tatiana; Korzhenevskiy, Dmitry; Lipkin, Alexey; Popov, Vladimir

    2015-08-01

    The crystal structure of recombinant prolidase from Thermococcus sibiricus was determined by X-ray diffraction at a resolution of 2.6 Å and was found to contain a tetramer in the asymmetric unit. A protein crystal grown in microgravity using the counter-diffusion method was used for X-ray studies. The crystal belonged to space group P21221, with unit-cell parameters a = 97.60, b = 123.72, c = 136.52 Å, α = β = γ = 90°. The structure was refined to an Rcryst of 22.1% and an Rfree of 29.6%. The structure revealed flexible folding of the N-terminal domain of the protein as well as high variability in the positions of the bound metal ions. The coordinates of the resulting model were deposited in the Protein Data Bank as entry 4rgz.

  7. International Space Station Air Quality Assessed According to Toxicologically-Grouped Compounds

    NASA Technical Reports Server (NTRS)

    James, John T.; Limero, Thomas F.; Beck, Steve; Cheng, Patti F.; deVera, Vanessa J.; Hand, Jennifer; Macatangay, Ariel

    2010-01-01

    Scores of compounds are found in the International Space Station (ISS) atmospheric samples that are returned to the Johnson Space Center Toxicology Laboratory for analysis. Spacecraft Maximum Allowable Concentrations (SMACs) are set with the view that each compound is present as if there were no other compounds present. In order to apply SMACs to the interpretation of the analytical data, the toxicologist must employ some method of combining the potential effects of the aggregate of compounds found in the atmospheric samples. The simplest approach is to assume that each quantifiable compound has the potential for some effect in proportion to the applicable SMAC, and then add all the proportions. This simple paradigm disregards the fact that most compounds have potential to adversely affect only a few physiological systems, and their effects would be independent rather than additive. An improved approach to dealing with exposure to mixtures is to add the proportions only for compounds that adversely affect the same physiological system. For example, toxicants that cause respiratory irritation are separated from those that cause neurotoxicity or cardio-toxicity. Herein we analyze ISS air quality data according to toxicological groups with a view that this could be used for understanding any crew symptoms occurring at the time of the sample acquisition. In addition, this approach could be useful in post-flight longitudinal surveys where the flight surgeon may need to identify post-flight, follow-up medical studies because of on-orbit exposures that target specific physiological systems.

  8. Outreach of Astronomy with emphasis to the Solar System by the Space group in Greece

    NASA Astrophysics Data System (ADS)

    Moussas, X.; Dialynas, K.; Babasides, G.; Fasoulopoulos, G.; Dimitropoulou, V.; Prassopoulos, D.; Kouphos, S.; Spandagos, E.; Strikis, J.

    We have a long tradition in Space and Solar System outreach at the University of Athens (Space Group). We have contributed with many popular science articles in encyclopaedias (a total of some 200000 words), magazines and newspapers, public lectures around Greece and radio and TV programmes. We contribute in exhibitions for the public on many occasions (e.g. The British Exploration of the Planets, an exhibition organized by the British Council, at Eugenides Foundation and The Planetarium, where I prepared some 15 posters). We are preparing an outreach site of Astrophysics with sections for the planets, the exploration of the solar system and solar terrestrial relations. I am preparing several posters for the planets. We organize with the Hellenic Physical Union a series of Astrophysics Lectures at the University of Athens. Together with the Hellenic Physical Union we are planning to produce a theatrical play and CD or DVD concerning the planets. We have excellent collaboration with the amateur astronomers allover Greece and Cyprus. We organize, together with Physics or mathematics teachers in high schools several events related to astronomical observations (e.g. Venus transit, solar eclipe, astronomy nights). 1 We also organize popular science programmes in TV channels. I brief we consider Astronomy and especially the planetary system as a "Great Attractor" of pupil and the general public to science and we use it on every occasion for the benefit of the pupil and science. 2

  9. International Space Station Air Quality Assessed According to Toxicologically-Grouped Compounds

    NASA Technical Reports Server (NTRS)

    James, John T.; Limero, Tom; DeVera, Vanessa; Cheng, Patti; Hand, Jennifer; Macatangay, Ariel; Beck, Steve

    2009-01-01

    Scores of compounds are found in the International Space Station (ISS) atmospheric samples that are returned to the Johnson Space Center Toxicology Laboratory for analysis. Spacecraft Maximum Allowable Concentrations (SMACs) are set with the view that each compound is present as if there were no other compounds present. In order to apply SMACs to the interpretation of the analytical data, the toxicologist must employ some method of combining the potential effects of the aggregate of compounds found in the atmospheric samples. The simplest approach is to assume that each quantifiable compound has the potential for some effect in proportion to the applicable SMAC, and then add all the proportions. This simple paradigm disregards the fact that most compounds have potential to adversely affect only a few physiological systems, and their effects would be independent rather than additive. An improved approach to dealing with exposure to mixtures is to add the proportions only for compounds that adversely affect the same physiological system. For example, toxicants that cause respiratory irritation are separated from those that cause neurotoxicity or cardio-toxicity. Herein we analyze ISS air quality data according to toxicological groups with a view that this could be used for understanding any crew symptoms occurring at the time of the sample. In addition, this approach could be useful in post-flight longitudinal surveys where the flight surgeon may need to identify post-flight, follow-up medical studies because of on-orbit exposures that target specific physiological systems.

  10. Public opinion and interest group positions on open-space issues in Albuquerque, New Mexico, USA: Implications for resource management

    NASA Astrophysics Data System (ADS)

    Tannery, Thomas Allan

    1987-07-01

    The purpose of this research was to elicit and compare the open-space preferences of citizens and openspace experts in Albuquerque, New Mexico, USA. A randomly selected sample of 492 citizens and 35 open-space experts participated in a telephone survey during May 5 18, 1986. The following hypothesis was tested and used as a guideline for the study: HO1: There is no significant difference between respondents' status and preference for open space in Albuquerque, New Mexico. The hypothesis was rejected. Findings confirmed respondents' status affected preference for open space. Of the eight issues on which the citizen and expert groups were compared, five recorded significant differences in response profiles. The open-space expert group was significantly more supportive of using open space to accommodate offroad vehicle facilities, wildlife preserves, a citywide recreational trail, and a trail system along the arroyos and city ditches. The citizen sample was significantly more supportive of using open space to accommodate overnight camping facilities. Both groups equally supported using open space to accommodate an outdoor amphitheater, outdoor education facilities, and rafting, kayaking, and canoeing facilities. The finding indicated that expert preferences did not represent an aggregate of citizen preferences for managing open-space resources. Understanding both expert and citizen positions will facilitate decision-making processes and help resolve environmental disputes.

  11. Quantum groups, roots of unity and particles on quantized Anti-de Sitter space

    SciTech Connect

    Steinacker, Harold

    1997-05-23

    Quantum groups in general and the quantum Anti-de Sitter group Uq(so(2,3)) in particular are studied from the point of view of quantum field theory. The author shows that if q is a suitable root of unity, there exist finite-dimensional, unitary representations corresponding to essentially all the classical one-particle representations with (half) integer spin, with the same structure at low energies as in the classical case. In the massless case for spin ≥ 1, "naive" representations are unitarizable only after factoring out a subspace of "pure gauges", as classically. Unitary many-particle representations are defined, with the correct classical limit. Furthermore, the author identifies a remarkable element Q in the center of Uq(g), which plays the role of a BRST operator in the case of Uq(so(2,3)) at roots of unity, for any spin ≥ 1. The associated ghosts are an intrinsic part of the indecomposable representations. The author shows how to define an involution on algebras of creation and anihilation operators at roots of unity, in an example corresponding to non-identical particles. It is shown how nonabelian gauge fields appear naturally in this framework, without having to define connections on fiber bundles. Integration on Quantum Euclidean space and sphere and on Anti-de Sitter space is studied as well. The author gives a conjecture how Q can be used in general to analyze the structure of indecomposable representations, and to define a new, completely reducible associative (tensor) product of representations at roots of unity, which generalizes the standard "truncated" tensor product as well as many-particle representations.

  12. CfDS attends the first meeting of the All-Party Parliamentary Astronomy and Space Environment Group

    NASA Astrophysics Data System (ADS)

    Mizon, B.

    1999-06-01

    This group first met on March 11th, 1999, as 'a forum for discussion to further parliamentary interest in astronomy and the space environment affecting terrestrial life and its climate; and to increase awareness of the social, political and philosophical implications of present and future space technologies connected with exploring and understanding the cosmos'. CfDS coordinator Bob Mizon attended the first meeting of the group.

  13. Purification, crystallization and preliminary crystallographic analysis of the CBS-domain pair of cyclin M2 (CNNM2)

    PubMed Central

    Gómez-García, Inmaculada; Stuiver, Marchel; Ereño, June; Oyenarte, Iker; Corral-Rodríguez, María Angeles; Müller, Dominik; Martínez-Cruz, Luis Alfonso

    2012-01-01

    This work describes the purification and preliminary crystallographic analysis of the CBS-domain pair of the murine CNNM2 magnesium transporter (formerly known as ancient domain protein 2; ACDP2), which consists of a pair of cystathionine β-synthase (CBS) motifs and has 100% sequence identity to its human homologue. CNNM proteins represent the least-studied members of the eight different types of magnesium transporters identified to date in mammals. In humans, the CNNM family is encoded by four genes: CNNM1–4. CNNM1 acts as a cytosolic copper chaperone, whereas CNNM2 and CNNM4 have been associated with magnesium handling. Interestingly, mutations in the CNNM2 gene cause familial dominant hypomagnesaemia (MIM:607803), a rare human disorder characterized by renal and intestinal magnesium (Mg2+) wasting, which may lead to symptoms of Mg2+ depletion such as tetany, seizures and cardiac arrhythmias. This manuscript describes the preliminary crystallographic analysis of two different crystal habits of a truncated form of the protein containing its regulatory CBS-domain pair, which has been reported to host the pathological mutation T568I in humans. The crystals belonged to space groups P21212 and I222 (or I212121) and diffracted X-­rays to 2.0 and 3.6 Å resolution, respectively, using synchrotron radiation. PMID:23027747

  14. Space station needs, attributes and architectural options study commercialization working group briefing

    NASA Technical Reports Server (NTRS)

    1983-01-01

    The benefits for each of the following commercial areas was investigated: communications, remote sensing, materials processing in space, low Earth orbit (LEO) satellite assembly, testing, and servicing, and space tourism. In each case, where economic benefits are derived, the costs for accomplishing tasks with the Space Station are compared with the cost with the Space Transportation System only.

  15. A preliminary neutron crystallographic study of thaumatin

    SciTech Connect

    Teixeira, Susana C. M.; Blakeley, Matthew P.; Leal, Ricardo M. F.; Mitchell, Edward P.; Forsyth, V. Trevor

    2008-05-01

    Preliminary neutron crystallographic data from the sweet protein thaumatin have been recorded using the LADI-III diffractometer at the Institut Laue Langevin (ILL). The results illustrate the feasibility of a full neutron structural analysis aimed at further understanding the molecular basis of the perception of sweet taste. Such an analysis will exploit the use of perdeuterated thaumatin. A preliminary neutron crystallographic study of the sweet protein thaumatin is presented. Large hydrogenated crystals were prepared in deuterated crystallization buffer using the gel-acupuncture method. Data were collected to a resolution of 2 Å on the LADI-III diffractometer at the Institut Laue Langevin (ILL). The results demonstrate the feasibility of a full neutron crystallographic analysis of this structure aimed at providing relevant information on the location of H atoms, the distribution of charge on the protein surface and localized water in the structure. This information will be of interest for understanding the specificity of thaumatin–receptor interactions and will contribute to further understanding of the molecular mechanisms underlying the perception of taste.

  16. Quantum crystallographic charge density of urea.

    PubMed

    Wall, Michael E

    2016-07-01

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.

  17. Quantum crystallographic charge density of urea

    DOE PAGES

    Wall, Michael E.

    2016-06-08

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

  18. Quantum crystallographic charge density of urea

    SciTech Connect

    Wall, Michael E.

    2016-06-08

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.

  19. Dimorphic forms of 3,6-dinitrodurene in a single space group.

    PubMed

    Galicia Aguilar, José Alberto; Bernès, Sylvain

    2009-04-01

    3,6-Dinitrodurene (1,2,4,5-tetramethyl-3,6-dinitrobenzene), C(10)H(12)N(2)O(4), has been crystallized in two polymorphic forms which may be distinguished by their colours in the solid state. Polymorph I gives clear colourless prismatic crystals, while polymorph II crystallizes in the dark and under an inert atmosphere as irregular purple blocks. Both forms belong to the space group C2/c, with both asymmetric units containing two half-molecules. One molecule is located on an inversion centre and the other lies on a twofold axis. The polymorphism arises from different orientations of the twofold axis: in form I, this axis passes through the mid-points of two C-C bonds of the benzene ring and, as a consequence, all atoms in the asymmetric unit are in general positions. In form II, the N atoms of the nitro groups and the C(ipso) atoms are located on the binary axis. Comparing phases I and II, slightly different conformations are observed for the nitro substituents, while the stacking structures are very similar.

  20. Sex of preceding child and birth spacing among Nigerian ethnic groups.

    PubMed

    Fayehun, O A; Omololu, O O; Isiugo-Abanihe, U C

    2011-06-01

    In seeking for more effective ways of fertility control and improvement of maternal and child health through birth spacing in a predominantly patrilineal society like Nigeria, this study explores how the sex of a previous child affects birth interval among ethnic groups, controlling for demographic and socioeconomic variables. The study utilized birth history data from the 2008 Nigeria Demographic and Health Survey. The findings showed that the effect of sex of prior births on the birth interval is slightly significant among the Igbo and the Southern minorities, who tend to desire to have a male child sooner if preceding births were female. Among all the ethnic groups, women who are yet to meet their ideal sex preference have a shorter birth interval than those who have. Apart from the evident sex preferences, these results suggest that Nigerian parents also undertake sex balancing among their children. There is a consistent and strong relationship between the survival of a child and subsequent birth interval, which suggest that women have a short birth interval, and hence a large family size, because they are not certain that their children would survive.

  1. Space Allowance of the Littered Area Affects Lying Behavior in Group-Housed Horses.

    PubMed

    Burla, Joan-Bryce; Rufener, Christina; Bachmann, Iris; Gygax, Lorenz; Patt, Antonia; Hillmann, Edna

    2017-01-01

    Horses can sleep while standing; however, recumbency is required for rapid eye movement (REM) sleep and therefore essential. Previous research indicated a minimal duration of recumbency of 30 min per 24 h to perform a minimal duration of REM sleep. For group-housed horses, suitable lying area represents a potentially limited resource. In Switzerland, minimal dimensions for the space allowance of the littered area are therefore legally required. To assess the effect of different space allowances of the littered area on lying behavior, 38 horses in 8 groups were exposed to 4 treatments for 11 days each; T0: no litter provided, T0.5: 0.5× minimal dimensions, T1: minimal dimensions, and T1.5: 1.5× minimal dimensions. Non-littered areas were covered with hard rubber mats. Lying behavior was observed during the last 72 h of each treatment. The total number of lying bouts per 24 h was similar in treatments providing litter, whereas in treatment T0, recumbency occurred only rarely (F1,93 = 14.74, p = 0.0002) with the majority of horses lying down for less than 30 min per 24 h ([Formula: see text], p = 0.0006). Overall, the total duration of recumbency per 24 h increased with increasing dimensions of the littered area, whereby the effect attenuated between treatment T1 and T1.5 in high-ranking horses but continued in low-ranking horses (F1,91 = 3.22, p = 0.076). Furthermore, low-ranking horses showed considerably more forcedly terminated lying bouts in treatments T0.5 and T1, but were similar to high-ranking horses in T1.5 (F1,76 = 8.43, p = 0.005). Nonetheless, a number of individuals showed durations of recumbency of less than 30 min per 24 h even in treatment T1.5. The lying behavior was dependent on the availability of a soft and deformable surface for recumbency. A beneficial effect of enlarged dimensions of the littered area was shown by increased durations of recumbency and decreased proportion of forcedly terminated

  2. Space Allowance of the Littered Area Affects Lying Behavior in Group-Housed Horses

    PubMed Central

    Burla, Joan-Bryce; Rufener, Christina; Bachmann, Iris; Gygax, Lorenz; Patt, Antonia; Hillmann, Edna

    2017-01-01

    Horses can sleep while standing; however, recumbency is required for rapid eye movement (REM) sleep and therefore essential. Previous research indicated a minimal duration of recumbency of 30 min per 24 h to perform a minimal duration of REM sleep. For group-housed horses, suitable lying area represents a potentially limited resource. In Switzerland, minimal dimensions for the space allowance of the littered area are therefore legally required. To assess the effect of different space allowances of the littered area on lying behavior, 38 horses in 8 groups were exposed to 4 treatments for 11 days each; T0: no litter provided, T0.5: 0.5× minimal dimensions, T1: minimal dimensions, and T1.5: 1.5× minimal dimensions. Non-littered areas were covered with hard rubber mats. Lying behavior was observed during the last 72 h of each treatment. The total number of lying bouts per 24 h was similar in treatments providing litter, whereas in treatment T0, recumbency occurred only rarely (F1,93 = 14.74, p = 0.0002) with the majority of horses lying down for less than 30 min per 24 h (χ12=11.82, p = 0.0006). Overall, the total duration of recumbency per 24 h increased with increasing dimensions of the littered area, whereby the effect attenuated between treatment T1 and T1.5 in high-ranking horses but continued in low-ranking horses (F1,91 = 3.22, p = 0.076). Furthermore, low-ranking horses showed considerably more forcedly terminated lying bouts in treatments T0.5 and T1, but were similar to high-ranking horses in T1.5 (F1,76 = 8.43, p = 0.005). Nonetheless, a number of individuals showed durations of recumbency of less than 30 min per 24 h even in treatment T1.5. The lying behavior was dependent on the availability of a soft and deformable surface for recumbency. A beneficial effect of enlarged dimensions of the littered area was shown by increased durations of recumbency and decreased proportion of forcedly terminated lying

  3. Target selection and comparison of mission design for space debris removal by DLR's advanced study group

    NASA Astrophysics Data System (ADS)

    van der Pas, Niels; Lousada, Joao; Terhes, Claudia; Bernabeu, Marc; Bauer, Waldemar

    2014-09-01

    Space debris is a growing problem. Models show that the Kessler syndrome, the exponential growth of debris due to collisions, has become unavoidable unless an active debris removal program is initiated. The debris population in LEO with inclination between 60° and 95° is considered as the most critical zone. In order to stabilize the debris population in orbit, especially in LEO, 5 to 10 objects will need to be removed every year. The unique circumstances of such a mission could require that several objects are removed with a single launch. This will require a mission to rendezvous with a multitude of objects orbiting on different altitudes, inclinations and planes. Removal models have assumed that the top priority targets will be removed first. However this will lead to a suboptimal mission design and increase the ΔV-budget. Since there is a multitude of targets to choose from, the targets can be selected for an optimal mission design. In order to select a group of targets for a removal mission the orbital parameters and political constraints should also be taken into account. Within this paper a number of the target selection criteria are presented. The possible mission targets and their order of retrieval is dependent on the mission architecture. A comparison between several global mission architectures is given. Under consideration are 3 global missions of which a number of parameters are varied. The first mission launches multiple separate deorbit kits. The second launches a mother craft with deorbit kits. The third launches an orbital tug which pulls the debris in a lower orbit, after which a deorbit kit performs the final deorbit burn. A RoM mass and cost comparison is presented. The research described in this paper has been conducted as part of an active debris removal study by the Advanced Study Group (ASG). The ASG is an interdisciplinary student group working at the DLR, analyzing existing technologies and developing new ideas into preliminary

  4. On the reflection type decomposition of the adjoint reduced phase space of a compact semisimple Lie group

    NASA Astrophysics Data System (ADS)

    Hofmann, M.; Rudolph, G.; Schmidt, M.

    2013-08-01

    We consider a system with symmetries whose configuration space is a compact Lie group, acted upon by inner automorphisms. The classical reduced phase space of this system decomposes into connected components of orbit type subsets. To investigate hypothetical quantum effects of this decomposition one has to construct the associated costratification of the Hilbert space of the quantum system in the sense of Huebschmann. In the present paper, instead of the decomposition by orbit types, we consider the related decomposition by reflection types (conjugacy classes of reflection subgroups). These two decompositions turn out to coincide, e.g., for the classical groups SU(n) and Sp(n). We derive defining relations for reflection type subsets in terms of irreducible characters and discuss how to obtain from that the corresponding costratification of the Hilbert space of the system. To illustrate the method, we give explicit results for some low rank classical groups.

  5. Crystallization and preliminary X-ray crystallographic studies of Pz peptidase A from Geobacillus collagenovorans MO-1.

    PubMed

    Kawasaki, Akio; Nakano, Hiroaki; Tsujimoto, Yoshiyuki; Matsui, Hiroshi; Shimizu, Tetsuya; Nakatsu, Toru; Kato, Hiroaki; Watanabe, Kunihiko

    2007-02-01

    Pz peptidase A is an intracellular M3 metallopeptidase found in the thermophile Geobacillus collagenovorans MO-1 that recognizes collagen-specific tripeptide units (Gly-Pro-Xaa). Pz peptidase A shares common reactions with mammalian thimet oligopeptidase (TOP) and neurolysin, but has extremely low primary sequence identity to these enzymes. In this work, Pz peptidase A was cocrystallized with a phosphine peptide inhibitor (PPI) that selectively inhibits TOP and neurolysin. The crystals belong to space group P2(1), with unit-cell parameters a = 56.38, b = 194.15, c = 59.93 A, beta = 106.22 degrees . This is the first crystallographic study of an M3 family peptidase-PPI complex.

  6. Purification, crystallization and preliminary crystallographic studies of a Kunitz-type proteinase inhibitor from tamarind (Tamarindus indica) seeds

    PubMed Central

    Patil, Dipak N.; Preeti; Chaudhry, Anshul; Sharma, Ashwani K.; Tomar, ­Shailly; Kumar, Pravindra

    2009-01-01

    A Kunitz-type proteinase inhibitor has been purified from tamarind (Tamarindus indica) seeds. SDS–PAGE analysis of a purified sample showed a homogeneous band corresponding to a molecular weight of 21 kDa. The protein was identified as a Kunitz-type proteinase inhibitor based on N-terminal amino-acid sequence analysis. It was crystallized by the vapour-diffusion method using PEG 6000. The crystals belonged to the orthorhombic space group C2221, with unit-cell parameters a = 37.2, b = 77.1, c = 129.1 Å. Diffraction data were collected to a resolution of 2.7 Å. Preliminary crystallographic analysis indicated the presence of one proteinase inhibitor molecule in the asymmetric unit, with a solvent content of 44%. PMID:19574654

  7. Crystallographic Features of The Martensitic Transformation in PbTiO3 Compound

    NASA Astrophysics Data System (ADS)

    Navruz, N.

    2010-01-01

    Martensitic transformations are displacive in nature and occur in the solid state in a wide variety of metallic and non metallic materials. Although the occurrence of martensitic transformations in inorganic and ceramic compounds has been well recognized for many years, it is only in the last decade that they have achieved prominence. An important group of materials in which martensitic transformations play a significant role in determining microstructure and thus properties are the perovskite-type oxides such as PbTiO3. In this study, emphasis is given to the crystallography of the paraelectric cubic to ferroelectric tetragonal phase transformation in PbTiO3 compound. A detailed crystallographic analysis is performed in Lead Titanate (PbTiO3) and the crystallographic parameters are calculated. The predictions of the crystallographic analysis are compared with the experimental results available.

  8. The blue allotropic form of Co 2+:Na 2CoP 2O 7: optical and magnetic properties, correlation with crystallographic data

    NASA Astrophysics Data System (ADS)

    Beaury, L.; Derouet, J.; Binet, L.; Sanz, F.; Ruiz-Valero, C.

    2004-04-01

    Na 2CoP 2O 7 is found in two allotropic forms. The first one is rose and belongs to the triclinic crystallographic system. The second one is blue and described in the orthorhombic system, space group Pna2 1, No. 33, with cell parameters a=15.378(6) Å, b=10.271(4) Å, c=7.713(2) Å and Z=8. A recent work showed that the orthorhombic phase could be considered as tetragonal: space group P4 2/ mnm, No. 136 with a=7.706(1) Å and b=10.301(2) Å and Z=4. The optical and magnetic properties, particularly the EPR spectrum, of the divalent cobalt ion and their phenomenological simulation were of considerable help to complement the study and allowed us to specify the real structure.

  9. Crystallographic studies of gas sorption in metal–organic frameworks

    PubMed Central

    Carrington, Elliot J.; Vitórica-Yrezábal, Iñigo J.; Brammer, Lee

    2014-01-01

    Metal–organic frameworks (MOFs) are a class of porous crystalline materials of modular design. One of the primary applications of these materials is in the adsorption and separation of gases, with potential benefits to the energy, transport and medical sectors. In situ crystallography of MOFs under gas atmospheres has enabled the behaviour of the frameworks under gas loading to be investigated and has established the precise location of adsorbed gas molecules in a significant number of MOFs. This article reviews progress in such crystallographic studies, which has taken place over the past decade, but has its origins in earlier studies of zeolites, clathrates etc. The review considers studies by single-crystal or powder diffraction using either X-rays or neutrons. Features of MOFs that strongly affect gas sorption behaviour are discussed in the context of in situ crystallographic studies, specifically framework flexibility, and the presence of (organic) functional groups and unsaturated (open) metal sites within pores that can form specific interactions with gas molecules. PMID:24892587

  10. Analysis of the structural continuity in twinned crystals in terms of pseudo-eigensymmetry of crystallographic orbits

    PubMed Central

    Marzouki, Mohamed Amine; Souvignier, Bernd; Nespolo, Massimo

    2014-01-01

    The reticular theory of twinning gives the necessary conditions on the lattice level for the formation of twins. The latter are based on the continuation, more or less approximate, of a substructure through the composition surface. The analysis of this structural continuity can be performed in terms of the eigensymmetry of the crystallographic orbits corresponding to occupied Wyckoff positions in the structure. If is the space group of the individual and a space group which fixes the twin lattice obtained as an intersection of the space groups of the individuals in their respective orientations, then a structural continuity is obtained if (1) the eigensymmetry of an orbit under contains the twin operation; (2) the eigensymmetry of a union of orbits under contains the twin operation; (3) the eigensymmetry of a split orbit under contains the twin operation; or (4) the eigensymmetry of a union of split orbits under contains the twin operation. The case of the twins in melilite is analysed: the (approximate) restoration of some of the orbits explains the formation of these twins. PMID:25075318

  11. Space station needs, attributes and architecture options study technology development working group briefing

    NASA Technical Reports Server (NTRS)

    1983-01-01

    The structural criteria for a space station is lack of risk by the technology employed. Orbiter technology can be transferred for use in construction with improvement in three areas: fiber optic data bus, water reclamation, and; improved space suit design.

  12. HUBBLE SPACE TELESCOPE SNAPSHOT SEARCH FOR PLANETARY NEBULAE IN GLOBULAR CLUSTERS OF THE LOCAL GROUP

    SciTech Connect

    Bond, Howard E.

    2015-04-15

    Single stars in ancient globular clusters (GCs) are believed incapable of producing planetary nebulae (PNs), because their post-asymptotic-giant-branch evolutionary timescales are slower than the dissipation timescales for PNs. Nevertheless, four PNs are known in Galactic GCs. Their existence likely requires more exotic evolutionary channels, including stellar mergers and common-envelope binary interactions. I carried out a snapshot imaging search with the Hubble Space Telescope (HST) for PNs in bright Local Group GCs outside the Milky Way. I used a filter covering the 5007 Å nebular emission line of [O iii], and another one in the nearby continuum, to image 66 GCs. Inclusion of archival HST frames brought the total number of extragalactic GCs imaged at 5007 Å to 75, whose total luminosity slightly exceeds that of the entire Galactic GC system. I found no convincing PNs in these clusters, aside from one PN in a young M31 cluster misclassified as a GC, and two PNs at such large angular separations from an M31 GC that membership is doubtful. In a ground-based spectroscopic survey of 274 old GCs in M31, Jacoby et al. found three candidate PNs. My HST images of one of them suggest that the [O iii] emission actually arises from ambient interstellar medium rather than a PN; for the other two candidates, there are broadband archival UV HST images that show bright, blue point sources that are probably the PNs. In a literature search, I also identified five further PN candidates lying near old GCs in M31, for which follow-up observations are necessary to confirm their membership. The rates of incidence of PNs are similar, and small but nonzero, throughout the GCs of the Local Group.

  13. Transformation of Air Quality Monitor Data from the International Space Station into Toxicological Effect Groups

    NASA Technical Reports Server (NTRS)

    James, John T.; Zalesak, Selina M.

    2011-01-01

    The primary reason for monitoring air quality aboard the International Space Station (ISS) is to determine whether air pollutants have collectively reached a concentration where the crew could experience adverse health effects. These effects could be near-real-time (e.g. headache, respiratory irritation) or occur late in the mission or even years later (e.g. cancer, liver toxicity). Secondary purposes for monitoring include discovery that a potentially harmful compound has leaked into the atmosphere or that air revitalization system performance has diminished. Typical ISS atmospheric trace pollutants consist of alcohols, aldehydes, aromatic compounds, halo-carbons, siloxanes, and silanols. Rarely, sulfur-containing compounds and alkanes are found at trace levels. Spacecraft Maximum Allowable Concentrations (SMACs) have been set in cooperation with a subcommittee of the National Research Council Committee on Toxicology. For each compound and time of exposure, the limiting adverse effect(s) has been identified. By factoring the analytical data from the Air Quality Monitor (AQM), which is in use as a prototype instrument aboard the ISS, through the array of compounds and SMACs, the risk of 16 specific adverse effects can be estimated. Within each adverse-effect group, we have used an additive model proportioned to each applicable 180-day SMAC to estimate risk. In the recent past this conversion has been performed using archival data, which can be delayed for months after an air sample is taken because it must be returned to earth for analysis. But with the AQM gathering in situ data each week, NASA is in a position to follow toxic-effect groups and correlate these with any reported crew symptoms. The AQM data are supplemented with data from real-time CO2 instruments aboard the ISS and from archival measurements of formaldehyde, which the AQM cannot detect.

  14. LDEF meteoroid and debris special investigation group investigations and activities at the Johnson Space Center

    NASA Technical Reports Server (NTRS)

    See, Thomas H.; Warren, Jack L.; Zolensky, Michael E.; Sapp, Clyde A.; Bernhard, Ronald P.; Dardano, Claire B.

    1995-01-01

    Since the return of the Long Duration Exposure Facility (LDEF) in January, 1990, members of the Meteoroid and Debris Special Investigation Group (M&D SIG) at the Johnson Space Center (JSC) in Houston, Texas have been examining LDEF hardware in an effort to expand the knowledge base regarding the low-Earth orbit (LEO) particulate environment. In addition to the various investigative activities, JSC is also the location of the general Meteoroid & Debris database. This publicly accessible database contains information obtained from the various M&D SIG investigations, as well as limited data obtained by individual LDEF Principal Investigators. LDEF exposed approximately 130 m(exp 2) of surface area to the LEO particulate environment, approximately 15.4 m(exp 2) of which was occupied by structural frame components (i.e., longerons and intercoastals) of the spacecraft. The data reported here was obtained as a result of detailed scans of LDEF intercoastals, 68 of which reside at JSC. The limited amount of data presently available on the A0178 thermal control blankets was reported last year and will not be reiterated here. The data presented here are limited to measurements of crater diameters and their frequency of occurrence (i.e., flux).

  15. Effects of incentives on psychosocial performances in simulated space-dwelling groups

    NASA Astrophysics Data System (ADS)

    Hienz, Robert D.; Brady, Joseph V.; Hursh, Steven R.; Gasior, Eric D.; Spence, Kevin R.; Emurian, Henry H.

    Prior research with individually isolated 3-person crews in a distributed, interactive, planetary exploration simulation examined the effects of communication constraints and crew configuration changes on crew performance and psychosocial self-report measures. The present report extends these findings to a model of performance maintenance that operationalizes conditions under which disruptive affective responses by crew participants might be anticipated to emerge. Experiments evaluated the effects of changes in incentive conditions on crew performance and self-report measures in simulated space-dwelling groups. Crews participated in a simulated planetary exploration mission that required identification, collection, and analysis of geologic samples. Results showed that crew performance effectiveness was unaffected by either positive or negative incentive conditions, while self-report measures were differentially affected—negative incentive conditions produced pronounced increases in negative self-report ratings and decreases in positive self-report ratings, while positive incentive conditions produced increased positive self-report ratings only. Thus, incentive conditions associated with simulated spaceflight missions can significantly affect psychosocial adaptation without compromising task performance effectiveness in trained and experienced crews.

  16. Nonperturbative renormalization group for scalar fields in de Sitter space: Beyond the local potential approximation

    NASA Astrophysics Data System (ADS)

    Guilleux, Maxime; Serreau, Julien

    2017-02-01

    Nonperturbative renormalization group techniques have recently proven a powerful tool to tackle the nontrivial infrared dynamics of light scalar fields in de Sitter space. In the present article, we develop the formalism beyond the local potential approximation employed in earlier works. In particular, we consider the derivative expansion, a systematic expansion in powers of field derivatives, appropriate for long wavelength modes, that we generalize to the relevant case of a curved metric with Lorentzian signature. The method is illustrated with a detailed discussion of the so-called local potential approximation prime which, on top of the full effective potential, includes a running (but field-independent) field renormalization. We explicitly compute the associated anomalous dimension for O (N ) theories. We find that it can take large values along the flow, leading to sizable differences as compared to the local potential approximation. However, it does not prevent the phenomenon of gravitationally induced dimensional reduction pointed out in previous studies. We show that, as a consequence, the effective potential at the end of the flow is unchanged as compared to the local potential approximation, the main effect of the running anomalous dimension being merely to slow down the flow. We discuss some consequences of these findings.

  17. Crystallographic Texture in Ceramics and Metals.

    PubMed

    Vaudin, M D

    2001-01-01

    Preferred crystallographic orientation, or texture, occurs almost universally, both in natural and man-made systems. Many components and devices in electronic and magnetic systems are fabricated from materials that have crystallographic texture. With the rapidly increasing use of thin film technology, where sharp axisymmetric crystallographic texture normal to the film plane is frequently observed, the occurrence and impact of texture are rising. Thin film applications in which the texture of the material plays a key role in determining properties and performance are broad: complex oxides in random access memory devices, ZnO thin film resonators for cell phone applications, metallic alloys in magnetic recording media, and Al and Cu interconnects in integrated circuits are but a few examples. Texture is established during the synthesis or post-synthesis heat treatment of a material and thus has a strong dependence upon processing history. Accurate measurement of texture is not simple and a variety of tools and approaches are being actively employed in texture studies. X-ray, neutron and electron diffraction based techniques are practiced around the world at varying levels of complexity with regard to equipment and analysis methods. Despite the well-documented existence of these varied approaches, many reported texture measurements on electronic materials are based solely on the relative intensities of conventional θ-2θ x-ray diffraction peaks, which typically yield inaccurate results. NIST has developed quantitative texture measurement techniques that employ equipment commonly available in most industrial and academic settings. A number of examples of texture measurement in ceramic and metal systems will be presented, taken from the historical development and application of these techniques at NIST over the past 7 years.

  18. Crystallographic orientations of olivine inclusions in diamonds

    NASA Astrophysics Data System (ADS)

    Milani, S.; Nestola, F.; Angel, R. J.; Nimis, P.; Harris, J. W.

    2016-11-01

    In this work we report for the first time the crystallographic orientations of olivine inclusions trapped in diamonds from the Kaapvaal craton (South Africa) determined by single-crystal X-ray diffraction, and analyze them together with all available data in the literature. The overall data set indicates no preferred orientation of the olivine inclusions with respect to their diamond hosts. However, diamonds containing multiple olivine inclusions sometimes show clusters of olivines with the same orientation in the same diamond host. We conclude that such clusters can only be interpreted as the remnants of single olivine crystals pre-dating the growth of the host diamonds.

  19. Global space-group optimization problem: Finding the stablest crystal structure without constraints

    NASA Astrophysics Data System (ADS)

    Trimarchi, Giancarlo; Zunger, Alex

    2007-03-01

    Finding the most stable structure of a solid is one of the central problems in condensed matter physics. This entails finding both the lattice type (e.g., fcc, bcc, and orthorhombic) and (for compounds) the decoration of the lattice sites by atoms of types A , B , etc. (“configuration”). Most approaches to this problem either assumed that both lattice type and configuration are known, optimizing instead the cell volume and performing local relaxation. Other approaches assumed that the lattice type is known, searching for the minimum-energy decoration. We present here an approach to the global space-group optimization (GSGO) problem, i.e., the problem of predicting both the lattice structure and the atomic configuration of a crystalline solid. This search method is based on an evolutionary algorithm within which a population of crystal structures is evolved through mating and mutation operations, improving the population by substituting the highest total-energy structures with new ones. The crystal structures are not represented by bit strings as in conventional genetic algorithms. Instead, the evolutionary search is performed directly on the atomic positions and the unit-cell vectors after a similarity transformation is applied to bring structures of different unit-cell shapes to a common basis. Following this transformation, we can define a crossover operation that treats, on the same footing, structures with different unit-cell shapes. Once a new structure has been generated by mating or mutation, it is fully relaxed to the closest local total-energy minimum. We applied our procedure for the GSGO in the context of pseudopotential total-energy calculations to the semiconductor systems Si, SiC, and GaAs and to the metallic alloy AuPd with composition Au8Pd4 . Starting from random unit-cell vectors and random atomic positions, the present search procedure found for all semiconductor systems studied the correct lattice structure and configuration. In the case of

  20. Real-Space Renormalization-Group Approach to the Integer Quantum Hall Effect

    NASA Astrophysics Data System (ADS)

    Cain, Philipp; Römer, Rudolf A.

    We review recent results based on an application of the real-space renormalization group (RG) approach to a network model for the integer quantum Hall (QH) transition. We demonstrate that this RG approach reproduces the critical distribution of the power transmission coefficients, i.e., two-terminal conductances, Pc(G), with very high accuracy. The RG flow of P(G) at energies away from the transition yields a value of the critical exponent ν that agrees with most accurate large-size lattice simulations. A description of how to obtain other relevant transport coefficients such as RL and RH is given. From the non-trivial fixed point of the RG flow we extract the critical level-spacing distribution (LSD). This distribution is close, but distinctively different from the earlier large-scale simulations. We find that the LSD obeys scaling behavior around the QH transition with ν = 2.37±0.02. Away from the transition it crosses over towards the Poisson distribution. We next investigate the plateau-to-insulator transition at strong magnetic fields. For a fully quantum coherent situation, we find a quantized Hall insulator with RH≈h/e2 up to RL 20h/e2 when interpreting the results in terms of most probable value of the distribution function P(RH). Upon further increasing RL→∞, the Hall insulator with diverging Hall resistance R H∝ R Lκ is seen. The crossover between these two regimes depends on the precise nature of the averaging procedure for the distributions P(RL) and P(RH). We also study the effect of long-ranged inhomogeneities on the critical properties of the QH transition. Inhomogeneities are modeled by a smooth random potential with a correlator which falls off with distance as a power law r-α. Similar to the classical percolation, we observe an enhancement of ν with decreasing α. These results exemplify the surprising fact that a small RG unit, containing only five nodes, accurately captures most of the correlations responsible for the localization

  1. Proceedings of the Space Shuttle Sortie Workshop. Volume 2: Working group reports

    NASA Technical Reports Server (NTRS)

    1972-01-01

    Details are presented on the mission planning progress in each of the working paper reports. The general topics covered are the following: space technology; materials processing and space manufacturing; communications and navigation; earth and ocean physics; oceanography; earth resources and surface environmental quality; meteorology and atmospheric environmental quality; life sciences; atmospheric and space physics; solar physics; high energy cosmic rays; X-ray and gamma ray astronomy; ultraviolet-optical astronomy; planetary astronomy; and infrared astronomy.

  2. Predicting stable stoichiometries of compounds via evolutionary global space-group optimization

    NASA Astrophysics Data System (ADS)

    Trimarchi, Giancarlo; Freeman, Arthur J.; Zunger, Alex

    2009-09-01

    Whereas the Daltonian atom-to-atom ratios in ordinary molecules are well understood via the traditional theory of valence, the naturally occurring stoichiometries in intermetallic compounds ApBq , as revealed by phase-diagram compilations, are often surprising. Even equal-valence elements A and B give rise to unequal (p,q) stoichiometries, e.g., the 1:2, 2:1, and 3:1 ratios in AlpScq . Moreover, sometimes different stoichiometries are associated with different lattice types and hence rather different physical properties. Here, we extend the fixed-composition global space-group optimization (GSGO) approach used to predict, via density-functional calculations, fixed-composition lattice types [G. Trimarchi and A. Zunger, J. Phys.: Condens. Matter 20, 295212 (2008)] to identify simultaneously all the minimum-energy lattice types throughout the composition range. Starting from randomly selected lattice vectors, atomic positions and stoichiometries, we construct the T=0 “convex hull” of energy vs composition. Rather than repeat a set of GSGO searches over a fixed list of stoichiometries, we minimize the distance to the convex hull. This approach is far more efficient than the former one as a single evolutionary search sequence simultaneously identifies the lowest-energy structures at each composition and among these it selects those that are ground states. For Al-Sc we correctly identify the stable stoichiometries and relative structure types: AlSc2-B82 , AlSc-B2, and Al2Sc-C15 in the Nat=6 periodic cells, and Al2Sc6-D019 , AlSc-B2, and Al3Sc-L10 in the Nat=8 periodic cells. This extended evolutionary GSGO algorithm represents a step toward a fully ab initio materials synthesis, where compounds are predicted starting from sole knowledge of the chemical species of the constituents.

  3. On the perturbation of the group generalized inverse for a class of bounded operators in Banach spaces

    NASA Astrophysics Data System (ADS)

    Castro-González, N.; Vélez-Cerrada, J. Y.

    2008-05-01

    Given a bounded operator A on a Banach space X with Drazin inverse AD and index r, we study the class of group invertible bounded operators B such that I+AD(B-A) is invertible and . We show that they can be written with respect to the decomposition as a matrix operator, , where B1 and are invertible. Several characterizations of the perturbed operators are established, extending matrix results. We analyze the perturbation of the Drazin inverse and we provide explicit upper bounds of ||B#-AD|| and ||BB#-ADA||. We obtain a result on the continuity of the group inverse for operators on Banach spaces.

  4. Catalytic, Enantioselective Sulfenofunctionalisation of Alkenes: Mechanistic, Crystallographic, and Computational Studies

    PubMed Central

    Denmark, Scott E.; Hartmann, Eduard; Kornfilt, David J. P.; Wang, Hao

    2015-01-01

    The stereocontrolled introduction of vicinal heteroatomic substituents into organic molecules is one of the most powerful ways of adding value and function. Whereas many methods exist for the introduction of oxygen- and nitrogen-containing substituents, the number stereocontrolled methods for the introduction of sulfur-containing substituents pales by comparison. Previous reports from these laboratories have described the sulfenofunctionalization of alkenes that construct vicinal carbon-sulfur and carbon-oxygen, carbon-nitrogen as well as carbon-carbon bonds with high levels of diastereospecificity and enantioselectivity. This process is enabled by the concept of Lewis base activation of Lewis acids that provides activation of Group 16 electrophiles. To provide a foundation for expansion of substrate scope and improved selectivities, we have undertaken a comprehensive study of the catalytically active species. Insights gleaned from kinetic, crystallographic and computational methods have led to the introduction of a new family of sulfenylating agents that provide significantly enhanced selectivities. PMID:25411883

  5. Crystallographic analysis of a series of inorganic compounds

    NASA Astrophysics Data System (ADS)

    Borisov, S. V.; Magarill, S. A.; Pervukhina, N. V.

    2015-04-01

    The method of crystallographic analysis relies on the mechanical-wave concept that treats the crystalline state as the result of ordering of atomic positions by families of parallel equidistant planes. Using this method, a large set of fluoride, oxide and sulfide structures was analyzed. The pseudo-translational ordering of various atomic groups (including the presence of cation and anion sublattices) in the structures of various classes of inorganic compounds was established. The crucial role of local ordering of heavy cations (coherent assembly) in the structures comprising large cluster fragments (Keggin polyanions, polyoxoniobates, etc.) is discussed. The role of symmetry and the regular distribution of heavy atoms in the formation of stable crystal structures, which is to be taken into account in the targeted design, is considered. The universality of configurations of atomic positions in the structures of various classes of inorganic compounds resulting from the ordering mechanism organized by mechanical (elastic) forces is demonstrated. The bibliography includes 158 references.

  6. Responding to the Concerns of Student Cultural Groups: Redesigning Spaces for Cultural Centers

    ERIC Educational Resources Information Center

    McDowell, Anise Mazone; Higbee, Jeanne L.

    2014-01-01

    This paper describes the engagement of a student committee in redesigning an entire floor of a university union to accommodate student cultural centers and provide space in a fair and equitable manner. The reorganization focused on the process as well as the task of allocating space, with an emphasis on the opportunity to foster the development of…

  7. Group vector space method for estimating enthalpy of vaporization of organic compounds at the normal boiling point.

    PubMed

    Wenying, Wei; Jinyu, Han; Wen, Xu

    2004-01-01

    The specific position of a group in the molecule has been considered, and a group vector space method for estimating enthalpy of vaporization at the normal boiling point of organic compounds has been developed. Expression for enthalpy of vaporization Delta(vap)H(T(b)) has been established and numerical values of relative group parameters obtained. The average percent deviation of estimation of Delta(vap)H(T(b)) is 1.16, which show that the present method demonstrates significant improvement in applicability to predict the enthalpy of vaporization at the normal boiling point, compared the conventional group methods.

  8. Canonical Groups for Quantization on the Two-Dimensional Sphere and One-Dimensional Complex Projective Space

    NASA Astrophysics Data System (ADS)

    A, Sumadi A. H.; H, Zainuddin

    2014-11-01

    Using Isham's group-theoretic quantization scheme, we construct the canonical groups of the systems on the two-dimensional sphere and one-dimensional complex projective space, which are homeomorphic. In the first case, we take SO(3) as the natural canonical Lie group of rotations of the two-sphere and find all the possible Hamiltonian vector fields, and followed by verifying the commutator and Poisson bracket algebra correspondences with the Lie algebra of the group. In the second case, the same technique is resumed to define the Lie group, in this case SU (2), of CP'.We show that one can simply use a coordinate transformation from S2 to CP1 to obtain all the Hamiltonian vector fields of CP1. We explicitly show that the Lie algebra structures of both canonical groups are locally homomorphic. On the other hand, globally their corresponding canonical groups are acting on different geometries, the latter of which is almost complex. Thus the canonical group for CP1 is the double-covering group of SO(3), namely SU(2). The relevance of the proposed formalism is to understand the idea of CP1 as a space of where the qubit lives which is known as a Bloch sphere.

  9. Real Space Renormalization Group Study of the S=1/2 XXZ Chains with Fibonacci Exchange Modulation

    NASA Astrophysics Data System (ADS)

    Hida, Kazuo

    2004-08-01

    Ground state properties of the S=1/2 antiferromagnetic XXZ chain with Fibonacci exchange modulation are studied using the real space renormalization group method for strong modulation. The quantum dynamical critical behavior with a new universality class is predicted in the isotropic case. Combining our results with the weak coupling renormalization group results by Vidal et al., the ground state phase diagram is obtained.

  10. Ultraviolet-Optical Space Astronomy Beyond HST Conference (Origins Conference and UV-Optical Working Group Support)

    NASA Technical Reports Server (NTRS)

    Shull, J. Michael; Morse, Jon

    2001-01-01

    This grant supported three major activities, from 1997-2001. (1) Origins Conference. The funds from this grant were used, initially, to support a Conference on "Origins", held May 19-23, 1997 at Estes Park, CO and attended by a wide range of astronomers, planetary scientists, and astrobiologists. The scientific proceedings of this meeting were published in 1998 by the Astronomical Society of the Pacific: "Origins" (1998) "Proceedings of the International Origins Conference". (2) UV-Optical Space Astronomy. Conference Additional funds provided by the NASA Office of Space Science were used to support a meeting held August 5-7, 1998 at Boulder, CO and attended by ultraviolet and optical astronomers and instrumentalists interested in a UV-O successor to the Hubble Space Telescope. The scientific proceedings of this meeting were published in 1999: "Ultraviolet-Optical Space Astronomy Beyond the Hubble Space Telescope" (1999), NASA provided funds and commissioned the UVOWG (Ultraviolet-Optical Working Group), charged with recommending a set of fundamental scientific problems and new space missions in the UV/Optical wavelength bands. The working group was chaired by J. M. Shull, and included ten other astrophysicists. Their report was published as a "White Paper" (Nov. 1999) entitled "The Emergence of the Modern Universe: Tracing the Cosmic Web" available. The results of this report were used in the NASA Strategic Planning ("Roadmap") exercise and by the NRC Astronomy/Astrophysics Decade Committee.

  11. On the validation of crystallographic symmetry and the quality of structures.

    PubMed

    Wang, Jimin

    2015-05-01

    In 2008, Zwart and colleagues observed that the fraction of the structures deposited in the PDB alleged to have "pseudosymmetry" or "special noncrystallographic symmetry" (NCS) was about 6%, and that this percentage was rising annually. A few years later, Poon and colleagues found that 2% of all the crystal structures in the PDB belonged to higher symmetry space groups than those assigned to them. Here, I report an analysis of the X-ray diffraction data deposited for this class of structures, which shows that most of the "pseudosymmetry" and "special NCS" that has been reported is in fact true crystallographic symmetry (CS). This distinction is important because the credibility of crystal structures depends heavily on quality control statistics such as Rfree that are unreliable when they are computed incorrectly, which they often are when CS is misidentified as "special NCS" or "pseudosymmetry". When mistakes of this kind are made, artificially low values of Rfree can give unjustified confidence in the accuracy of the reported structures.

  12. Purification, crystallization and preliminary crystallographic analysis of human cystathionine β-synthase

    PubMed Central

    Oyenarte, Iker; Majtan, Tomas; Ereño, June; Corral-Rodríguez, María Angeles; Kraus, Jan P.; Martínez-Cruz, Luis Alfonso

    2012-01-01

    Human cystathionine β-synthase (CBS) is a pyridoxal-5′-phosphate-dependent hemeprotein, whose catalytic activity is regulated by S-adenosylmethionine. CBS catalyzes the β-replacement reaction of homocysteine (Hcy) with serine to yield cystathionine. CBS is a key regulator of plasma levels of the thrombogenic Hcy and deficiency in CBS is the single most common cause of homocystinuria, an inherited metabolic disorder of sulfur amino acids. The properties of CBS enzymes, such as domain organization, oligomerization degree or regulatory mechanisms, are not conserved across the eukaryotes. The current body of knowledge is insufficient to understand these differences and their impact on CBS function and physiology. To overcome this deficiency, we have addressed the crystallization and preliminary crystallographic analysis of a protein construct (hCBS516–525) that contains the full-length CBS from Homo sapiens (hCBS) and just lacks amino-acid residues 516–525, which are located in a disordered loop. The human enzyme yielded crystals belonging to space group I222, with unit-cell parameters a = 124.98, b = 136.33, c = 169.83 Å and diffracting X-rays to a resolution of 3.0 Å. The crystal structure appears to contain two molecules in the asymmetric unit which presumably correspond to a dimeric form of the enzyme. PMID:23143240

  13. Preliminary crystallographic analysis of a possible transcription factor encoded by the mimivirus L544 gene

    PubMed Central

    Ciaccafava, Alexandre; Lartigue, Audrey; Mansuelle, Pascal; Jeudy, Sandra; Abergel, Chantal

    2011-01-01

    Mimivirus is the prototype of a new family (the Mimiviridae) of nucleocytoplasmic large DNA viruses (NCLDVs), which already include the Poxviridae, Iridoviridae, Phycodnaviridae and Asfarviridae. Mimivirus specifically replicates in cells from the genus Acanthamoeba. Proteomic analysis of purified mimivirus particles revealed the presence of many subunits of the DNA-directed RNA polymerase II complex. A fully functional pre-transcriptional complex appears to be loaded in the virions, allowing mimivirus to initiate transcription within the host cytoplasm immediately upon infection independently of the host nuclear apparatus. To fully understand this process, a systematic study of mimivirus proteins that are predicted (by bioinformatics) or suspected (by proteomic analysis) to be involved in transcription was initiated by cloning and expressing them in Escherichia coli in order to determine their three-dimensional structures. Here, preliminary crystallographic analysis of the recombinant L544 protein is reported. The crystals belonged to the orthorhombic space group C2221 with one monomer per asymmetric unit. A MAD data set was used for preliminary phasing using the selenium signal present in a selenomethionine-substituted protein crystal. PMID:21821896

  14. Crystallization and initial crystallographic characterization of the Corynebacterium glutamicum nitrilotriacetate monooxygenase component A

    SciTech Connect

    Kim, Kyung-Jin; Kim, Sujin; Lee, Sujin; Kang, Beom Sik; Lee, Heung-Soo; Oh, Tae-Kwang; Kim, Myung Hee

    2006-11-01

    The Corynebacterium glutamicum NTA monooxygenase component A protein, which plays the central role in NTA biodegradation, was crystallized. The initial X-ray crystallographic characterization is reported. Safety and environmental concerns have recently dictated the proper disposal of nitrilotriacetate (NTA). Biodegradation of NTA is initiated by NTA monooxygenase, which is composed of two proteins: component A and component B. The NTA monooxygenase component A protein from Corynebacterium glutamicum was crystallized using the sitting-drop vapour-diffusion method in the presence of ammonium sulfate as the precipitant. X-ray diffraction data were collected to a maximum resolution of 2.5 Å on a synchrotron beamline. The crystal belongs to the monoclinic space group C2, with unit-cell parameters a = 111.04, b = 98.51, c = 171.61 Å, β = 101.94°. The asymmetric unit consists of four molecules, corresponding to a packing density of 2.3 Å{sup 3} Da{sup −1}. The structure was solved by molecular replacement. Structure refinement is in progress.

  15. Expression, crystallization and preliminary crystallographic study of GluB from Corynebacterium glutamicum

    PubMed Central

    Liu, Qingbo; Li, Defeng; Hu, Yonglin; Wang, Da-Cheng

    2013-01-01

    GluB is a substrate-binding protein (SBP) which participates in the uptake of glutamic acid in Corynebacterium glutamicum, a Gram-positive bacterium. It is part of an ATP-binding cassette (ABC) transporter system. Together with the transmembrane proteins GluC and GluD and the cytoplasmic protein GluA, which couples the hydrolysis of ATP to the translocation of glutamate, they form a highly active glutamate-uptake system. As part of efforts to study the amino-acid metabolism, especially the metabolism of glutamic acid by C. glutamicum, a bacterium that is widely used in the industrial production of glutamic acid, the GluB protein was expressed, purified and crystallized, an X-ray diffraction data set was collected to a resolution of 1.9 Å and preliminary crystallographic analysis was performed. The crystal belonged to space group P3121 or P3221, with unit-cell parameters a = b = 82.50, c = 72.69 Å. PMID:23722846

  16. Purification and crystallographic analysis of a FAD-dependent halogenase from Streptomyces sp. JCM9888.

    PubMed

    Zhao, Yanqun; Yan, Baohua; Yang, Ting; Jiang, Jian; Wei, Heng; Zhu, Xiaofeng

    2015-08-01

    A new FAD (flavin adenine dinucleotide)-dependent halogenase HalY from Streptomyces sp. JCM9888 was reported to be involved in the regioselective halogenation of adenine. HalY is a variant B FAD-dependent halogenase that is most similar to the halogenase PltA involved in pyoluteorin biosynthesis. This study reports the overexpression and purification of HalY with an N-terminal hexahistidine tag, followed by crystallization experiments and X-ray crystallographic analysis. HalY was purified as a monomer in solution and crystallized to give X-ray diffraction to a resolution of 1.7 Å. The crystal belonged to the monoclinic space group P21, with unit-cell parameters a = 41.4, b = 113.4, c = 47.6 Å, α = γ = 90, β = 107.4°, and contained one monomer of HalY in the asymmetric unit, with a calculated Matthews coefficient of 2.3 Å(3) Da(-1) and a solvent content of 46%. The structure of the halogenase CndH was used as a search model in molecular replacement to obtain the initial model of HalY. Manual model building and structure refinement of HalY are in progress.

  17. Structure of the SARS coronavirus main proteinase as an active C{sub 2} crystallographic dimer

    SciTech Connect

    Xu, Ting; Ooi, Amy; Lee, Hooi Chen; Wilmouth, Rupert; Liu, Ding Xiang; Lescar, Julien

    2005-11-01

    An orthorhombic crystal form of the SARS CoV main proteinase diffracting to a resolution of 1.9 Å is reported. The conformation of residues in the catalytic site indicates an active enzyme. The 34 kDa main proteinase (M{sup pro}) from the severe acute respiratory syndrome coronavirus (SARS-CoV) plays an important role in the virus life cycle through the specific processing of viral polyproteins. As such, SARS-CoV M{sup pro} is a key target for the identification of specific inhibitors directed against the SARS virus. With a view to facilitating the development of such compounds, crystals were obtained of the enzyme at pH 6.5 in the orthorhombic space group P2{sub 1}2{sub 1}2 that diffract to a resolution of 1.9 Å. These crystals contain one monomer per asymmetric unit and the biologically active dimer is generated via the crystallographic twofold axis. The conformation of the catalytic site indicates that the enzyme is active in the crystalline form and thus suitable for structure-based inhibition studies.

  18. Functional gene groups are concentrated within chromosomes, among chromosomes and in the nuclear space of the human genome.

    PubMed

    Thévenin, Annelyse; Ein-Dor, Liat; Ozery-Flato, Michal; Shamir, Ron

    2014-09-01

    Genomes undergo changes in organization as a result of gene duplications, chromosomal rearrangements and local mutations, among other mechanisms. In contrast to prokaryotes, in which genes of a common function are often organized in operons and reside contiguously along the genome, most eukaryotes show much weaker clustering of genes by function, except for few concrete functional groups. We set out to check systematically if there is a relation between gene function and gene organization in the human genome. We test this question for three types of functional groups: pairs of interacting proteins, complexes and pathways. We find a significant concentration of functional groups both in terms of their distance within the same chromosome and in terms of their dispersal over several chromosomes. Moreover, using Hi-C contact map of the tendency of chromosomal segments to appear close in the 3D space of the nucleus, we show that members of the same functional group that reside on distinct chromosomes tend to co-localize in space. The result holds for all three types of functional groups that we tested. Hence, the human genome shows substantial concentration of functional groups within chromosomes and across chromosomes in space.

  19. Harmonic analysis of the Euclidean group in three-space. II

    NASA Astrophysics Data System (ADS)

    Rno, Jung Sik

    1985-09-01

    We develop the harmonic analysis for spinor functions which are defined by the matrix elements of the unitary irreducible representations of E(3) with the representation space on the translation subgroup.

  20. Crystallographic study of Glu58Ala RNase T1 x 2'-guanosine monophosphate at 1.9-A resolution.

    PubMed

    Pletinckx, J; Steyaert, J; Zegers, I; Choe, H W; Heinemann, U; Wyns, L

    1994-02-22

    Glu58 is known to participate in phosphodiester transesterification catalyzed by the enzyme RNase T1. For Glu58 RNase T1, an altered mechanism has been proposed in which His40 replaces Glu58 as the base catalyst [Steyaert, J., Hallenga, K., Wyns, L., & Stanssens, P. (1990) Biochemistry 29, 9064-9072]. Glu58Ala Rnase T1 has been cocrystallized with guanosine 2'-monophosphate (2'-GMP). The crystals are of space group P2(1), with one molecule per asymmetric unit (a = 32.44 A, b = 49.64 A, c = 26.09 A, beta = 99.17 degrees). The three-dimensional structure of the enzyme was determined to a nominal resolution of 1.9 A, yielding a crystallographic R factor of 0.178 for all X-ray data. Comparison of this structure with wild-type structures leads to the following conclusions. The minor changes apparent in the tertiary structure can be explained by either the mutation of Glu58 or by the change in the space group. In the active site, the extra space available through the mutation of Glu58 is occupied by the phosphate group (after a reorientation) and by a solvent molecule replacing a carboxylate oxygen of Glu58. This solvent molecule is a candidate for participation in the altered mechanism of this mutant enzyme. Following up on a study of conserved water sites in RNase T1 crystallized in space group P2(1)2(1)2(1) [Malin, R., Zielenkiewicz, P., & Saenger, W. (1991) J. Mol. Biol. 266, 4848-4852], we investigated the hydration structure for four different packing modes of RNase T1.(ABSTRACT TRUNCATED AT 250 WORDS)

  1. Crystallization and crystallographic studies of kallistatin

    SciTech Connect

    Lin, Fang; Zhou, Aiwu; Wei, Zhenquan

    2015-08-25

    The crystallization of human kallistatin in the relaxed conformation is reported. Kallistatin is a serine protease inhibitor (serpin) which specifically inhibits human tissue kallikrein; however, its inhibitory activity is inhibited by heparin. In order to elucidate the underlying mechanism, recombinant human kallistatin was prepared in Escherichia coli and the protein was crystallized by the sitting-drop vapour-diffusion method. X-ray diffraction data were collected to 1.9 Å resolution. The crystals were found to belong to space group P6{sub 1}, with unit-cell parameters a = 113.51, b = 113.51, c = 76.17 Å. Initial analysis indicated that the crystallized kallistatin was in a relaxed conformation, with its reactive-centre loop inserted in the central β-sheet.

  2. Group Dynamics as a Critical Component of Successful Space Exploration: Conceptual Theory and Insights from the Biosphere 2 Closure Experiment

    NASA Astrophysics Data System (ADS)

    Nelson, Mark; Allen, John P.

    As space exploration and eventually habitation achieves longer durations, successfully managing group dynamics of small, physically isolated groups will become vital. The paper summarizes important underlying research and conceptual theory and how these manifested in a well-documented example: the closure experiments of Biosphere 2. Key research breakthroughs in discerning the operation of small human groups comes from the pioneering work of W.R. Bion. He discovered two competing modalities of behavior. The first is the “task-oriented” or work group governed by shared acceptance of goals, reality-thinking in relation to time, resources and rational, and intelligent management of challenges presented. The opposing, usually unconscious, modality is what Bion called the “basic-assumption” group and alternates between three “group animal” groups: dependency/kill the leader; fight/flight and pairing. If not dealt with, these dynamics work to undermine and defeat the conscious task group’s goal achievement. The paper discusses crew training and selection, various approaches to structuring the work and hierarchy of the group, the importance of contact with a larger population through electronic communication and dealing with the “us-them” syndrome frequently observed between crew and Mission Control. The experience of the first two year closure of Biosphere 2 is drawn on in new ways to illustrate vicissitudes and management of group dynamics especially as both the inside team of biospherians and key members of Mission Control had training in working with group dynamics. Insights from that experience may help mission planning so that future groups in space cope successfully with inherent group dynamics challenges that arise.

  3. Crystallographic education in the 21st century

    PubMed Central

    Gražulis, Saulius; Sarjeant, Amy Alexis; Moeck, Peter; Stone-Sundberg, Jennifer; Snyder, Trevor J.; Kaminsky, Werner; Oliver, Allen G.; Stern, Charlotte L.; Dawe, Louise N.; Rychkov, Denis A.; Losev, Evgeniy A.; Boldyreva, Elena V.; Tanski, Joseph M.; Bernstein, Joel; Rabeh, Wael M.; Kantardjieff, Katherine A.

    2015-01-01

    There are many methods that can be used to incorporate concepts of crystallography into the learning experiences of students, whether they are in elementary school, at university or part of the public at large. It is not always critical that those who teach crystallography have immediate access to diffraction equipment to be able to introduce the concepts of symmetry, packing or molecular structure in an age- and audience-appropriate manner. Crystallography can be used as a tool for teaching general chemistry concepts as well as general research techniques without ever having a student determine a crystal structure. Thus, methods for younger students to perform crystal growth experiments of simple inorganic salts, organic compounds and even metals are presented. For settings where crystallographic instrumentation is accessible (proximally or remotely), students can be involved in all steps of the process, from crystal growth, to data collection, through structure solution and refinement, to final publication. Several approaches based on the presentations in the MS92 Microsymposium at the IUCr 23rd Congress and General Assembly are reported. The topics cover methods for introducing crystallography to undergraduate students as part of a core chemistry curriculum; a successful short-course workshop intended to bootstrap researchers who rely on crystallography for their work; and efforts to bring crystallography to secondary school children and non-science majors. In addition to these workshops, demonstrations and long-format courses, open-format crystallographic databases and three-dimensional printed models as tools that can be used to excite target audiences and inspire them to pursue a deeper understanding of crystallography are described. PMID:26664347

  4. Teaching Biochemists and Pharmacologists How to Use Crystallographic Data.

    ERIC Educational Resources Information Center

    Duax, William L.

    1988-01-01

    Describes a one-semester course designed to teach first year graduate students how to extract, interpret, evaluate, and use the information provided by an X-ray crystallographic crystal structure determination. Presents a course outline and discusses the treatment of crystal composition, crystallographic parameters, molecular geometry and…

  5. Space station needs attributes and architectural options study costing working group briefing

    NASA Technical Reports Server (NTRS)

    1983-01-01

    Individuals in the United States who understand the promise of materials processing in space and who also are senior technical personnel associated with commercial firms that process materials: (1) endorsed the concept of a space station as a desirable national asset; (2) stated that a commercial MPS research program is mandatory to extend commericalization of space for materials processing; and (3) described in general terms a national research laboratory and free flying facilities that are needed. Participants agreed that industry R&D is motivated largely by market pull rather than by technology push, that initial interest is low-g materials research; and that to farther, commercial market assurance (a salable product) is a must.

  6. Crystallographic Tool Box (CrysTBox): automated tools for transmission electron microscopists and crystallographers

    PubMed Central

    Klinger, Miloslav; Jäger, Aleš

    2015-01-01

    Three tools for an automated analysis of electron diffraction pattern and crystallographic visualization are presented. Firstly, diffractGUI determines the zone axis from selected area diffraction, convergent beam diffraction or nanodiffraction patterns and allows for indexing of individual reflections. Secondly, ringGUI identifies crystallographic planes corresponding to the depicted rings in the ring diffraction pattern and can select the sample material from a list of candidates. Both diffractGUI and ringGUI employ methods of computer vision for a fast, robust and accurate analysis. Thirdly, cellViewer is an intuitive visualization tool which is also helpful for crystallographic calculations or educational purposes. diffractGUI and cellViewer can be used together during a transmission electron microscopy session to determine the sample holder tilts required to reach a desired zone axis. All the tools offer a graphical user interface. The toolbox is distributed as a standalone application, so it can be installed on the microscope computer and launched directly from DigitalMicrograph (Gatan Inc.). PMID:26664349

  7. A summary of activities of the US/Soviet-Russian joint working group on space biology and medicine

    NASA Astrophysics Data System (ADS)

    Doarn, Charles R.; Nicogossian, Arnauld E.; Grigoriev, Anatoly I.; Tverskaya, Galina; Orlov, Oleg I.; Ilyin, Eugene A.; Souza, Kenneth A.

    2010-10-01

    The very foundation of cooperation between the United States (US) and Russia (former Soviet Union) in space exploration is a direct result of the mutual desire for scientific understanding and the creation of a collaborative mechanism—the Joint Working Group (JWG) on Space Biology and Medicine. From the dawn of the space age, it has been the quest of humankind to understand its place in the universe. While nations can and do solve problems independently, it takes nations, working together, to accomplish great things. The formation of the JWG provided an opportunity for the opening of a series of productive relationships between the superpowers, the US and the Union of Soviet Socialist Republics (USSR); and served as a justification for continued relationship for medical assistance in spaceflight, and to showcase Earth benefits from space medicine research. This relationship has been played out on an international scale with the construction and operation of the International Space Station. The fundamental reason for this successful endeavor is a direct result of the spirit and perseverance of the men and women who have worked diligently side-by-side to promote science and move our understanding of space forward. This manuscript provides a historical perspective of the JWG; how it came about; its evolution; what it accomplished; and what impact it has had and continues to have in the 21st century with regard to human spaceflight and space life sciences research. It captures the spirit of this group, which has been in continuous existence for over 40 years, and provides a never before reported summary of its activities.

  8. Group dynamics in a long-term blind endeavor on Earth: An analog for space missions (Lewis & Clark Expedition group dynamic analysis)

    NASA Astrophysics Data System (ADS)

    Allner, M.; Rygalov, V.

    2008-12-01

    suggested distinguishable mission phase model, the Lewis and Clark Expedition will be analyzed for similarities to these space findings. Factors of consideration in support of this analysis involve an understanding of the leadership qualities of Lewis and Clark (and relations established and maintained with one another), the selection and diversity of their crew, and the group dynamics that were developed and maintained so carefully during the expedition. With this knowledge and understanding one can gain enormous insights useful in the planning and preparation for future long-duration space exploratory missions with high level of autonomy, mobility, minimal primary life support supply and high dependence on material re-circulation and In-Situ Resource Utilization approach.

  9. Multi-Group Analysis of Nuclear Reactors in Three Space Dimensions

    DTIC Science & Technology

    1960-04-20

    conditions. For each energy group, g, the program computes 0 , the neutron flux , by a numerical approximation to the age-diffusion equation. When 0...program computes • , the neutron flux , by a numerical approximation to the age-diffusion equation. When (p has been calculated for all groups, the...average flux for each of the different composition regions of the mesh for each group, and e. The number of fissions per source neutron (f), and the

  10. Structure of delta-Bi{sub 2}O{sub 3} from density functional theory: A systematic crystallographic analysis

    SciTech Connect

    Aidhy, Dilpuneet S.; Sinnott, Susan B.; Wachsman, Eric D.; Phillpot, Simon R.; Nino, Juan C.

    2009-05-15

    A systematic crystallographic analysis of the <110> and <111> vacancy-ordered structure of cubic delta-Bi{sub 2}O{sub 3} obtained from electronic-structure calculations is presented. The ordering of vacancies leads to a doubling of the unit-cell that results in a 2x2x2 fluorite super-structure, with an associated reduction in its space group symmetry from Fm3-barm to Fm3-bar. The Bi atoms present inside the <111> vacancy-ordered oxygen sublattice have equal Bi-O bond lengths, whereas, those present inside the <110> vacancy-ordered oxygen sublattice have three different pairs of Bi-O bond lengths. The specific ionic displacements and electronic charge configurations also depend on the nature of vacancy ordering in the oxygen sub-lattice. - Graphical abstract: 1/8 of a 2x2x2 delta-Bi{sub 2}O{sub 3} superstructure having Fm3-bar space group. Every oxygen (black) has three possible positions, only one of which is filled either by O1 (red) or O{sub 2} (blue).

  11. Cloning, purification, crystallization and preliminary crystallographic analysis of a penicillin-binding protein homologue from Pyrococcus abyssi

    SciTech Connect

    Delfosse, Vanessa; Hugonnet, Jean-Emmanuel; Sougakoff, Wladimir; Mayer, Claudine

    2005-11-01

    The crystallization of a hypothetical penicillin-binding protein from the archaeon P. abyssi in space group C2 by hanging-drop vapour diffusion is reported. The genome of the hyperthermophilic archaeon Pyrococcus abyssi contains a gene (pab0087) encoding a penicillin-binding protein (PBP) homologue. This sequence consists of 447 residues and shows significant sequence similarity to low-molecular-weight PBPs and class C β-lactamases. The Pab0087 protein was overexpressed, purified and crystallized. Diffraction data from two different crystal forms were collected to 2.7 and 2.0 Å resolution. Both crystals belong to space group C2, with unit-cell parameters a = 160.59, b = 135.74, c = 113.02 Å, β = 117.36° and a = 166.97, b = 131.25, c = 189.39 Å, β = 113.81°, respectively. The asymmetric unit contains four and eight molecules, respectively, with fourfold non-crystallographic symmetry.

  12. Evaluating a Safe Space Training for School Counselors and Trainees Using a Randomized Control Group Design

    ERIC Educational Resources Information Center

    Byrd, Rebekah; Hays, Danica G.

    2014-01-01

    School counselors need to advocate and act as an ally for all students. Safe Space, a training designed to facilitate competency for working with and serving LGBTQ youth (i.e., LGBTQ competency), has received increased attention in the field of school counseling. However, limited empirical support exists for training interventions such as Safe…

  13. Generation of crystallographic packing candidates with fixed helical symmetry and axial advance: Application to PI-2 polyimide

    SciTech Connect

    Waller, J.M.; Eby, R.K.

    1995-12-31

    A normal coordinate approach was used to generate crystallographic packing candidates of a multitorsional polyimide synthesized from 3,3`,4,4`-benzophenonetetracarboxylic acid (BTDA) and 2,2-dimethyl-1,3-(4-aminophenoxy) propane (DMDA) (PI-2). Candidates were obtained under conditions of fixed axial advance of 24.6 {Angstrom} per monomer, and imposed 2/1 helical or 1/0 translational symmetry, consistent with the observed WAXD meridional layer line spacing. The ability of combinatorially generated torsional states to adopt the desired geometry was examined. Necessary corrections to the conformational parameter equations have been made. The procedure described allowed crystallographic conformations satisfying explicit geometric and MM3 intramolecular energy criteria to be generated for a linear multitorsional polyimide prior to the application of crystallographic screening or refinement procedures. 20 refs., 7 figs., 1 tab.

  14. Dynamic response of a laterally loaded fixed-head pile group in a transversely isotropic multilayered half-space

    NASA Astrophysics Data System (ADS)

    Ai, Zhi Yong; Li, Zhi Xiong; Wang, Li Hua

    2016-12-01

    The time-harmonic response of a laterally loaded fixed-head pile group embedded in a transversely isotropic multilayered half-space is investigated using a finite element and indirect boundary element coupling method. The piles are solved by the finite element method (FEM), while the soil can be modeled by the indirect boundary element method (BEM) with the aid of the fundamental solution for a transversely isotropic multilayered half-space in a cylindrical coordinate system. The governing equation of the pile-soil-pile dynamic interaction is established by applying the FEM-BEM coupling method. Numerical examples are carried out to validate the presented theory and to investigate influences of the soil's anisotropy and layering on the dynamic response of pile groups.

  15. Working group report on advanced high-voltage high-power and energy-storage space systems

    NASA Technical Reports Server (NTRS)

    Cohen, H. A.; Cooke, D. L.; Evans, R. W.; Hastings, D.; Jongeward, G.; Laframboise, J. G.; Mahaffey, D.; Mcintyre, B.; Pfizer, K. A.; Purvis, C.

    1986-01-01

    Space systems in the future will probably include high-voltage, high-power energy-storage and -production systems. Two such technologies are high-voltage ac and dc systems and high-power electrodynamic tethers. The working group identified several plasma interaction phenomena that will occur in the operation of these power systems. The working group felt that building an understanding of these critical interaction issues meant that several gaps in our knowledge had to be filled, and that certain aspects of dc power systems have become fairly well understood. Examples of these current collection are in quiescent plasmas and snap over effects. However, high-voltage dc and almost all ac phenomena are, at best, inadequately understood. In addition, there is major uncertainty in the knowledge of coupling between plasmas and large scale current flows in space plasmas. These gaps in the knowledge are addressed.

  16. Creating a Space for Acknowledgment and Generativity in Reflective Group Supervision.

    PubMed

    Paré, David

    2016-06-01

    Small group supervision is a powerful venue for generative conversations because of the multiplicity of perspectives available and the potential for an appreciative audience to a practitioner's work. At the same time, the well-intentioned reflections by a few practitioners in a room can inadvertently duplicate normative discourses that circulate in the wider culture and the profession. This article explores the use of narrative practices for benefiting from the advantages of group supervision while mindful of the vulnerability that comes with sharing one's work among colleagues. The reflective group supervision processes described were modified from the work of Tom Andersen and Michael White to provide a venue that encourages the creative multiplicity of group conversation while discouraging unhelpful discourses which constrain generative conversation.

  17. A Quantile Domain Perspective on the Relationships between Optimal Grouping, Spacing and Stratification Problems.

    DTIC Science & Technology

    1982-06-01

    these results a quantile domain analog of a theorem due to Adatia and Chan (1981, Scand. Actuar . J., 193-202) on the equi- valence of optimal grouping...10 REFERENCES Adatia, A. and Chan, L. K. (1981). Relations between stratified, grouped and selected order statistics samples. Scand. Actuar . J., 193...these results a quantile domain analog of a theorem due to Adatia and Chan (1981, Scand. Actuar . J., DD I .o 1473 EDIo, TION O1 1 ov $is OSOLEE S/N

  18. Creating Social Spaces to Tackle AIDS-Related Stigma: Reviewing the Role of Church Groups in Sub-Saharan Africa

    PubMed Central

    Skovdal, M.; Gibbs, A.

    2012-01-01

    An expanding body of literature explores the role of African church groups in facilitating or hindering the support of people living with AIDS and challenging or contributing to HIV/AIDS-related stigma. Treating church groups as social spaces in which HIV/AIDS-related stigma may potentially be challenged, we systematically review this literature, identifying five themes that highlight the complex and contradictory role of the church as a potential agent of health-enhancing social change. In many ways the church perpetuates HIV/AIDS-related stigma through (i) moralistic attitudes and (ii) its reinforcement of conservative gender ideologies. However some churches have managed move towards action that makes a more positive contribution to HIV/AIDS management through (iii) promoting various forms of social control for HIV prevention, (iv) contributing to the care and support of the AIDS-affected and (v) providing social spaces for challenging stigmatising ideas and practices. We conclude that church groups, including church leadership, can play a key role in facilitating or hindering the creation of supportive social spaces to challenge stigma. Much work remains to be done in developing deeper understandings of the multi-layered factors that enable some churches, but not others, to respond effectively to HIV/AIDS. PMID:20668927

  19. Cryoannealing-induced space-group transition of crystals of the carbonic anhydrase psCA3.

    PubMed

    Pinard, Melissa A; Kurian, Justin J; Aggarwal, Mayank; Agbandje-McKenna, Mavis; McKenna, Robert

    2016-07-01

    Cryoannealing has been demonstrated to improve the diffraction quality and resolution of crystals of the β-carbonic anhydrase psCA3 concomitant with a change in space group. After initial flash-cooling in a liquid-nitrogen cryostream an X-ray diffraction data set from a psCA3 crystal was indexed in space group P21212 and was scaled to 2.6 Å resolution, but subsequent cryoannealing studies revealed induced protein rearrangements in the crystal contacts, which transformed the space group to I222, with a corresponding improvement of 0.7 Å in resolution. Although the change in diffraction resolution was significant, only minor changes in the psCA3 structure, which retained its catalytic `open' conformation, were observed. These findings demonstrate that cryoannealing can be successfully utilized to induce higher diffraction-quality crystals while maintaining enzymatically relevant conformations and may be useful as an experimental tool for structural studies of other enzymes where the initial diffraction quality is poor.

  20. Crystallographic texture analysis of archaeological metals: interpretation of manufacturing techniques

    NASA Astrophysics Data System (ADS)

    Artioli, G.

    2007-12-01

    Neutron probes and high energy X-rays are sources of primary importance for the non-invasive characterization of materials related to cultural heritage. Their employment in the characterization of archaeological metal objects, combined with the recent instrumental and computational developments in the field of crystallographic texture analysis (CTA) from diffraction data proves to be a powerful tool for the interpretation of ancient metal working techniques. Diffraction based CTA, when performed using penetrating probes and adequate detector coverage of reciprocal space, for example using large detector arrays and/or ToF mode, allows simultaneous identification and quantification of crystalline phases, besides the microstructural and textural characterization of the object, and it can be effectively used as a totally non-invasive tool for metallographic analysis. Furthermore, the chemical composition of the object may also be obtained by the simultaneous detection of prompt gamma rays induced by neutron activation, or by the fluorescence signal from high energy X-rays, in order to obtain a large amount of complementary information in a single experiment. The specific application of neutron CTA to the characterization of the manufacturing processes of prehistoric copper axes is discussed in detail.

  1. CRYSTMET -- The NRCC Metals Crystallographic Data File

    SciTech Connect

    Wood, G.H.; Rodgers, J.R.; Gough, S.R.; Villars, P.

    1996-05-01

    CRYSTMET is a computer-readable database of critically evaluated crystallographic data for metals accompanied by pertinent chemical, physical and bibliographic information. It currently contains about 60,000 entries and covers the literature exhaustively from 1913. Scientific editing of the abstracted entries, consisting of numerous automated and manual checks, is done to ensure consistency with related, previously published studies, to assign structure types where necessary and to help guarantee the accuracy of the data and related information. Analyses of the entries and their distribution across key journals as a function of time show interesting trends in the complexity of the compounds studied as well as in the elements they contain. Two applications of CRYSTMET are the identification of unknowns and the prediction of properties of materials. CRYSTMET is available either online or via license of a private copy from the Canadian Scientific Numeric Database Service (CAN/SND). The indexed online search and analysis system is easy and economical to use yet fast and powerful. Development of a new system is under way combining the capabilities of ORACLE with the flexibility of a modern interface based on the Netscape browsing tool.

  2. Crystallographic and magnetic structure of the perovskite-type compound BaFeO2.5: unrivaled complexity in oxygen vacancy ordering.

    PubMed

    Clemens, Oliver; Gröting, Melanie; Witte, Ralf; Perez-Mato, J Manuel; Loho, Christoph; Berry, Frank J; Kruk, Robert; Knight, Kevin S; Wright, Adrian J; Hahn, Horst; Slater, Peter R

    2014-06-16

    We report here on the characterization of the vacancy-ordered perovskite-type structure of BaFeO2.5 by means of combined Rietveld analysis of powder X-ray and neutron diffraction data. The compound crystallizes in the monoclinic space group P2(1)/c [a = 6.9753(1) Å, b = 11.7281(2) Å, c = 23.4507(4) Å, β = 98.813(1)°, and Z = 28] containing seven crystallographically different iron atoms. The coordination scheme is determined to be Ba7(FeO4/2)1(FeO3/2O1/1)3(FeO5/2)2(FeO6/2)1 = Ba7Fe([6])1Fe([5])2Fe([4])4O17.5 and is in agreement with the (57)Fe Mössbauer spectra and density functional theory based calculations. To our knowledge, the structure of BaFeO2.5 is the most complicated perovskite-type superstructure reported so far (largest primitive cell, number of ABX2.5 units per unit cell, and number of different crystallographic sites). The magnetic structure was determined from the powder neutron diffraction data and can be understood in terms of "G-type" antiferromagnetic ordering between connected iron-containing polyhedra, in agreement with field-sweep and zero-field-cooled/field-cooled measurements.

  3. Finding a Space for Professional Development: Creating Thirdspace through After-School Writing Groups

    ERIC Educational Resources Information Center

    Brooke, Robert; Coyle, Deborah; Walden, Anne; Healey, Conniem; Larson, Kim; Laughridge, Virginia; Ridder, Kim; Williams, Molly; Williams, Shawn

    2005-01-01

    This article describes a teacher study group focusing on After School Writing Circles for elementary students as a site of Thirdspace professional development. Borrowing the concept of Thirdspace from postmodern geographer Edward Soja, the authors argue that professional development works best when teachers engage in the dual work of imagining and…

  4. Unsteady Reynolds averaged Navier-Stokes simulation of the post-critical flow around a closely spaced group of silos

    NASA Astrophysics Data System (ADS)

    Hillewaere, J.; Dooms, D.; Van Quekelberghe, B.; Degroote, J.; Vierendeels, J.; De Roeck, G.; Lombaert, G.; Degrande, G.

    2012-04-01

    During a storm in October 2002, wind induced ovalling vibrations were observed on several empty silos of a closely spaced group (pitch-to-diameter ratio of 1.05) consisting of 8 by 5 silos in the port of Antwerp (Belgium). Numerical simulations of the turbulent wind flow are performed to clarify the occurrence of the observed ovalling vibrations near the lee side corner of the group by studying the dynamic wind pressures on the silo surfaces and linking to the dynamic properties of the silo structures. As the orientation of the group largely affects the pressure distribution around the cylinders of the group, the influence of the angle of incidence of the wind flow on these ovalling vibrations is examined while other parameters, such as spacing ratio and Reynolds number are unchanged. To achieve results within a reasonable computation time, 2D unsteady Reynolds averaged Navier-Stokes (URANS) equations using Menter's shear stress transport turbulence model were performed. In order to elucidate the influence of the applied turbulence model and to qualitatively validate the spatial and temporal discretization of the 2D highly turbulent post-critical (Re=1.24×107) flow simulations for the silo group, single cylinder simulations were used. The geometric resemblance of the group arrangement with rectangular cylinders on the one hand and of the interstitial spaces with tube arrays (e.g. heat exchangers) on the other hand is used to qualitatively compare the observed flow phenomena. The simulations show that the silo group can be treated neither as a tube array nor as a solid bluff body. Subsequent linking of dynamic wind pressures to dynamic properties of the silo structures reveals strong narrow band frequency peaks in the turbulent pressure coefficient spectra of the silos near the lee side corners of the group that match the structural natural frequencies of the third and fourth ovalling mode shape of the silos. This match indicates a forced, resonant response which

  5. Correlation between crystallographic orientation and surface faceting in UO2

    NASA Astrophysics Data System (ADS)

    Miao, Yinbin; Mo, Kun; Yao, Tiankai; Lian, Jie; Fortner, Jeffrey; Jamison, Laura; Xu, Ruqing; Yacout, Abdellatif M.

    2016-09-01

    Here coordinated experimental efforts to quantitatively correlate crystallographic orientation and surface faceting features in UO2 are reported upon. A sintered polycrystalline UO2 sample was thermally etched to induce the formation of surface faceting features. Synchrotron Laue microdiffraction was used to obtain a precise crystallographic orientation map for the UO2 surface grains. Scanning electron microscopy (SEM) was utilized to collect the detailed information on the surface morphology of the sample. The surface faceting features were found to be highly dependent on the crystallographic orientation. In most cases, Triple-plane structures containing one {100} plane and two {111} planes were found to dominate the surface of UO2. The orientation-faceting relationship established in this study revealed a practical and efficient method of determining crystallographic orientation based on the surface features captured by SEM images.

  6. Crystallographic Description for Nanoparticle Asemblies - Application to Cadmium Selenide Clusters

    DTIC Science & Technology

    2001-01-01

    Application to Cadmium Selenide Clusters DISTRIBUTION: Approved for public release, distribution unlimited This paper is part of the following report...Proc. Vol. 635 © 2001 Materials Research Society Crystallographic Description for Nanoparticle Asemblies - Application to Cadmium Selenide Clusters. A

  7. Development and evaluation of a set of group delay standards. [deep space tracking station calibration

    NASA Technical Reports Server (NTRS)

    Otoshi, T. Y.; Beatty, R. W.

    1976-01-01

    A set of cable assemblies serving as group delay standards having nominal delays of 15, 30, and 60 nsec are described. Various types of measurements were performed on the cable standards, including impedance, microwave phase shift, RF pulse burst delay, modulation pulsed delay, and envelope phase shift measurements. The results of these tests are given, and various sources of error are discussed, in particular, dispersion and internal reflections.

  8. Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations

    NASA Astrophysics Data System (ADS)

    Nakatani, Naoki; Guo, Sheng

    2017-03-01

    This paper describes an interface between the density matrix renormalization group (DMRG) method and the complete active-space self-consistent field (CASSCF) method and its analytical gradient, as well as an extension to the second-order perturbation theory (CASPT2) method. This interfacing allows large active-space multi-reference computations to be easily performed. The interface and its extension are both implemented in terms of reduced density matrices (RDMs) which can be efficiently computed via the DMRG sweep algorithm. We also present benchmark results showing that, in practice, the DMRG-CASSCF calculations scale with active-space size in a polynomial manner in the case of quasi-1D systems. Geometry optimization of a binuclear iron-sulfur cluster using the DMRG-CASSCF analytical gradient is demonstrated, indicating that the inclusion of the valence p-orbitals of sulfur and double-shell d-orbitals of iron lead to non-negligible changes in the geometry compared to the results of small active-space calculations. With the exception of the selection of M values, many computational settings in these practical DMRG calculations have been tuned and black-boxed in our interface, and so the resulting DMRG-CASSCF and DMRG-CASPT2 calculations are now available to novice users as a common tool to compute strongly correlated electronic wavefunctions.

  9. Group dynamics during the EXEMSI isolation study. Experimental Campaign for the European Manned Space Infrastructure.

    PubMed

    Cazes, C; Rosnet, E; Bachelard, C; Le Scanff, C; Rivolier, J

    1996-01-01

    The objectives of this study were to investigate the social behavior, interrelations, cohesion, efficiency and team formation of the crew during 60 days of isolation and confinement, to make a critical comparison of a variety of test methods used for this purpose and to formulate recommendations for their applications in selection, training and support for future studies of this kind. The study consisted of three phases: (1) the pre-isolation period, in which initial individual and group assessment were made to understand the motivation, characteristics, and styles of the crew members, the state of the crew, and to make a prognosis for the behavior of the group and its members, (2) the isolation period, with tests and observations to follow and analyze behavior and group dynamics of the crew, and to detect manifestations of stress, and (3) the post-isolation period with final assessment and debriefing. During these three periods individual and group tests were carried out. Direct methods, questionnaires and tests, as well as indirect methods, observations of behavior, were used. These had cognitive, affective-emotional and social components; they were quantitative, qualitative or a combination. Before isolation the crew members expressed strong confidence in the team and in their own personal capability. The leadership of the Commander seemed uncontested. Crew functioning during this period was conflict-free, but was structured in a rather rigid and defensive way (isolation of affects, denial of anxiety). Apparently, the members strongly needed to present a good image image of themselves. The relatively short period of the experiment, and the absence of real risk suggested that the crew would be able to maintain their cohesion, but in a real spaceflight situation this behavior could be inadequate and even dangerous. The pre-isolation prognosis for crew behavior during isolation was validated to a large extent. During isolation there were no clear manifestations of

  10. Preliminary crystallographic analysis of the ankyrin-repeat domain of Arabidopsis thaliana AKT1: identification of the domain boundaries for protein crystallization

    PubMed Central

    Chaves-Sanjuán, Antonio; Sánchez-Barrena, María José; González-Rubio, Juana María; Albert, Armando

    2014-01-01

    The Arabidopsis thaliana K+ transporter 1 (AKT1) participates in the maintenance of an adequate cell potassium (K+) concentration. The CBL-interacting protein kinase 23 (CIPK23) activates AKT1 for K+ uptake under low-K+ conditions. This process is mediated by the interaction between the cytosolic ankyrin-repeat (AR) domain of AKT1 and the kinase domain of CIPK23. However, the precise boundaries of the AR domain and the residues responsible for the interaction are still unknown. Here, the optimization procedure to obtain an AR domain construct suitable for crystallization and the preliminary crystallographic analysis of the obtained crystals are reported. The crystals belonged to space group P21212, with unit-cell parameters a = 34.83, b = 65.89, c = 85.44 Å, and diffracted to 1.98 Å resolution. PMID:24699751

  11. Preliminary crystallographic analysis of the ankyrin-repeat domain of Arabidopsis thaliana AKT1: identification of the domain boundaries for protein crystallization.

    PubMed

    Chaves-Sanjuán, Antonio; Sánchez-Barrena, María José; González-Rubio, Juana María; Albert, Armando

    2014-04-01

    The Arabidopsis thaliana K(+) transporter 1 (AKT1) participates in the maintenance of an adequate cell potassium (K(+)) concentration. The CBL-interacting protein kinase 23 (CIPK23) activates AKT1 for K(+) uptake under low-K(+) conditions. This process is mediated by the interaction between the cytosolic ankyrin-repeat (AR) domain of AKT1 and the kinase domain of CIPK23. However, the precise boundaries of the AR domain and the residues responsible for the interaction are still unknown. Here, the optimization procedure to obtain an AR domain construct suitable for crystallization and the preliminary crystallographic analysis of the obtained crystals are reported. The crystals belonged to space group P21212, with unit-cell parameters a = 34.83, b = 65.89, c = 85.44 Å, and diffracted to 1.98 Å resolution.

  12. Crystallization and preliminary crystallographic studies of PotA, a membrane-associated ATPase of the spermidine-preferential uptake system in Thermotoga maritima

    PubMed Central

    Sugiyama, Shigeru; Kashiwagi, Keiko; Kakinouchi, Keisuke; Tomitori, Hideyuki; Kanai, Ken; Murata, Michio; Adachi, Hiroaki; Matsumura, Hiroyoshi; Takano, Kazufumi; Murakami, Satoshi; Inoue, Tsuyoshi; Mori, Yusuke; Igarashi, Kazuei

    2014-01-01

    A membrane-associated ATPase, PotA, is a component of the spermidine-preferential uptake system in prokaryotes that plays an important role in normal cell growth by regulating the cellular polyamine concentration. No three-dimensional structures of membrane-associated ATPases in polyamine-uptake systems have been determined to date. Here, the crystallization and preliminary X-ray diffraction analysis of PotA from Thermotoga maritima are reported. Diffraction data were collected and processed to 2.7 Å resolution from both native and selenomethionine-labelled crystals. Preliminary crystallographic analysis revealed that the crystals belonged to the hexagonal space group P3112 (or P3212), with unit-cell parameters a = b = 88.9, c = 221.2 Å, α = 90, β = 90, γ = 120°, indicating that a dimer was present in the asymmetric unit. PMID:24915082

  13. High-level Expression Purification Crystallization and Preliminary X-ray Crystallographic Studies of the Receptor Binding Domain of botulinum neurotoxin Serotype D

    SciTech Connect

    Y Zhang; X Gao; G Buchko; H Robinson; S Varnum

    2011-12-31

    Botulinum neurotoxins (BoNTs) are highly toxic proteins for humans and animals that are responsible for the deadly neuroparalytic disease botulism. Here, details of the expression and purification of the receptor-binding domain (HCR) of BoNT/D in Escherichia coli are presented. Using a codon-optimized cDNA, BoNT/D{_}HCR was expressed at a high level (150-200 mg per litre of culture) in the soluble fraction. Following a three-step purification protocol, very pure (>98%) BoNT/D{_}HCR was obtained. The recombinant BoNT/D{_}HCR was crystallized and the crystals diffracted to 1.65 {angstrom} resolution. The crystals belonged to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 60.8, b = 89.7, c = 93.9 {angstrom}. Preliminary crystallographic data analysis revealed the presence of one molecule in the asymmetric unit.

  14. High-level expression, purification, crystallization and preliminary X-ray crystallographic studies of the receptor-binding domain of botulinum neurotoxin serotype D

    SciTech Connect

    Zhang, Y.; Robinson, H.; Gao, X.; Qin, L.; Buchko, G. W.; Varnum, S. M.

    2010-12-01

    Botulinum neurotoxins (BoNTs) are highly toxic proteins for humans and animals that are responsible for the deadly neuroparalytic disease botulism. Here, details of the expression and purification of the receptor-binding domain (HCR) of BoNT/D in Escherichia coli are presented. Using a codon-optimized cDNA, BoNT/D{_}HCR was expressed at a high level (150-200 mg per litre of culture) in the soluble fraction. Following a three-step purification protocol, very pure (>98%) BoNT/D{_}HCR was obtained. The recombinant BoNT/D{_}HCR was crystallized and the crystals diffracted to 1.65 {angstrom} resolution. The crystals belonged to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 60.8, b = 89.7, c = 93.9 {angstrom}. Preliminary crystallographic data analysis revealed the presence of one molecule in the asymmetric unit.

  15. Crystallization and preliminary X-ray crystallographic studies of a psychrophilic subtilisin-like protease Apa1 from Antarctic Pseudoalteromonas sp. strain AS-11.

    PubMed

    Dong, Danghong; Ihara, Tokuo; Motoshima, Hiroyuki; Watanabe, Keiichi

    2005-03-01

    The psychrophilic alkaline serine protease Apa1 secreted by the Antarctic psychrotroph Pseudoalteromonas sp. strain AS-11 consists of a subtilisin-like region (293 residues) and an additional insert region (148 residues) that does not show a sequence homology to any proteins in the RCSB Protein Data Bank. Apa1 inhibited with phenylmethanesulfonyl fluoride has been crystallized and X-ray diffraction data have been collected to 1.78 A resolution. The crystals belong to space group C2, with unit-cell parameters a = 122.94, b = 138.48, c = 64.77 A, alpha = gamma = 90, beta = 97.5 degrees. A molecular-replacement solution has been found using the structure of the mesophilic counterpart subtilisin DY with 38% sequence identity to the catalytic domain of Apa1 as a search model. This is the first crystallographic study of a cold-adapted subtilisin-like protease.

  16. Crystallization and preliminary X-ray crystallographic studies of the outer membrane cytochrome OmcA from Shewanella oneidensis MR-1

    SciTech Connect

    Tomanicek, S.J.; Johs, A.; Sawhney, M.S.; Shi, L.; Liang, L.

    2012-05-24

    The outer membrane cytochrome OmcA functions as a terminal metal reductase in the dissimilatory metal-reducing bacterium Shewanella oneidensis MR-1. The ten-heme centers shuttle electrons from the transmembrane donor complex to extracellular electron acceptors. Here, the crystallization and preliminary crystallographic analysis of OmcA are reported. Crystals of OmcA were grown by the sitting-drop vapor-diffusion method using PEG 20 000 as a precipitant. The OmcA crystals belonged to space group P2{sub 1}, with unit-cell parameters a = 93.0, b = 246.0, c = 136.6 {angstrom}, = 90, {beta} = 97.8, {gamma} = 90{sup o}. X-ray diffraction data were collected to a maximum resolution of 3.25 {angstrom}.

  17. Crystallization and preliminary X-ray crystallographic studies of the outer membrane cytochrome OmcA from Shewanella oneidensis MR-1

    SciTech Connect

    Tomanicek, S. J.; Johs, Alexander; Sawhney, M. S.; Shi, Liang; Liang, L.

    2012-01-01

    The outer membrane cytochrome OmcA functions as a terminal metal reductase in the dissimilatory metal-reducing bacterium Shewanella oneidensis MR-1. The ten-heme centers shuttle electrons from the transmembrane donor complex to extracellular electron acceptors. Here, the crystallization and preliminary crystallographic analysis of OmcA are reported. Crystals of OmcA were grown by the sitting-drop vapor-diffusion method using PEG 20 000 as a precipitant. The OmcA crystals belonged to space group P21, with unit-cell parameters a = 93.0, b = 246.0, c = 136.6 A ° , * = 90, * = 97.8, * = 90*. X-ray diffraction data were collected to a maximum resolution of 3.25 A ° .

  18. Spectroscopic, crystallographic, and docking studies of 3,4-dimethyl- N-((thiophen-2-yl)methylene)isoxazol-5-amine Schiff base

    NASA Astrophysics Data System (ADS)

    Kumar, Ch. Vijay; Kumar, M. Pradeep; Tejaswi, S.; Shivaraj

    2014-12-01

    A novel 3,4-dimethyl- N-((thiophen-2-yl)methylene)isoxazol-5-amine ( DMTMIA) Schiff base has been synthesized by condensation of 3,4-dimethyl-5-amine isoxazole with thiophene-2-carboxaldehyde and characterized by using elemental analysis, 1H NMR, 13C NMR, Mass, IR and UV-Visible spectroscopic techniques. The structure of DMTMIA has also been determined crystallographically. It crystallizes in the orthorhombic crystal system with Pbca space group. The unit cell dimensions of the Schiff base are a = 11.326(4), b = 12.198(4), c = 14.954(5) Å. The Schiff base was designed and energy minimization was carried out with the help of HyperChem software and subsequently structure activity study was employed to investigate the ability to stabilize DNA-Topoisomerase I. Docking results revealed that the Schiff base involved in van der Waals interactions.

  19. Production, crystallization and preliminary crystallographic analysis of Allochromatium vinosum thiosulfate dehydrogenase TsdA, an unusual acidophilic c-type cytochrome

    PubMed Central

    Brito, José A.; Gutierres, André; Denkmann, Kevin; Dahl, Christiane; Archer, Margarida

    2014-01-01

    The ability to perform the very simple oxidation of two molecules of thiosulfate to tetrathionate is widespread among prokaryotes. Despite the prevalent occurrence of tetrathionate formation and its well documented significance within the sulfur cycle, little is known about the enzymes that catalyze the oxidative condensation of two thiosulfate anions. To fill this gap, the thiosulfate dehydrogenase (TsdA) enzyme from the purple sulfur bacterium Allochromatium vinosum was recombinantly expressed in Escherichia coli, purified and crystallized, and a crystallographic data set was collected. The crystals belonged to the monoclinic space group C2, with unit-cell parameters a = 79.2, b = 69.9, c = 57.9 Å, β = 129.3°, contained one monomer per asymmetric unit and diffracted to a resolution of 1.98 Å. PMID:25286955

  20. Building a research group of Space Physics at UAHuntsville -- the impact of an NSF career award

    NASA Astrophysics Data System (ADS)

    Li, G.

    2011-12-01

    G. Li (1,2) (1) Department of Physics, University of Alabama in Huntsville Huntsville, AL, 35899 (2) CSPAR, University of Alabama in Huntsville Huntsville, AL, 35899 The author joined the faculty of the department of Physics at University of Alabama in Huntsville in August 2008. He was awarded the NSF Career award ATM-0847719 in 2009. To date, the Career award has provided partial supports to one postdoc, two graduate students and three undergraduate students for a variety of periods. Three publications came out as a result of the award (one of which is first authored by one undergraduate). Another two publications are in preparation. The award also helped the PI to be further recognized by the field of space plasma physics and cosmic ray physics. For example, in July 2009, the PI was awarded the Young Scientist Medal by the International Union of Pure and Applied Physics (IUPAP); in April 2010, the PI won an Oak Ridge Associated Universities (ORAU) 2010 Ralph E. Powe Junior Faculty Enhancement Award. In short, the NSF CAREER has helped the PI to start his career at a level without which, will be impossible.

  1. Real-space renormalization group for spectral properties of hierarchical networks

    NASA Astrophysics Data System (ADS)

    Boettcher, Stefan; Li, Shanshan

    2015-10-01

    We derive the determinant of the Laplacian for the Hanoi networks and use it to determine their number of spanning trees (or graph complexity) asymptotically. While spanning trees generally proliferate with increasing average degree, the results show that modifications within the basic patterns of design of these hierarchical networks can lead to significant variations in their complexity. To this end, we develop renormalization group methods to obtain recursion equations from which many spectral properties can be obtained. This provides the basis for future applications to explore the physics of several dynamic processes.

  2. Software and Space: Investigating How a Cosmology Research Group Enacts Infrastructure by Producing Software

    NASA Astrophysics Data System (ADS)

    Paine, Drew

    Software is a pervasive element of twenty-first century life and an integral element of scientific research. Research in Computer Supported Cooperative Work (CSCW) in recent decades investigates how distributed, collaborative scientific projects take place across different geographical and temporal scales through the enactment of research infrastructures. This dissertation expands upon existing CSCW research with a qualitative, episodic study of a group of cosmologists who are themselves enacting and working among multiple research infrastructures by producing data analysis software as part of a multinational radio telescope project. I describe this cosmology group's software production practices to explain how software is a material for expressing their scientific method. Software operationalizes and encapsulates their cosmology theory, a model of the telescope, observation data, and ongoing analysis decisions. I demonstrate how by using plots (visualizations of observation data, their software, and the physical telescope) they engage in rigorous and thoughtful testing and analysis of infrastructural components in their work. Doing this data-intensive scientific work requires that they collectively develop a deep understanding of multiple infrastructures to isolate and remove flaws in their data and do a high-precision scientific analysis, interrogating the many embedded relations among conventions of practice that make up their work. My dissertation offers a novel perspective on the production, use, and work of software in science that emphasizes that software in scientific research is not some static product to simply be sustained but a perpetually mutable expression of method to be iterated upon and improved through unfolding research work.

  3. Inter-Agency Consultative Group for Space Science (IACG): Handbook of Missions and Payloads

    NASA Technical Reports Server (NTRS)

    1994-01-01

    The ACE spacecraft design is based on the Charge Composition Explorer (CCE) built by Johns Hopkins University (JHU) and the Applied Physics Lab (APL) for the AMPTE program. ACE is designed as a spinning spacecraft with its spin axis aligned to the Earth-Sun axis. The ACE launch weight will be approx. 633 kg, including 105 kg of scientific instruments and 184 kg of propellant. Using a Delta-class expendable launch vehicle, ACE will be launched into an L1 libration point (240 R(sub e)) orbit. Telemetry will be 6.7 kbps average, using tape recorder storage with daily readout to DSN. The experiment power requirement is approximately 76 W nominal and 96 W peak. The prime objective of the ACE mission is: (1) to determine accurate elemental and isotropic abundances including solar matter, local interstellar matter and local galactic matter; (2) to study the origin of elements and evolutionary processing in galactic nucleosynthesis, galactic evolution, origin and evolution of the solar system; (3) to study coronal formation and solar-wind acceleration processes; and (4) to study particle acceleration and transport, including coronal shock acceleration, stochastic flare acceleration, interplanetary shock acceleration, and interstellar acceleration and propagation. To accomplish this objective, ACE will perform comprehensive and coordinated determinations of the elemental and isotopic composition of energetic nuclei accelerated on the Sun, in interplanetary space, and from galactic sources. These observations will span five decades in energy, from solar wind to galactic cosmic ray energies, and will cover the element range from H-1 to Zr-40. Comparison of these samples of matter will be used to study the origin and subsequent evolution of both solar system and galactic material by isolating the effects of fundamental processes that include nucleosynthesis, charged and neutral particle separation, bulk plasma acceleration, and the acceleration of suprathermal and high

  4. Behavioral and biological effects of autonomous versus scheduled mission management in simulated space-dwelling groups

    NASA Astrophysics Data System (ADS)

    Roma, Peter G.; Hursh, Steven R.; Hienz, Robert D.; Emurian, Henry H.; Gasior, Eric D.; Brinson, Zabecca S.; Brady, Joseph V.

    2011-05-01

    Logistical constraints during long-duration space expeditions will limit the ability of Earth-based mission control personnel to manage their astronaut crews and will thus increase the prevalence of autonomous operations. Despite this inevitability, little research exists regarding crew performance and psychosocial adaptation under such autonomous conditions. To this end, a newly-initiated study on crew management systems was conducted to assess crew performance effectiveness under rigid schedule-based management of crew activities by Mission Control versus more flexible, autonomous management of activities by the crews themselves. Nine volunteers formed three long-term crews and were extensively trained in a simulated planetary geological exploration task over the course of several months. Each crew then embarked on two separate 3-4 h missions in a counterbalanced sequence: Scheduled, in which the crews were directed by Mission Control according to a strict topographic and temporal region-searching sequence, and Autonomous, in which the well-trained crews received equivalent baseline support from Mission Control but were free to explore the planetary surface as they saw fit. Under the autonomous missions, performance in all three crews improved (more high-valued geologic samples were retrieved), subjective self-reports of negative emotional states decreased, unstructured debriefing logs contained fewer references to negative emotions and greater use of socially-referent language, and salivary cortisol output across the missions was attenuated. The present study provides evidence that crew autonomy may improve performance and help sustain if not enhance psychosocial adaptation and biobehavioral health. These controlled experimental data contribute to an emerging empirical database on crew autonomy which the international astronautics community may build upon for future research and ultimately draw upon when designing and managing missions.

  5. The Exploration Atmospheres Working Group's Report on Space Radiation Shielding Materials

    NASA Astrophysics Data System (ADS)

    Barghouty, A. F.; Thibeault, S. A.

    2006-09-01

    This part of Exploration Atmospheres Working Group analyses focuses on the potential use of nonmetallic composites as the interior walls and structural elements exposed to the atmosphere of the spacecraft or habitat. The primary drive to consider nonmetallic, polymer-based composites as an alternative to aluminum structure is due to their superior radiation shielding properties. But as is shown in this analysis, these composites can also be made to combine superior mechanical properties with superior shielding properties. In addition, these composites can be made safe; i.e., with regard to flammability and toxicity, as well as "smart"; i.e., embedded with sensors for the continuous monitoring of material health and conditions. The analysis main conclusions are that (1) smart polymer-based composites are an enabling technology for safe and reliable exploration missions, and (2) an adaptive, synergetic systems approach is required to meet the missions requirements from structure, properties, and processes to crew health and protection for exploration missions.

  6. Communication constraints, indexical countermeasures, and crew configuration effects in simulated space-dwelling groups

    NASA Astrophysics Data System (ADS)

    Hienz, Robert D.; Brady, Joseph V.; Hursh, Steven R.; Banner, Michele J.; Gasior, Eric D.; Spence, Kevin R.

    2007-02-01

    Previous research with groups of individually isolated crews communicating and problem-solving in a distributed interactive simulation environment has shown that the functional interchangeability of available communication channels can serve as an effective countermeasure to communication constraints. The present report extends these findings by investigating crew performance effects and psychosocial adaptation following: (1) the loss of all communication channels, and (2) changes in crew configuration. Three-person crews participated in a simulated planetary exploration mission that required identification, collection, and analysis of geologic samples. Results showed that crews developed and employed discrete navigation system operations that served as functionally effective communication signals (i.e., “indexical” or “deictic” cues) in generating appropriate crewmember responses and maintaining performance effectiveness in the absence of normal communication channels. Additionally, changes in crew configuration impacted both performance effectiveness and psychosocial adaptation.

  7. The Exploration Atmospheres Working Group's Report on Space Radiation Shielding Materials

    NASA Technical Reports Server (NTRS)

    Barghouty, A. F.; Thibeault, S. A.

    2006-01-01

    This part of Exploration Atmospheres Working Group analyses focuses on the potential use of nonmetallic composites as the interior walls and structural elements exposed to the atmosphere of the spacecraft or habitat. The primary drive to consider nonmetallic, polymer-based composites as an alternative to aluminum structure is due to their superior radiation shielding properties. But as is shown in this analysis, these composites can also be made to combine superior mechanical properties with superior shielding properties. In addition, these composites can be made safe; i.e., with regard to flammability and toxicity, as well as "smart"; i.e., embedded with sensors for the continuous monitoring of material health and conditions. The analysis main conclusions are that (1) smart polymer-based composites are an enabling technology for safe and reliable exploration missions, and (2) an adaptive, synergetic systems approach is required to meet the missions requirements from structure, properties, and processes to crew health and protection for exploration missions.

  8. Between-group behaviour in health care: gaps, edges, boundaries, disconnections, weak ties, spaces and holes. A systematic review

    PubMed Central

    2010-01-01

    Background Gaps are typically regarded as a problem to be solved. People are stimulated to close or plug them. Researchers are moved to fill deficits in the literature in order to realise a more complete knowledge base, health authorities want to bridge policy-practice disconnections, managers to secure resources to remedy shortfalls between poor and idealised care, and clinicians to provide services to patients across the divides of organisational silos. Despite practical and policy work in many health systems to bridge gaps, it is valuable to study research examining them for the insights provided. Structural holes, spaces between social clusters and weak or absent ties represent fissures in networks, located in less densely populated parts of otherwise closely connected social structures. Such gaps are useful as they illustrate how communication potentially breaks down or interactivity fails. This paper discusses empirical and theoretical work on this phenomenon with the aim of analysing a specific exemplar, the structures of silos within health care organisations. Methods The research literature on social spaces, holes, gaps, boundaries and edges was searched systematically, and separated into health [n = 13] and non-health [n = 55] samples. The health literature was reviewed and synthesised in order to understand the circumstances between stakeholders and stakeholder groups that both provide threats to networked interactions and opportunities to strengthen the fabric of organisational and institutional inter-relationships. Results The research examples illuminate various network structure characteristics and group interactions. They explicate a range of opportunities for improved social and professional relations that understanding structural holes, social spaces and absent ties affords. A principal finding is that these kinds of gaps illustrate the conditions under which connections are strained or have been severed, where the limits of integration between

  9. Overexpression, purification and crystallographic analysis of a unique adenosine kinase from Mycobacterium tuberculosis

    SciTech Connect

    Wang, Yimin; Long, Mary C.; Ranganathan, Senthil; Escuyer, Vincent; Parker, William B.; Li, Rongbao

    2005-06-01

    Adenosine kinase from M. tuberculosis has been overexpressed, purified and crystallized in the presence of adenosine. Structure determination using molecular replacement with diffraction data collected at 2.2 Å reveals a dimeric structure. Adenosine kinase from Mycobacterium tuberculosis is the only prokaryotic adenosine kinase that has been isolated and characterized. The enzyme catalyzes the phosphorylation of adenosine to adenosine monophosphate and is involved in the activation of 2-methyladenosine, a compound that has demonstrated selective activity against M. tuberculosis. The mechanism of action of 2-methyladenosine is likely to be different from those of current tuberculosis treatments and this compound (or other adenosine analogs) may prove to be a novel therapeutic intervention for this disease. The M. tuberculosis adenosine kinase was overexpressed in Escherichia coli and the enzyme was purified with activity comparable to that reported previously. The protein was crystallized in the presence of adenosine using the vapour-diffusion method. The crystals diffracted X-rays to high resolution and a complete data set was collected to 2.2 Å using synchrotron radiation. The crystal belonged to space group P3{sub 1}21, with unit-cell parameters a = 70.2, c = 111.6 Å, and contained a single protein molecule in the asymmetric unit. An initial structural model of the protein was obtained by the molecular-replacement method, which revealed a dimeric structure. The monomers of the dimer were related by twofold crystallographic symmetry. An understanding of how the M. tuberculosis adenosine kinase differs from the human homolog should aid in the design of more potent and selective antimycobacterial agents that are selectively activated by this enzyme.

  10. Identification of succinic semialdehyde reductases from Geobacter: expression, purification, crystallization, preliminary functional, and crystallographic analysis

    SciTech Connect

    Zhang, Yanfeng; Gao, Xiaoli; Zheng, Yi; Garavito, R. Michael

    2012-04-30

    Succinic semialdehyde reductase (SSAR) is an important enzyme involved in {gamma}-aminobutyrate (GABA) metabolism. By converting succinic semialdehyde (SSA) to {gamma}-hydroxybutyrate (GHB), the SSAR facilitates an alternative pathway for GABA degradation. In this study, we identified SSARs from Geobacter sulfurreducens and Geobacter metallireducens (GsSSAR and GmSSAR, respectively). The enzymes were over-expressed in Escherichia coli and purified to near homogeneity. Both GsSSAR and GmSSAR showed the activity of reducing SSA using nicotinamide adenine dinucleotide phosphate as a co-factor. The oligomeric sizes of GsSSAR and GmSSAR, as determined by analytical size exclusion chromatography, suggest that the enzymes presumably exist as tetramers in solution. The recombinant GsSSAR and GmSSAR crystallized in the presence of NADP{sup +}, and the resulting crystals diffracted to 1.89 {angstrom} (GsSSAR) and 2.25 {angstrom} (GmSSAR) resolution. The GsSSAR and GmSSAR crystals belong to the space groups P2{sub 1}22{sub 1} (a = 99.61 {angstrom}, b = 147.49 {angstrom}, c = 182.47 {angstrom}) and P1 (a = 75.97 {angstrom}, b = 79.14 {angstrom}, c = 95.47 {angstrom}, {alpha} = 82.15{sup o}, {beta} = 88.80{sup o}, {gamma} = 87.66{sup o}), respectively. Preliminary crystallographic data analysis suggests the presence of eight protein monomers in the asymmetric units for both GsSSAR and GmSSAR.

  11. HUBBLE SPACE TELESCOPE Observations of the Local Group Dwarf Galaxy Leo I

    NASA Astrophysics Data System (ADS)

    Gallart, Carme; Freedman, Wendy L.; Mateo, Mario; Chiosi, Cesare; Thompson, Ian B.; Aparicio, Antonio; Bertelli, Gianpaolo; Hodge, Paul W.; Lee, Myung G.; Olszewski, Edward W.; Saha, Abhijit; Stetson, Peter B.; Suntzeff, Nicholas B.

    1999-04-01

    We present deep HST F555W (V) and F814W (I) observations of a central field in the Local Group dwarf spheroidal (dSph) galaxy Leo I. The resulting color-magnitude diagram (CMD) reaches I~=26 and reveals the oldest ~=10-15 Gyr old turnoffs. Nevertheless, a horizontal branch is not obvious in the CMD. Given the low metallicity of the galaxy, this likely indicates that the first substantial star formation in the galaxy may have been somehow delayed in Leo I in comparison with the other dSph satellites of the Milky Way. The subgiant region is well and uniformly populated from the oldest turnoffs up to the 1 Gyr old turnoff, indicating that star formation has proceeded in a continuous way, with possible variations in intensity but no big gaps between successive bursts, over the galaxy's lifetime. The structure of the red clump of core He-burning stars is consistent with the large amount of intermediate-age population inferred from the main sequence and the subgiant region. In spite of the lack of gas in Leo I, the CMD clearly shows star formation continuing until 1 Gyr ago and possibly until a few hundred Myr ago in the central part of the galaxy.

  12. Creating space for citizenship: The impact of group structure on validating the voices of people with dementia.

    PubMed

    Wiersma, Elaine C; O'Connor, Deborah L; Loiselle, Lisa; Hickman, Kathy; Heibein, Bill; Hounam, Brenda; Mann, Jim

    2016-05-01

    Recently, there has been increasing attention given to finding ways to help people diagnosed with dementia 'live well' with their condition. Frequently however, the attention has been placed on the family care partner as the foundation for creating a context that supports the person with dementia to live well. A recent participatory action research (PAR) study highlighted the importance of beginning to challenge some of the assumptions around how best to include family, especially within a context of supporting citizenship. Three advisory groups consisting of 20 people with dementia, 13 care partners, and three service providers, were set up in three locations across Canada to help develop a self-management program for people with dementia. The hubs met monthly for up to two years. One of the topics that emerged as extremely important to consider in the structuring of the program revolved around whether or not these groups should be segregated to include only people with dementia. A thematic analysis of these ongoing discussions coalesced around four inter-related themes: creating safe spaces; maintaining voice and being heard; managing the balancing act; and the importance of solidarity Underpinning these discussions was the fifth theme, recognition that 'one size doesn't fit all'. Overall an important finding was that the presence of family care-partners could have unintended consequences in relation to creating the space for active citizenship to occur in small groups of people with dementia although it could also offer some opportunities. The involvement of care partners in groups with people with dementia is clearly one that is complex without an obvious answer and dependent on a variety of factors to inform a solution, which can and should be questioned and revisited.

  13. Free q-Schrödinger equation from homogeneous spaces of the 2-dim Euclidean quantum group

    NASA Astrophysics Data System (ADS)

    Bonechi, F.; Ciccoli, N.; Giachetti, R.; Sorace, E.; Tarlini, M.

    1996-01-01

    After a preliminary review of the definition and the general properties of the homogeneous spaces of quantum groups, the quantum hyperboloid qH and the quantum plane qP are determined as homogeneous spaces of F q ( E(2)). The canonical action of E q (2) is used to define a natural q-analog of the free Schrödinger equation, that is studied in the momentum and angular momentum bases. In the first case the eigenfunctions are factorized in terms of products of two q-exponentials. In the second case we determine the eigenstates of the unitary representation, which, in the qP case, are given in terms of Hahn-Exton functions. Introducing the universal T-matrix for E q (2) we prove that the Hahn-Exton as well as Jackson q-Bessel functions are also obtained as matrix elements of T, thus giving the correct extension to quantum groups of well known methods in harmonic analysis.

  14. On Eigen's Quasispecies Model, Two-Valued Fitness Landscapes, and Isometry Groups Acting on Finite Metric Spaces.

    PubMed

    Semenov, Yuri S; Novozhilov, Artem S

    2016-05-01

    A two-valued fitness landscape is introduced for the classical Eigen's quasispecies model. This fitness landscape can be considered as a direct generalization of the so-called single- or sharply peaked landscape. A general, non-permutation invariant quasispecies model is studied, and therefore the dimension of the problem is [Formula: see text], where N is the sequence length. It is shown that if the fitness function is equal to [Formula: see text] on a G-orbit A and is equal to w elsewhere, then the mean population fitness can be found as the largest root of an algebraic equation of degree at most [Formula: see text]. Here G is an arbitrary isometry group acting on the metric space of sequences of zeroes and ones of the length N with the Hamming distance. An explicit form of this exact algebraic equation is given in terms of the spherical growth function of the G-orbit A. Motivated by the analysis of the two-valued fitness landscapes, an abstract generalization of Eigen's model is introduced such that the sequences are identified with the points of a finite metric space X together with a group of isometries acting transitively on X. In particular, a simplicial analog of the original quasispecies model is discussed, which can be considered as a mathematical model of the switching of the antigenic variants for some bacteria.

  15. Incorporating Space Science Content Into the Undergraduate Curriculum by the NASA Education Forums' Higher Education Working Group

    NASA Astrophysics Data System (ADS)

    Gross, N. A.; Buxner, S.; Cobabe-Ammann, E. A.; Fraknoi, A.; Moldwin, M.; Peticolas, L. M.; Low, R.; Schultz, G. R.

    2013-12-01

    As part of the NASA Education Forums, the Higher Education Working Group (HEWG) strives to support undergraduate science education through a variety of activities. These activities include: providing resource that incorporate space science topics into the existing undergraduate curriculum, understanding the role that community colleges play in STEM education and preparing STEM teachers, and identifying issues in diversity related to STEM education. To assess the best way of including space science into the undergraduate curriculum, the HEWG held a series of workshops and conducted surveys of undergraduate faculty who are conducting research in space science. During this engagement, the faculty expressed a need for a centralized repository of materials that can be used as part of already existing undergraduate courses in astronomy, physics, and earth science. Such a repository has since been developed, the 'EarthSpace Higher Education Clearing House (http://www.lpi.usra.edu/earthspace/) and it is still growing. Additional community tools, such as a newsletter, are provided through this website. To better understand the role and needs of community colleges, the HEWG undertook and extensive survey of community college STEM faculty. 187 faculty responded to the survey and the results show the extensive teaching load these faculty have, as well as the diverse demographics and the extent to which STEM teachers begin their preparation at 2 year institutions. Finally, the HEWG has begun to work on understanding the issues faced in increasing the diversity of the STEM work force. Progress and results of all this work will be summarized in this presentation.

  16. Variations in Reactivity on Different Crystallographic Orientations of Cerium Oxide

    SciTech Connect

    Mullins, David R; Albrecht, Peter M; Calaza, Florencia C

    2013-01-01

    Cerium oxide is a principal component in many heterogeneous catalytic processes. One of its key characteristics is the ability to provide or remove oxygen in chemical reactions. The different crystallographic faces of ceria present significantly different surface structures and compositions that may alter the catalytic reactivity. The structure and composition determine the number of coordination vacancies surrounding surface atoms, the availability of adsorption sites, the spacing between adsorption sites and the ability to remove O from the surface. To investigate the role of surface orientation on reactivity, CeO2 films were grown with two different orientations. CeO2(100) films were grown ex situ by pulsed laser deposition on Nb-doped SrTiO3(100). CeO2(111) films were grown in situ by thermal deposition of Ce metal onto Ru(0001) in an oxygen atmosphere. The chemical reactivity was characterized by the adsorption and decomposition of various molecules such as alcohols, aldehydes and organic acids. In general the CeO2(100) surface was found to be more active, i.e. molecules adsorbed more readily and reacted to form new products, especially on a fully oxidized substrate. However the CeO2(100) surface was less selective with a greater propensity to produce CO, CO2 and water as products. The differences in chemical reactivity are discussed in light of possible structural terminations of the two surfaces. Recently nanocubes and nano-octahedra have been synthesized that display CeO2(100) and CeO2(111) faces, respectively. These nanoparticles enable us to correlate reactions on high surface area model catalysts at atmospheric pressure with model single crystal films in a UHV environment.

  17. High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin

    SciTech Connect

    Jogl, Gerwald; Wang, Xiaoping; Mason, Sax A.; Kovalevsky, Andrey; Mustyakimov, Marat; Fisher, Zöe; Hoffman, Christina; Kratky, Christoph; Langan, Paul

    2011-06-01

    High-resolution crystallographic studies of the hydration of the coenzyme cob(II)alamin have provided hydrogen-bond parameters of unprecedented accuracy for a biomacromolecule. The hydration of the coenzyme cob(II)alamin has been studied using high-resolution monochromatic neutron crystallographic data collected at room temperature to a resolution of 0.92 Å on the original D19 diffractometer with a prototype 4° × 64° detector at the high-flux reactor neutron source run by the Institute Laue–Langevin. The resulting structure provides hydrogen-bonding parameters for the hydration of biomacromolecules to unprecedented accuracy. These experimental parameters will be used to define more accurate force fields for biomacromolecular structure refinement. The presence of a hydrophobic bowl motif surrounded by flexible side chains with terminal functional groups may be significant for the efficient scavenging of ligands. The feasibility of extending the resolution of this structure to ultrahigh resolution was investigated by collecting time-of-flight neutron crystallographic data during commissioning of the TOPAZ diffractometer with a prototype array of 14 modular 2° × 21° detectors at the Spallation Neutron Source run by Oak Ridge National Laboratory.

  18. Crystallographic orientation and concentric layers in spicules of calcareous sponges.

    PubMed

    Rossi, André Linhares; Ribeiro, Bárbara; Lemos, Moara; Werckmann, Jacques; Borojevic, Radovan; Fromont, Jane; Klautau, Michelle; Farina, Marcos

    2016-11-01

    In this work, the crystallography of calcareous sponges (Porifera) spicules and the organization pattern of the concentric layers present in their inner structure were investigated in 10 species of the subclass Calcaronea and three species of the subclass Calcinea. Polished spicules had specific concentric patterns that varied depending on the plane in which the spicules were sectioned. A 3D model of the concentric layers was created to interpret these patterns and the biomineralization process of the triactine spicules. The morphology of the spicules was compared with the crystallographic orientation of the calcite crystals by analyzing the Kikuchi diffraction patterns using a scanning electron microscope. Triactine spicules from the subclass Calcinea had actines (rays) elongated in the 〈210〉 direction, which is perpendicular to the c-axis. The scale spicules of the hypercalcified species Murrayona phanolepis presented the c-axis perpendicular to the plane of the scale, which is in accordance with the crystallography of all other Calcinea. The triactine spicules of the calcaronean species had approximately the same crystallographic orientation with the unpaired actine elongated in the ∼[211] direction. Only one Calcaronea species, whose triactine was regular, had a different orientation. Three different crystallographic orientations were found in diactines. Spicules with different morphologies, dimensions and positions in the sponge body had similar crystallographic directions suggesting that the crystallographic orientation of spicules in calcareous sponges is conserved through evolution.

  19. Crystallographic effects during micromachining — A finite-element model

    NASA Astrophysics Data System (ADS)

    Song, Shin-Hyung; Choi, Woo Chun

    2015-07-01

    Mechanical micromachining is a powerful and effective way for manufacturing small sized machine parts. Even though the micromachining process is similar to the traditional machining, the material behavior during the process is much different. In particular, many researchers report that the basic mechanics of the work material is affected by microstructures and their crystallographic orientations. For example, crystallographic orientations of the work material have significant influence on force response, chip formation and surface finish. In order to thoroughly understand the effect of crystallographic orientations on the micromachining process, finite-element model (FEM) simulating orthogonal cutting process of single crystallographic material was presented. For modeling the work material, rate sensitive single crystal plasticity of face-centered cubic (FCC) crystal was implemented. For the chip formation during the simulation, element deletion technique was used. The simulation model is developed using ABAQUS/explicit with user material subroutine via user material subroutine (VUMAT). Simulations showed that variation of the specific cutting energy at different crystallographic orientations of work material shows significant anisotropy. The developed FEM model can be a useful prediction tool of micromachining of crystalline materials.

  20. Calculating field emission current in nanodiodes—A multi-group formalism with space charge and exchange-correlation effects

    SciTech Connect

    Biswas, Debabrata; Kumar, Raghwendra

    2014-03-21

    Inclusion of electron-electron interaction is essential in nano-diodes to understand the underlying physical phenomenon and tailor devices accordingly. However, both space charge and exchange-correlation interaction involve electrons at different energies and hence a self-consistent multi-energy-group solution of the Schrödinger-Poisson system is required. It is shown here that the existence of a limiting density-dependent potential at low applied voltages allows calculation of the field emission current. Despite additional interactions, a Fowler-Nordheim behaviour is observed. It is also found that the exchange-correlation potential dominates at these voltages in nanogaps and possibly leads to a higher turn-on voltage.

  1. The third spatial dimension risk approach for individual risk and group risk in multiple use of space.

    PubMed

    Suddle, Shahid; Ale, Ben

    2005-08-31

    Buildings above roads and railways are examples of multiple use of space. Safety is one of the critical issues for such projects. Risk analyses can be undertaken to investigate what safety measures that are required to realise these projects. The results of these analyses can also be compared to risk acceptance criteria, if they are applicable. In The Netherlands, there are explicit criteria for acceptability of individual risk and societal risk. Traditionally calculations of individual risk result in contours of equal risk on a map and thus are considered in two-dimensional space only. However, when different functions are layered the third spatial dimension, height, becomes an important parameter. The various activities and structures above and below each other impose mutual risks. There are no explicit norms or policies about how to deal with the individual or group risk approach in the third dimension. This paper proposes an approach for these problems and gives some examples. Finally, the third dimension risk approach is applied in a case study of Bos en Lommer, Amsterdam.

  2. Crystallographic characterization of the radixin FERM domain bound to the cytoplasmic tail of adhesion molecule CD44

    SciTech Connect

    Mori, Tomoyuki; Kitano, Ken; Terawaki, Shin-ichi; Maesaki, Ryoko; Hakoshima, Toshio

    2007-10-01

    The radixin FERM domain complexed with the CD44 cytoplasmic tail peptide has been crystallized. A diffraction data set from the complex was collected to 2.1 Å. CD44 is an important adhesion molecule that specifically binds hyaluronic acid and regulates cell–cell and cell–matrix interactions. Increasing evidence has indicated that CD44 is assembled in a regulated manner into the membrane–cytoskeletal junction, a process that is mediated by ERM (ezrin/radixin/moesin) proteins. Crystals of a complex between the radixin FERM domain and the C-terminal cytoplasmic region of CD44 have been obtained. The crystal of the radixin FERM domain bound to the CD44 cytoplasmic tail peptide belongs to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 62.70, b = 66.18, c = 86.22 Å, and contain one complex in the crystallographic asymmetric unit. An intensity data set was collected to a resolution of 2.1 Å.

  3. On the direct determination of three-dimensional crystallographic phases at low resolution: crambin at 6 A.

    PubMed

    Dorset, D L

    2000-04-11

    Using a pseudo-atom approach, the three-dimensional crystallographic phases for the protein crambin (a = 40.76, b = 18.49, c = 22.33 A, beta = 90.61 degrees, space group P2(1)) were determined to 6 A by direct methods. First, the centrosymmetric h0l set was assigned phases by symbolic addition, and the initial solution was then refined by Fourier methods. Phase values of strong reflections were then permuted, and the decision to change the phase value for two of these was made by consulting a cross-correlation of the experimental density histogram to the theoretical or known histogram for the protein. The two-dimensional basis was then extended by the Sayre equation into three dimensions by assigning a phase to a third allowed hkl origin-defining reflection and an algebraic value to another axial reflection. The correct solution was again identified by the histogram correlation, yielding a solution in which the mean phase error for all 98 reflections was 61.5 degrees or 23.1 degrees for the 21 most intense reflections. A parallel study with another protein indicates this method may have general utility.

  4. On the direct determination of three-dimensional crystallographic phases at low resolution: Crambin at 6 Å

    PubMed Central

    Dorset, Douglas L.

    2000-01-01

    Using a pseudo-atom approach, the three-dimensional crystallographic phases for the protein crambin (a = 40.76, b = 18.49, c = 22.33 Å, β = 90.61°, space group P21) were determined to 6 Å by direct methods. First, the centrosymmetric h0ℓ set was assigned phases by symbolic addition, and the initial solution was then refined by Fourier methods. Phase values of strong reflections were then permuted, and the decision to change the phase value for two of these was made by consulting a cross-correlation of the experimental density histogram to the theoretical or known histogram for the protein. The two-dimensional basis was then extended by the Sayre equation into three dimensions by assigning a phase to a third allowed hkℓ origin-defining reflection and an algebraic value to another axial reflection. The correct solution was again identified by the histogram correlation, yielding a solution in which the mean phase error for all 98 reflections was 61.5° or 23.1° for the 21 most intense reflections. A parallel study with another protein indicates this method may have general utility. PMID:10725378

  5. Purification, crystallization and preliminary crystallographic analysis of the catalytic core of cystathionine β-synthase from Saccharomyces cerevisiae

    PubMed Central

    Ereño-Orbea, June; Majtan, Tomas; Oyenarte, Iker; Kraus, Jan P.; Martínez-Cruz, Luis Alfonso

    2014-01-01

    Cystathionine β-synthase (CBS; EC 4.2.1.22) catalyzes the condensation of homocysteine and serine to form cystathionine, with the release of water. In humans, deficiency in CBS activity is the most common cause of hyperhomocysteinaemia and homocystinuria. More than 160 pathogenic mutations in the human CBS gene have been described to date. Here, the purification and preliminary crystallographic analysis of the catalytic core of CBS from Saccharomyces cerevisiae (ScCBS) is described which, in contrast to other eukaryotic CBSs, lacks the N-terminal haem-binding domain and is considered to be a useful model for investigation of the pyridoxal-5′-phosphate-mediated reactions of human CBS (hCBS). The purified protein yielded two different crystal forms belonging to space groups P41212 and P212121, with unit-cell parameters a = b = 72.390, c = 386.794 Å and a = 58.156, b = 89.988, c = 121.687 Å, respectively. Diffraction data were collected to 2.7 and 3.1 Å resolution, respectively, using synchrotron radiation. Preliminary analysis of the X-ray data suggests the presence of ScCBS homodimers in both types of crystals. PMID:24598918

  6. Expression, purification and preliminary crystallographic analysis of the cryptic polo-box domain of Caenorhabditis elegans ZYG-1.

    PubMed

    Shimanovskaya, Ekaterina; Dong, Gang

    2014-10-01

    ZYG-1 is a polo-like kinase essential for centriole assembly in Caenorhabditis elegans. The targeting of ZYG-1 to nascent centrioles is via its central cryptic polo-box (CPB) domain. To shed light on the molecular basis of ZYG-1 recruitment, it is necessary to obtain structural knowledge of the ZYG-1 CPB. Here, the expression, purification and preliminary crystallographic analysis of the ZYG-1 CPB are reported. The protein was overexpressed in Escherichia coli strain BL21 (DE3), purified by multi-step chromatography and crystallized using the vapour-diffusion method. Crystals of the wild-type protein exhibited an order-disorder pathology, which was solved by reductive lysine methylation. A complete anomalous data set was collected to 2.54 Å resolution at the Se K edge (λ = 0.9792 Å). The crystal belonged to space group P2, with unit-cell parameters a = 53.3, b = 60.09, c = 87.51 Å, β = 93.31°. There were two molecules in the asymmetric unit.

  7. Purification, crystallization and preliminary crystallographic analysis of the full-length cystathionine β-synthase from Apis mellifera

    PubMed Central

    Oyenarte, Iker; Majtan, Tomas; Ereño, June; Corral-Rodríguez, María Angeles; Klaudiny, Jaroslav; Majtan, Juraj; Kraus, Jan P.; Martínez-Cruz, Luis Alfonso

    2012-01-01

    Cystathionine β-synthase (CBS) is a pyridoxal-5′-phosphate-dependent enzyme that catalyzes the first step of the transsulfuration pathway, namely the condensation of serine with homocysteine to form cystathionine. Mutations in the CBS gene are the single most common cause of hereditary homocystinuria, a multisystemic disease affecting to various extents the vasculature, connective tissues and central nervous system. At present, the crystal structure of CBS from Drosophila melanogaster is the only available structure of the full-length enzyme. Here we describe a cloning, overexpression, purification and preliminary crystallographic analysis of a full-length CBS from Apis mellifera (AmCBS) which maintains 51 and 46% sequence identity with its Drosophila and human homologs, respectively. The AmCBS yielded crystals belonging to space group P212121, with unit-cell parameters a = 85.90, b = 95.87, c = 180.33 Å. Diffraction data were collected to a resolution of 3.0 Å. The crystal structure contained two molecules in the asymmetric unit which presumably correspond to the dimeric species observed in solution. PMID:23143241

  8. Cloning, expression, purification, crystallization and preliminary X-ray crystallographic analysis of the mannose 6-phosphate isomerase from Salmonella typhimurium

    SciTech Connect

    Gowda, Giri; Sagurthi, Someswar Rao; Savithri, H. S.; Murthy, M. R. N.

    2008-02-01

    The cloning, expression, purification, crystallization and preliminary X-ray crystallographic studies of mannose 6-phosphate isomerase from S. typhimurium are reported. Mannose 6-phosphate isomerase (MPI; EC 5.3.1.8) catalyzes the reversible isomerization of d-mannose 6-phosphate (M6P) and d-fructose 6-phosphate (F6P). In the eukaryotes and prokaryotes investigated to date, the enzyme has been reported to play a crucial role in d-mannose metabolism and supply of the activated mannose donor guanosine diphosphate d-mannose (GDP-d-mannose). In the present study, MPI was cloned from Salmonella typhimurium, overexpressed in Escherichia coli and purified using Ni–NTA affinity column chromatography. Purified MPI crystallized in space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 36.03, b = 92.2, c = 111.01 Å. A data set extending to 1.66 Å resolution was collected with 98.8% completeness using an image-plate detector system mounted on a rotating-anode X-ray generator. The asymmetric unit of the crystal cell was compatible with the presence of a monomer of MPI. A preliminary structure solution of the enzyme has been obtained by molecular replacement using Candida albicans MPI as the phasing model and the program Phaser. Further refinement and model building are in progress.

  9. Crystallization and preliminary crystallographic studies of LipA, a secretory lipase/esterase from Xanthomonas oryzae pv. oryzae

    SciTech Connect

    Aparna, Gudlur; Chatterjee, Avradip; Jha, Gopaljee; Sonti, Ramesh V.; Sankaranarayanan, Rajan

    2007-08-01

    The crystallization and preliminary crystallographic studies of LipA, a lipase/esterase secreted by X. oryzae pv. oryzae during its infection of rice plants, are reported. Xanthomonas oryzae pv. oryzae is the causal agent of bacterial leaf blight, a serious disease of rice. Several enzymes that are secreted through the type II secretion system of this bacterium play an important role in the plant–microbe interaction, being important for virulence and also being able to induce potent host defence responses. One of these enzymes is a secretory lipase/esterase, LipA, which shows a very weak homology to other bacterial lipases and gives a positive tributyrin plate assay. In this study, LipA was purified from the culture supernatant of an overexpressing clone of X. oryzae pv. oryzae and two types of crystals belonging to space group C2 but with two different unit-cell parameters were obtained using the hanging-drop vapour-diffusion method. Type I crystals diffract to a maximum resolution of 1.89 Å and have unit-cell parameters a = 93.1, b = 62.3, c = 66.1 Å, β = 90.8°. Type II crystals have unit-cell parameters a = 103.6, b = 54.6, c = 66.3 Å, β = 92.6° and diffract to 1.86 Å. Solvent-content analysis shows one monomer in the asymmetric unit in both the crystal forms.

  10. Purification, crystallization and preliminary crystallographic analysis of the full-length cystathionine β-synthase from Apis mellifera.

    PubMed

    Oyenarte, Iker; Majtan, Tomas; Ereño, June; Corral-Rodríguez, María Angeles; Klaudiny, Jaroslav; Majtan, Juraj; Kraus, Jan P; Martínez-Cruz, Luis Alfonso

    2012-11-01

    Cystathionine β-synthase (CBS) is a pyridoxal-5'-phosphate-dependent enzyme that catalyzes the first step of the transsulfuration pathway, namely the condensation of serine with homocysteine to form cystathionine. Mutations in the CBS gene are the single most common cause of hereditary homocystinuria, a multisystemic disease affecting to various extents the vasculature, connective tissues and central nervous system. At present, the crystal structure of CBS from Drosophila melanogaster is the only available structure of the full-length enzyme. Here we describe a cloning, overexpression, purification and preliminary crystallographic analysis of a full-length CBS from Apis mellifera (AmCBS) which maintains 51 and 46% sequence identity with its Drosophila and human homologs, respectively. The AmCBS yielded crystals belonging to space group P2(1)2(1)2(1), with unit-cell parameters a=85.90, b=95.87, c=180.33 Å. Diffraction data were collected to a resolution of 3.0 Å. The crystal structure contained two molecules in the asymmetric unit which presumably correspond to the dimeric species observed in solution.

  11. Preliminary crystallographic analysis of the major capsid protein P2 of the lipid-containing bacteriophage PM2

    SciTech Connect

    Abrescia, Nicola G. A.; Kivelä, Hanna M.; Grimes, Jonathan M.; Bamford, Jaana K. H.; Bamford, Dennis H.; Stuart, David I.

    2005-08-01

    The viral capsid protein P2 of bacteriophage PM2 has been crystallized. Preliminary X-ray analysis demonstrates the position and orientation of the two trimers in the asymmetric unit. PM2 (Corticoviridae) is a dsDNA bacteriophage which contains a lipid membrane beneath its icosahedral capsid. In this respect it resembles bacteriophage PRD1 (Tectiviridae), although it is not known whether the similarity extends to the detailed molecular architecture of the virus, for instance the fold of the major coat protein P2. Structural analysis of PM2 has been initiated and virus-derived P2 has been crystallized by sitting-nanodrop vapour diffusion. Crystals of P2 have been obtained in space group P2{sub 1}2{sub 1}2, with two trimers in the asymmetric unit and unit-cell parameters a = 171.1, b = 78.7, c = 130.1 Å. The crystals diffract to 4 Å resolution at the ESRF BM14 beamline (Grenoble, France) and the orientation of the non-crystallographic threefold axes, the spatial relationship between the two trimers and the packing of the trimers within the unit cell have been determined. The trimers form tightly packed layers consistent with the crystal morphology, possibly recapitulating aspects of the arrangement of subunits in the virus.

  12. Crystallization and preliminary crystallographic studies of Schizolobium parahyba chymotrypsin inhibitor (SPCI) at 1.8 Å resolution

    SciTech Connect

    Teles, Rozeni Chagas Lima; Esteves, Gisele Ferreira; Araújo, Marcus Aurélio Miranda; Bloch, Carlos Jr; Barbosa, João Alexandre Ribeiro Gonçalves; Freitas, Sonia Maria de

    2007-11-01

    Crystallization and preliminary crystallographic studies of Schizolobium parahyba chymotrypsin inhibitor (SPCI) at 1.8 Å resolution. SPCI, a Kunitz-type chymotrypsin inhibitor, is a 180-amino-acid polypeptide isolated from Schizolobium parahyba seeds. This inhibitor has been characterized as a highly stable protein over a broad pH and temperature range. SPCI was crystallized using a solution containing 0.1 M sodium acetate trihydrate buffer pH 4.6, 33%(v/v) PEG 2000 and 0.2 M ammonium sulfate. Data were collected to 1.80 Å resolution from a single crystal of SPCI under cryogenic conditions. The protein crystallized in space group P2{sub 1}2{sub 1}2, with unit-cell parameters a = 40.01, b = 71.58, c = 108.68 Å and an R{sub merge} of 0.052. The structure of SPCI has been solved by molecular replacement using the known structure of the Kunitz-type trypsin inhibitor from Delonix regia (PDB code) as the search model.

  13. Crystallization and preliminary X-ray crystallographic analysis of polyphenol oxidase from Juglans regia (jrPPO1)

    SciTech Connect

    Zekiri, Florime; Bijelic, Aleksandar; Molitor, Christian; Rompel, Annette

    2014-05-28

    The crystallization and preliminary X-ray crystallographic analysis of a plant PPO exhibiting monophenolase activity from J. regia (jrPPO1) in its active form (Asp{sup 101}–Arg{sup 445}) are reported. Tyrosinase is a type 3 copper enzyme that catalyzes the ortho-hydroxylation of monophenols to diphenols as well as their subsequent oxidation to quinones, which are precursors for the biosynthesis of melanins. The first plant tyrosinase from walnut leaves (Juglans regia) was purified to homogeneity and crystallized. During the purification, two forms of the enzyme differing only in their C-termini [jrPPO1(Asp{sup 101}–Pro{sup 444}) and jrPPO1(Asp{sup 101}–Arg{sup 445})] were obtained. The most abundant form jrPPO1(Asp{sup 101}–Arg{sup 445}), as described in Zekiri et al. [Phytochemistry (2014 ▶), 101, 5–15], was crystallized, resulting in crystals that belonged to space group C121, with unit-cell parameters a = 115.56, b = 91.90, c = 86.87 Å, α = 90, β = 130.186, γ = 90°, and diffracted to 2.39 Å resolution. Crystals were only obtained from solutions containing at least 30% polyethylene glycol 5000 monomethyl ether in a close-to-neutral pH range.

  14. International Space Exploration Coordination Group Assessment of Technology Gaps for LOx/Methane Propulsion Systems for the Global Exploration Roadmap

    NASA Technical Reports Server (NTRS)

    Hurlbert, Eric A.; Whitley, Ryan; Klem, Mark D.; Johnson, Wesley; Alexander, Leslie; D'Aversa, Emanuela; Ruault, Jean-Marc; Manfletti, Chiara; Caruana, Jean-Noel; Ueno, Hiroshi; Asakawa, Hiroya

    2016-01-01

    As part of the Global Exploration Roadmap (GER), the International Space Exploration Coordination Group (ISECG) formed two technology gap assessment teams to evaluate topic discipline areas that had not been worked at an international level to date. The participating agencies were ASI, CNES, DLR, ESA, JAXA, and NASA. Accordingly, the ISECG Technology Working Group (TWG) recommended two discipline areas based on Critical Technology Needs reflected within the GER Technology Development Map (GTDM): Dust Mitigation and LOX/Methane Propulsion. LOx/Methane propulsion systems are enabling for future human missions Mars by significantly reducing the landed mass of the Mars ascent stage through the use of in-situ propellant production, for improving common fluids for life support, power and propulion thus allowing for diverse redundancy, for eliminating the corrosive and toxic propellants thereby improving surface operations and resusabilty, and for inceasing the performance of propulsion systems. The goals and objectives of the international team are to determine the gaps in technology that must be closed for LOx/Methane to be used in human exploration missions in cis-lunar, lunar, and Mars mission applications. An emphasis is placed on near term lunar lander applications with extensibility to Mars. Each agency provided a status of the substantial amount of Lox/Methane propulsion system development to date and their inputs on the gaps in the technology that are remaining. The gaps, which are now opportunities for collaboration, are then discussed.

  15. X-ray Crystallographic Computations Using a Programmable Calculator.

    ERIC Educational Resources Information Center

    Attard, Alfred E.; Lee, Henry C.

    1979-01-01

    Describes six crystallographic programs which have been developed to illustrate the range of usefulness of programmable calculators in providing computational assistance in chemical analysis. These programs are suitable for the analysis of x-ray diffraction data in the laboratory by students. (HM)

  16. A new systematic framework for crystallographic analysis of atom probe data.

    PubMed

    Araullo-Peters, Vicente J; Breen, Andrew; Ceguerra, Anna V; Gault, Baptiste; Ringer, Simon P; Cairney, Julie M

    2015-07-01

    In this article, after a brief introduction to the principles behind atom probe crystallography, we introduce methods for unambiguously determining the presence of crystal planes within atom probe datasets, as well as their characteristics: location; orientation and interplanar spacing. These methods, which we refer to as plane orientation extraction (POE) and local crystallography mapping (LCM) make use of real-space data and allow for systematic analyses. We present here application of POE and LCM to datasets of pure Al, industrial aluminium alloys and doped-silicon. Data was collected both in DC voltage mode and laser-assisted mode (in the latter of which extracting crystallographic information is known to be more difficult due to distortions). The nature of the atomic planes in both datasets was extracted and analysed.

  17. Coordination of Advanced Solar Observatory (ASO) Science Working Group (SWG) for the study of instrument accommodation and operational requirements on space station

    NASA Technical Reports Server (NTRS)

    Wu, S. T.

    1989-01-01

    The objectives are to coordinate the activities of the Science Working Group (SWG) of the Advanced Solar Observatory (ASO) for the study of instruments accommodation and operation requirements on board space station. In order to facilitate the progress of the objective, two conferences were organized, together with two small group discussions.

  18. Recovery of crystallographic texture in remineralized dental enamel.

    PubMed

    Siddiqui, Samera; Anderson, Paul; Al-Jawad, Maisoon

    2014-01-01

    Dental caries is the most prevalent disease encountered by people of all ages around the world. Chemical changes occurring in the oral environment during the caries process alter the crystallography and microstructure of dental enamel resulting in loss of mechanical function. Little is known about the crystallographic effects of demineralization and remineralization. The motivation for this study was to develop understanding of the caries process at the crystallographic level in order to contribute towards a long term solution. In this study synchrotron X-ray diffraction combined with scanning electron microscopy and scanning microradiography have been used to correlate enamel crystallography, microstructure and mineral concentration respectively in enamel affected by natural caries and following artificial demineralization and remineralization regimes. In particular, the extent of destruction and re-formation of this complex structure has been measured. 2D diffraction patterns collected at the European Synchrotron Radiation Facility were used to quantify changes in the preferred orientation (crystallographic texture) and position of the (002) Bragg reflection within selected regions of interest in each tooth slice, and then correlated with the microstructure and local mineral mass. The results revealed that caries and artificial demineralization cause a large reduction in crystallographic texture which is coupled with the loss of mineral mass. Remineralization restores the texture to the original level seen in healthy enamel and restores mineral density. The results also showed that remineralization promotes ordered formation of new crystallites and growth of pre-existing crystallites which match the preferred orientation of healthy enamel. Combining microstructural and crystallographic characterization aids the understanding of caries and erosion processes and assists in the progress towards developing therapeutic treatments to allow affected enamel to regain

  19. Recovery of Crystallographic Texture in Remineralized Dental Enamel

    PubMed Central

    Siddiqui, Samera; Anderson, Paul; Al-Jawad, Maisoon

    2014-01-01

    Dental caries is the most prevalent disease encountered by people of all ages around the world. Chemical changes occurring in the oral environment during the caries process alter the crystallography and microstructure of dental enamel resulting in loss of mechanical function. Little is known about the crystallographic effects of demineralization and remineralization. The motivation for this study was to develop understanding of the caries process at the crystallographic level in order to contribute towards a long term solution. In this study synchrotron X-ray diffraction combined with scanning electron microscopy and scanning microradiography have been used to correlate enamel crystallography, microstructure and mineral concentration respectively in enamel affected by natural caries and following artificial demineralization and remineralization regimes. In particular, the extent of destruction and re-formation of this complex structure has been measured. 2D diffraction patterns collected at the European Synchrotron Radiation Facility were used to quantify changes in the preferred orientation (crystallographic texture) and position of the (002) Bragg reflection within selected regions of interest in each tooth slice, and then correlated with the microstructure and local mineral mass. The results revealed that caries and artificial demineralization cause a large reduction in crystallographic texture which is coupled with the loss of mineral mass. Remineralization restores the texture to the original level seen in healthy enamel and restores mineral density. The results also showed that remineralization promotes ordered formation of new crystallites and growth of pre-existing crystallites which match the preferred orientation of healthy enamel. Combining microstructural and crystallographic characterization aids the understanding of caries and erosion processes and assists in the progress towards developing therapeutic treatments to allow affected enamel to regain

  20. Crystallographic Mapping of Guided Nanowires by Second Harmonic Generation Polarimetry

    PubMed Central

    2017-01-01

    The growth of horizontal nanowires (NWs) guided by epitaxial and graphoepitaxial relations with the substrate is becoming increasingly attractive owing to the possibility of controlling their position, direction, and crystallographic orientation. In guided NWs, as opposed to the extensively characterized vertically grown NWs, there is an increasing need for understanding the relation between structure and properties, specifically the role of the epitaxial relation with the substrate. Furthermore, the uniformity of crystallographic orientation along guided NWs and over the substrate has yet to be checked. Here we perform highly sensitive second harmonic generation (SHG) polarimetry of polar and nonpolar guided ZnO NWs grown on R-plane and M-plane sapphire. We optically map large areas on the substrate in a nondestructive way and find that the crystallographic orientations of the guided NWs are highly selective and specific for each growth direction with respect to the substrate lattice. In addition, we perform SHG polarimetry along individual NWs and find that the crystallographic orientation is preserved along the NW in both polar and nonpolar NWs. While polar NWs show highly uniform SHG along their axis, nonpolar NWs show a significant change in the local nonlinear susceptibility along a few micrometers, reflected in a reduction of 40% in the ratio of the SHG along different crystal axes. We suggest that these differences may be related to strain accumulation along the nonpolar wires. We find SHG polarimetry to be a powerful tool to study both selectivity and uniformity of crystallographic orientations of guided NWs with different epitaxial relations. PMID:28094977

  1. Effects of group-size-floor space allowance during the nursery phase of production on growth, physiology, and hematology in replacement gilts.

    PubMed

    Callahan, S R; Cross, A J; DeDecker, A E; Lindemann, M D; Estienne, M J

    2017-01-01

    The objective was to determine effects of nursery group-size-floor space allowance on growth, physiology, and hematology of replacement gilts. A 3 × 3 factorial arrangement of treatments was used wherein gilts classified as large, medium, or small ( = 2537; BW = 5.6 ± 0.6 kg) from 13 groups of weaned pigs were placed in pens of 14, 11, or 8 pigs resulting in floor space allowances of 0.15, 0.19, or 0.27 m/pig, respectively. Pigs were weighed on d 0 (weaning) and d 46 (exit from nursery). The ADG was affected by group-size-floor space allowance × pig size ( = 0.04). Large- and medium-size gilts allowed the most floor space had greater ( < 0.05) ADG than similar size gilts allowed the least floor space but for small size gilts there was no effect ( > 0.05) of group size-floor space allowance. Mortality in the nursery was not affected ( > 0.05) by treatment, size, or treatment × size and overall was approximately 2.1%. Complete blood counts and blood chemistry analyses were performed on samples collected at d 6 and 43 from a subsample of gilts ( = 18/group-size-floor space allowance) within a single group. The concentration ( < 0.01) and percentage ( = 0.03) of reticulocytes was the least and red blood cell distribution width the greatest ( < 0.01) in gilts allowed 0.15 m floor space (effects of treatment). Blood calcium was affected by treatment ( = 0.02) and concentrations for gilts allowed the greatest and intermediate amounts of floor space were greater ( < 0.05) than for gilts allowed the least floor space. Serum concentrations of cortisol were not affected by treatment × day ( = 0.27). Cortisol concentrations increased from d 6 to d 43 in all groups and were affected by day ( < 0.01) but not treatment ( = 0.53). Greater space allowance achieved by placing fewer pigs per pen in the nursery affected blood parameters and resulted in large- and medium-size replacement gilts displaying increased ADG. Further study will determine if these effects influence

  2. Mathematical aspects of molecular replacement. I. Algebraic properties of motion spaces

    PubMed Central

    Chirikjian, Gregory S.

    2011-01-01

    Molecular replacement (MR) is a well established method for phasing of X-ray diffraction patterns for crystals composed of biological macromolecules of known chemical structure but unknown conformation. In MR, the starting point is known structural domains that are presumed to be similar in shape to those in the macromolecular structure which is to be determined. A search is then performed over positions and orientations of the known domains within a model of the crystallographic asymmetric unit so as to best match a computed diffraction pattern with experimental data. Unlike continuous rigid-body motions in Euclidean space and the discrete crystallographic space groups, the set of motions over which molecular replacement searches are performed does not form a group under the operation of composition, which is shown here to lack the associative property. However, the set of rigid-body motions in the asymmetric unit forms another mathematical structure called a quasigroup, which can be identified with right-coset spaces of the full group of rigid-body motions with respect to the chiral space group of the macromolecular crystal. The algebraic properties of this space of motions are articulated here. PMID:21844648

  3. "I am a waste of breath, of space, of time": metaphors of self in a pro-anorexia group.

    PubMed

    Bates, Carolina Figueras

    2015-02-01

    According to recent research on eating disorders, heavy users of pro-anorexia (pro-ana) sites show higher levels of disordered eating and more severe impairment of quality of life than non-heavy users. A better understanding of how pro-ana members self-present in the virtual world could shed some light on these offline behaviors. Through discourse analysis, I examined the metaphors the members of a pro-ana group invoked in their personal profiles on a popular social networking site, to talk about the self. I applied the Metaphor Identification Procedure to 757 text profiles. I identified four key metaphorical constructions in pro-ana members' self-descriptions: self as space, self as weight, perfecting the self, and the social self. These four main metaphors represented discourse strategies, both to create a collective pro-ana identity and to enact an individual identity as pro-ana. In this article, I discuss the implications of these findings for the treatment of eating disorders.

  4. Expression, purification, crystallization and X-ray crystallographic studies of different redox states of the active site of thioredoxin 1 from the whiteleg shrimp Litopenaeus vannamei

    PubMed Central

    Campos-Acevedo, Adam A.; Garcia-Orozco, Karina D.; Sotelo-Mundo, Rogerio R.; Rudiño-Piñera, Enrique

    2013-01-01

    Thioredoxin (Trx) is a 12 kDa cellular redox protein that belongs to a family of small redox proteins which undergo reversible oxidation to produce a cystine disulfide bond through the transfer of reducing equivalents from the catalytic site cysteine residues (Cys32 and Cys35) to a disulfide substrate. In this study, crystals of thioredoxin 1 from the Pacific whiteleg shrimp Litopenaeus vannamei (LvTrx) were successfully obtained. One data set was collected from each of four crystals at 100 K and the three-dimensional structures of the catalytic cysteines in different redox states were determined: reduced and oxidized forms at 2.00 Å resolution using data collected at a synchrotron-radiation source and two partially reduced structures at 1.54 and 1.88 Å resolution using data collected using an in-house source. All of the crystals belonged to space group P3212, with unit-cell parameters a = 57.5 (4), b = 57.5 (4), c = 118.1 (8) Å. The asymmetric unit contains two subunits of LvTrx, with a Matthews coefficient (V M) of 2.31 Å3 Da−1 and a solvent content of 46%. Initial phases were determined by molecular replacement using the crystallographic model of Trx from Drosophila melanogaster as a template. In the present work, LvTrx was overexpressed in Escherichia coli, purified and crystallized. Structural analysis of the different redox states at the Trx active site highlights its reactivity and corroborates the existence of a dimer in the crystal. In the crystallographic structures the dimer is stabilized by several interactions, including a disulfide bridge between Cys73 of each LvTrx monomer, a hydrogen bond between the side chain of Asp60 of each monomer and several hydrophobic interactions, with a noncrystallographic twofold axis. PMID:23695560

  5. Expression, purification, crystallization and X-ray crystallographic studies of different redox states of the active site of thioredoxin 1 from the whiteleg shrimp Litopenaeus vannamei.

    PubMed

    Campos-Acevedo, Adam A; Garcia-Orozco, Karina D; Sotelo-Mundo, Rogerio R; Rudiño-Piñera, Enrique

    2013-05-01

    Thioredoxin (Trx) is a 12 kDa cellular redox protein that belongs to a family of small redox proteins which undergo reversible oxidation to produce a cystine disulfide bond through the transfer of reducing equivalents from the catalytic site cysteine residues (Cys32 and Cys35) to a disulfide substrate. In this study, crystals of thioredoxin 1 from the Pacific whiteleg shrimp Litopenaeus vannamei (LvTrx) were successfully obtained. One data set was collected from each of four crystals at 100 K and the three-dimensional structures of the catalytic cysteines in different redox states were determined: reduced and oxidized forms at 2.00 Å resolution using data collected at a synchrotron-radiation source and two partially reduced structures at 1.54 and 1.88 Å resolution using data collected using an in-house source. All of the crystals belonged to space group P3212, with unit-cell parameters a = 57.5 (4), b = 57.5 (4), c = 118.1 (8) Å. The asymmetric unit contains two subunits of LvTrx, with a Matthews coefficient (VM) of 2.31 Å(3) Da(-1) and a solvent content of 46%. Initial phases were determined by molecular replacement using the crystallographic model of Trx from Drosophila melanogaster as a template. In the present work, LvTrx was overexpressed in Escherichia coli, purified and crystallized. Structural analysis of the different redox states at the Trx active site highlights its reactivity and corroborates the existence of a dimer in the crystal. In the crystallographic structures the dimer is stabilized by several interactions, including a disulfide bridge between Cys73 of each LvTrx monomer, a hydrogen bond between the side chain of Asp60 of each monomer and several hydrophobic interactions, with a noncrystallographic twofold axis.

  6. Investigation of Some Potent Medicinal Plants of N.E.INDIA with Respect to Thermophysical, Chromatographic and Crystallographic Properties

    NASA Astrophysics Data System (ADS)

    Bora, M. N.; Kalita, Mahendra

    2010-06-01

    North East India is readily available of various kinds of medicinal plants. A lot of studies on thermophysical properties of plant leaves, fluids, stems and roots had already been made[3,4,8]. In the present studies of thermophysical properties, chromatographic and crystallographic properties of specific medicinal plant leaves (Azadirechta indica)A, (Vinca rosea)B, (Clerodrendrum colebrookianum)C, (Osimum sanctum)D and fruits (Chisocheton paniculatus) E, and (Cudrania javanensis) F have been made plant based drugs for curing for different chronic diseases. The thermophysical properties of these leaves and fruits have been studies with XRD, XRF, TG, DTG, DTA, and DSC thermograms. From weight loss(%), time and temperature variations, the Activation Energies of these medicinal plant samples have been computed. The thermal stability is found more for the fruits samples than that of the leave samples. Thermal behaviours of all six samples have shown hygroscopic behaviour. The results TG, DTG and DTA thermograms confirmed that all samples show similar dehydration and decomposition reactions and hydrophilic nature. Both chromatographic techniques thin layer (TLC) and Column chromatography have been used for separation of components of the mixtures of samples. From these methods of the fruit sample E a pure crystalline white solids have been identified and confirm them as (MK 01) α-isomer. Our interest to study the molecular and crystal structure of the sample E. The single crystal of (MK 01) is found to be orthorhombic cell with lattice parameters a = 10ṡ699(3)Å b = 15ṡ5100(4)Å c = 16ṡ626(4)Å α = 90° β = 90° γ = 90° with space group P212121 Again from fruit sample F a light yellow solid is isolated and on crystallization give crystalline solid MN-01 and MN-02 and it is confirmed that these two compounds are unsaturated isoflavonoids. The single crystal of MN-01 has been found monoclinic with lattice parameters a = 6.2374(11)Å, b = 8.4243(11)Å, c = 21

  7. Mode decomposition based on crystallographic symmetry in the band-unfolding method

    NASA Astrophysics Data System (ADS)

    Ikeda, Yuji; Carreras, Abel; Seko, Atsuto; Togo, Atsushi; Tanaka, Isao

    2017-01-01

    The band-unfolding method is widely used to calculate the effective band structures of a disordered system from its supercell model. The unfolded band structures show the crystallographic symmetry of the underlying structure, where the difference of chemical components and the local atomic relaxation are ignored. However, it has still been difficult to decompose the unfolded band structures into the modes based on the crystallographic symmetry of the underlying structure, and therefore detailed analyses of the unfolded band structures have been restricted. In this study, a procedure to decompose the unfolded band structures according to the small representations (SRs) of the little groups is developed. The decomposition is performed using the projection operators for SRs derived from the group representation theory. The current method is employed to investigate the phonon band structure of disordered face-centered-cubic Cu0.75Au0.25 , which has large variations of atomic masses and force constants among the atomic sites due to the chemical disorder. In the unfolded phonon band structure, several peculiar behaviors such as discontinuous and split branches are found in the decomposed modes corresponding to specific SRs. They are found to occur because different combinations of the chemical elements contribute to different regions of frequency.

  8. A proposed medium-term strategy for optical interferometry in space. Report to the ESA astronomy working group by the ESA Space Interferometry Study Team (SIST).

    NASA Astrophysics Data System (ADS)

    Noordam, J. E.; Bely, P. Y.; Faucherre, M.; Greenaway, A. H.; Merkle, F.; Perryman, M. A. C.; Roussel, P. H.; Vakili, F.; Volonté, S.; Weigelt, G. P.

    1990-08-01

    This report provides a summary of the scientific arguments leading to the requirements for space interferometry, both in terms of its astronomical objectives, and in view of the possibilities attainable from the ground. It is shown that, at optical wavelengths, space missions will be driven by the requirement to achieve diffraction limited images beyond the magnitude limits achievable from the ground. At ultraviolet and infrared wavelengths, similar considerations naturally apply but, in addition, other fundamental physical atmospheric properties enhance further the justification to go to space. It is shown that several issues, albeit important to the efficiency and applicability of both ground and space-based interferometry, are not critical to the scientific case and technological issues facing space interferometry. Amongst these topics are discussions of image reconstruction techniques (speckle, phase closure, etc.), and aperture distribution (redundant, non-redundant). Image restoration techniques and other technical issues have made rapid advances in the context of radio aperture synthesis and VLBI techniques, and, in this field, optical interferometry will be well placed to exploit these advances. There has also been considerable progress in methods, theory and results of speckle imaging from the ground.

  9. Crystallographic changes in lead zirconate titanate due to neutron irradiation

    SciTech Connect

    Henriques, Alexandra; Graham, Joseph T.; Landsberger, Sheldon; Ihlefeld, Jon F.; Brennecka, Geoff L.; Brown, Donald W.; Forrester, Jennifer S.; Jones, Jacob L.

    2014-11-15

    Piezoelectric and ferroelectric materials are useful as the active element in non-destructive monitoring devices for high-radiation areas. Here, crystallographic structural refinement (i.e., the Rietveld method) is used to quantify the type and extent of structural changes in PbZr{sub 0.5}Ti{sub 0.5}O{sub 3} after exposure to a 1 MeV equivalent neutron fluence of 1.7 × 10{sup 15} neutrons/cm{sup 2}. The results show a measurable decrease in the occupancy of Pb and O due to irradiation, with O vacancies in the tetragonal phase being created preferentially on one of the two O sites. The results demonstrate a method by which the effects of radiation on crystallographic structure may be investigated.

  10. Crystallographic changes in lead zirconate titanate due to neutron irradiation

    SciTech Connect

    Henriques, Alexandra; Graham, Joseph T.; Landsberger, Sheldon; Ihlefeld, Jon F.; Brennecka, Geoff L.; Brown, Donald W.; Forrester, Jennifer S.; Jones, Jacob L.

    2014-11-17

    Piezoelectric and ferroelectric materials are useful as the active element in non-destructive monitoring devices for high-radiation areas. Here, crystallographic structural refinement (i.e., the Rietveld method) is used to quantify the type and extent of structural changes in PbZr0.5Ti0.5O3 after exposure to a 1 MeV equivalent neutron fluence of 1.7 × 1015 neutrons/cm2. The results show a measurable decrease in the occupancy of Pb and O due to irradiation, with O vacancies in the tetragonal phase being created preferentially on one of the two O sites. Lastly, the results demonstrate a method by which the effects of radiation on crystallographic structure may be investigated.

  11. Crystallographic changes in lead zirconate titanate due to neutron irradiation

    DOE PAGES

    Henriques, Alexandra; Graham, Joseph T.; Landsberger, Sheldon; ...

    2014-11-17

    Piezoelectric and ferroelectric materials are useful as the active element in non-destructive monitoring devices for high-radiation areas. Here, crystallographic structural refinement (i.e., the Rietveld method) is used to quantify the type and extent of structural changes in PbZr0.5Ti0.5O3 after exposure to a 1 MeV equivalent neutron fluence of 1.7 × 1015 neutrons/cm2. The results show a measurable decrease in the occupancy of Pb and O due to irradiation, with O vacancies in the tetragonal phase being created preferentially on one of the two O sites. Lastly, the results demonstrate a method by which the effects of radiation on crystallographic structuremore » may be investigated.« less

  12. Crystallographic Transitions in Perovskite Crystals Observed with Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Castillo-Andaeta, F.; Mura-Mardones, J.; Cabrera, G. B.; Cabrera, A. L.; Altamirano-Busschots, L. A.

    2001-03-01

    We have studied the interaction of carbon dioxide with the surface of ferroelectric oxides such as barium titanate and potassium niobate. The surface chemistry of KNbO3 towards CO2 changes when the oxide particles become smaller than 100 microns. We have used Micro-Raman spectroscopy to determine if the structure of the grains change depending on their size and temperature. We have been able of observing crystallographic transition in small grains of the Perovskite with Raman spectroscopy. Small grains of 50 microns BaTiO3 undergo a transition at 133 degree C and small grains of 50 microns KNbO3 undergo a transition around 224 and 408 degrees C. A correlation between CO2 desorption and crystallographic changes can be observed. References: [1] A. L. Cabrera, F. Vargas and R. Zarate J. Phys. Chem. Sol. 55 (1994) 1303. [2] A. L. Cabrera, F. Vargas and J. J. Albers, Surf. Sci. 336 (1995) 280.

  13. Crystallographic data processing for free-electron laser sources

    SciTech Connect

    White, Thomas A. Barty, Anton; Stellato, Francesco; Holton, James M.; Kirian, Richard A.; Zatsepin, Nadia A.; Chapman, Henry N.

    2013-07-01

    A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show that the integration of partial reflections could be made to converge more quickly if the bandwidth of the X-rays were to be increased by a small amount or if a slight convergence angle were introduced into the incident beam.

  14. An alternative to the crystallographic reconstruction of austenite in steels

    SciTech Connect

    Bernier, Nicolas; Bracke, Lieven; Malet, Loïc; Godet, Stéphane

    2014-03-01

    An alternative crystallographic austenite reconstruction programme written in Matlab is developed by combining the best features of the existing models: the orientation relationship refinement, the local pixel-by-pixel analysis and the nuclei identification and spreading strategy. This programme can be directly applied to experimental electron backscatter diffraction mappings. Its applicability is demonstrated on both quenching and partitioning and as-quenched lath-martensite steels. - Highlights: • An alternative crystallographic austenite reconstruction program is developed. • The method combines a local analysis and a nuclei identification/spreading strategy. • The validity of the calculated orientation relationship is verified on a Q and P steel. • The accuracy of the reconstructed microtexture is investigated on a martensite steel.

  15. D-Side: A Facility and Workforce Planning Group Multi-criteria Decision Support System for Johnson Space Center

    NASA Technical Reports Server (NTRS)

    Tavana, Madjid

    2005-01-01

    "To understand and protect our home planet, to explore the universe and search for life, and to inspire the next generation of explorers" is NASA's mission. The Systems Management Office at Johnson Space Center (JSC) is searching for methods to effectively manage the Center's resources to meet NASA's mission. D-Side is a group multi-criteria decision support system (GMDSS) developed to support facility decisions at JSC. D-Side uses a series of sequential and structured processes to plot facilities in a three-dimensional (3-D) graph on the basis of each facility alignment with NASA's mission and goals, the extent to which other facilities are dependent on the facility, and the dollar value of capital investments that have been postponed at the facility relative to the facility replacement value. A similarity factor rank orders facilities based on their Euclidean distance from Ideal and Nadir points. These similarity factors are then used to allocate capital improvement resources across facilities. We also present a parallel model that can be used to support decisions concerning allocation of human resources investments across workforce units. Finally, we present results from a pilot study where 12 experienced facility managers from NASA used D-Side and the organization's current approach to rank order and allocate funds for capital improvement across 20 facilities. Users evaluated D-Side favorably in terms of ease of use, the quality of the decision-making process, decision quality, and overall value-added. Their evaluations of D-Side were significantly more favorable than their evaluations of the current approach. Keywords: NASA, Multi-Criteria Decision Making, Decision Support System, AHP, Euclidean Distance, 3-D Modeling, Facility Planning, Workforce Planning.

  16. The star formation histories of local group dwarf galaxies. I. Hubble space telescope/wide field planetary camera 2 observations

    SciTech Connect

    Weisz, Daniel R.; Dolphin, Andrew E.; Skillman, Evan D.; Holtzman, Jon; Gilbert, Karoline M.; Dalcanton, Julianne J.; Williams, Benjamin F.

    2014-07-10

    We present uniformly measured star formation histories (SFHs) of 40 Local Group (LG) dwarf galaxies based on color-magnitude diagram (CMD) analysis from archival Hubble Space Telescope imaging. We demonstrate that accurate SFHs can be recovered from CMDs that do not reach the oldest main sequence turn-off (MSTO), but emphasize that the oldest MSTO is critical for precisely constraining the earliest epochs of star formation. We find that: (1) the average lifetime SFHs of dwarf spheroidals (dSphs) can be approximated by an exponentially declining SFH with τ ∼ 5 Gyr; (2) lower luminosity dSphs are less likely to have extended SFHs than more luminous dSphs; (3) the average SFHs of dwarf irregulars (dIrrs), transition dwarfs, and dwarf ellipticals can be approximated by the combination of an exponentially declining SFH (τ ∼ 3-4 Gyr) for lookback ages >10-12 Gyr ago and a constant SFH thereafter; (4) the observed fraction of stellar mass formed prior to z = 2 ranges considerably (80% for galaxies with M < 10{sup 5} M{sub ☉} to 30% for galaxies with M > 10{sup 7} M{sub ☉}) and is largely explained by environment; (5) the distinction between 'ultra-faint' and 'classical' dSphs is arbitrary; (6) LG dIrrs formed a significantly higher fraction of stellar mass prior to z = 2 than the Sloan Digital Sky Survey galaxies from Leitner and the SFHs from the abundance matching models of Behroozi et al. This may indicate higher than expected star formation efficiencies at early times in low mass galaxies. Finally, we provide all the SFHs in tabulated electronic format for use by the community.

  17. Crystallographic texture of light tinplate coatings made in various electrolytes

    NASA Astrophysics Data System (ADS)

    Gburík, R.; Černík, M.; Leggat, R.; Vranec, P.

    2015-04-01

    Two electrolytic tinplating processes are currently used in Europe: PSA (based on phenolsulfonic acid) and MSA (based on methanesulfonic acid). The Halogen Process is used in other parts of the world. The electrolyte composition and process parameters affect the electrodeposit and ultimately the tinplate appearance and performance. In order to better understand the impact of electrolyte composition on the crystallographic texture of tin coating tinplate, light tin coatings on single reduced, continuously annealed (CA) tinplate produced in three electrolytes: Halogen, PSA and MSA were analyzed. The crystallographic texture of thin tin coating (<2.8gm-2) was analyzed by X-ray Diffraction and Electron Backscatter Diffraction. The effect of reflow (melting of the tin followed by rapid solidification) and ironing during drawn and wall ironed (DWI) can forming on the tin crystallography were evaluated. Both texture analysis by XRD and EBSD confirmed that all un-melted tin coatings, made in three different electrolytes, contain texture fibers. The effect of steel sheet crystallographic texture was investigated by comparing the tin crystallographic orientation on continuously annealed steel substrate (with α and γ fiber texture) versus batch annealed (BA) steel with a strong γ fiber texture. The main electrolytic parameters, current density and line speed, did not affect the texture formation of tin coating produced in MSA-based electrolyte within the commercial ranges. Un-melted tin coatings produced in the MSA-based electrolyte showed sharper texture than those produced in PSA and Halogen electrolytes. The FeSn2 alloy structure was not observed in un-melted tin coatings; however, it was detected after ironing in the DWI process.

  18. Atoms.inp Archive: Crystallographic Data from GSECARS

    DOE Data Explorer

    Newville, Matthew

    The Atoms.inp Archive is a collection of crystallographic data for use in XAFS analysis. The crystallographic data is stored as atoms.inp files, which contain all the information necessary to describe the crystal, and can be used by the program ATOMS to generate feff.inp files. These files can then be used by the FEFF program [See http://leonardo.phys.washington.edu/feff/] to calculate a theoretical XAFS spectrum for the crystal. This archive exists because it can take a considerable amount of time to locate a suitable reference for a model structure to use for making theoretical XAFS standards. Even then, references sometimes give non-standard or incomplete crystallographic notation that ATOMS has difficulty interpreting. All of this means that getting a reliable atoms.inp file can take quite a bit of effort. It is hoped that this collection of well-documented and well-tested atoms.inp files will eliminate much of the work in creating theoretical XAFS standards from FEFF. [Taken from http://cars9.uchicago.edu/~newville/adb/]. The collection currently has more than 200 crystal structures, 2748 data files, and it continues to expand. The collection is related to the UWXAFS Project [http://depts.washington.edu/uwxafs/] and to the work of the Consortium for Advanced Radiation Sources (CARS). After searching the Archive, a user may also choose to run the web version of ATOMS software.

  19. Crystallographically uniform arrays of ordered (In)GaN nanocolumns

    SciTech Connect

    Gačević, Ž. Bengoechea-Encabo, A.; Albert, S.; Calleja, E.

    2015-01-21

    In this work, through a comparative study of self-assembled (SA) and selective area grown (SAG) (In)GaN nanocolumn (NC) ensembles, we first give a detailed insight into improved crystallographic uniformity (homogeneity of crystallographic tilts and twists) of the latter ones. The study, performed making use of: reflective high energy electron diffraction, X-ray diffraction and scanning electron microscopy, reveals that unlike their SA counterparts, the ensembles of SAG NCs show single epitaxial relationship to both sapphire(0001) and Si(111) underlying substrates. In the second part of the article, making use of X-ray diffraction, we directly show that the selective area growth leads to improved compositional uniformity of InGaN NC ensembles. This further leads to improved spectral purity of their luminescence, as confirmed by comparative macro-photoluminescence measurements performed on SA and SAG InGaN NC ensembles. An improved crystallographic uniformity of NC ensembles facilitates their integration into optoelectronic devices, whereas their improved compositional uniformity allows for their employment in single-color optoelectronic applications.

  20. Asymmetrical quartz crystallographic fabrics formed during constrictional deformation

    NASA Astrophysics Data System (ADS)

    Sullivan, W. A.; Beane, R. J.

    2010-10-01

    Numerical simulations predict unique quartz crystallographic fabric patterns for plane strain, flattening, and constriction. Multiple studies support the predictions for plane strain and flattening. To test predictions for constriction, this paper analyzes five examples of quartz crystallographic fabrics from a 1-km-wide domain of L tectonites in the Pigeon Point high-strain zone, Klamath Mountains, California, U.S.A. These samples were deformed under greenschist- to amphibolite-facies conditions. Quartz c-axis fabrics are similar to the predicted double-girdle fabrics except that amphibolite-facies samples exhibit c-axis maxima and are distinctly asymmetrical about the elongation lineations. Activation of different slip systems combined with small deviations from pure constriction account for the c-axis maxima, and noncoaxial flow accounts for the fabric asymmetry. The simple-shear component is randomly oriented in geographic coordinates throughout the domain of L tectonites. These data confirm that numerical simulations predict the quartz c-axis fabric geometry developed during constriction for some deformation conditions, and they confirm the quartz a-axis patterns predicted for constriction for the first time. These data also demonstrate that the relationship between quartz crystallographic fabrics and strain geometry is not straightforward, and they indicate that a-axis fabrics may be more useful indicators of strain geometry variations.

  1. Separating the impact of group size, density, and enclosure size on broiler movement and space use at a decreasing perimeter to area ratio.

    PubMed

    Leone, Erin Hoerl; Christman, Mary C; Douglass, Larry; Estevez, Inma

    2010-01-01

    The goal of this study was to determine the impact of enclosure size on space use and movement patterns of domestic fowl (Gallus gallus domesticus), independent of group size and density. Research designed to estimate the effects of group size, density, or enclosure size involves inherent confounding between factors, clouding their individual effects. This experimental design enabled us to conduct multiple contrasts in order to tease apart the specific impacts. Treatments consisted of five combinations of three square enclosures: small (S; 1.5m(2)), medium (M; 3.0m(2)), and large (L; 4.5m(2)), and three group sizes of 10, 20, and 30 birds. We made comparisons while holding group size constant, holding density constant, and the third while maintaining a constant enclosure size. Nearest neighbor distances increased with enclosure size but appeared to be constrained by density. Net displacement and minimum convex polygons increased with enclosure size regardless of group size or density. We found no evidence of social restriction on space use. Results indicate that broilers adapted their use of space and movement patterns to the size of the enclosures, spreading out and utilizing a greater amount of space when it was available.

  2. Vibrational algorithms for quantitative crystallographic analyses of hydroxyapatite-based biomaterials: I, theoretical foundations.

    PubMed

    Pezzotti, Giuseppe; Zhu, Wenliang; Boffelli, Marco; Adachi, Tetsuya; Ichioka, Hiroaki; Yamamoto, Toshiro; Marunaka, Yoshinori; Kanamura, Narisato

    2015-05-01

    The Raman spectroscopic method has quantitatively been applied to the analysis of local crystallographic orientation in both single-crystal hydroxyapatite and human teeth. Raman selection rules for all the vibrational modes of the hexagonal structure were expanded into explicit functions of Euler angles in space and six Raman tensor elements (RTE). A theoretical treatment has also been put forward according to the orientation distribution function (ODF) formalism, which allows one to resolve the statistical orientation patterns of the nm-sized hydroxyapatite crystallite comprised in the Raman microprobe. Close-form solutions could be obtained for the Euler angles and their statistical distributions resolved with respect to the direction of the average texture axis. Polarized Raman spectra from single-crystalline hydroxyapatite and textured polycrystalline (teeth enamel) samples were compared, and a validation of the proposed Raman method could be obtained through confirming the agreement between RTE values obtained from different samples.

  3. H-bonded supramolecular assembly via proton transfer: Isolation, X-ray crystallographic characterization and SOD mimic activity of [Cu(dipic)2]2[PA-H]4·5H2O

    NASA Astrophysics Data System (ADS)

    Siddiqi, Zafar A.; Khalid, Mohd; Shahid, M.; Kumar, Sarvendra; Sharma, Prashant K.; Siddique, Armeen; Anjuli

    2013-02-01

    The title proton transfer complex was isolated from the reaction of CuCl2·2H2O with pyridine-2,6-dicarboxylic acid (dipic-H2) in presence of 3-amino-1-propanol (PA) under reflux condition. It was thoroughly characterized by FAB-mass, FT-IR, electronic (ligand field), EPR spectroscopic and X-ray crystallographic techniques. The complex crystallizes in the space group C1c1 of the monoclinic system. The unit cell parameters are, a = 17.247(5), b = 20.058(5) Å, c = 15.320(4) Å and β = 109.235(5)°. Extensive H-bonding between the complex anion [Cu(dipic)2]2- and the surrounding cations [PA-H]+ results in a 3D network, supported with additional π-π interactions of the ligand (dipic)2- neighboring units. The SOD mimic activity of the present complex was also examined using NBT assay.

  4. High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin.

    PubMed

    Jogl, Gerwald; Wang, Xiaoping; Mason, Sax A; Kovalevsky, Andrey; Mustyakimov, Marat; Fisher, Zöe; Hoffman, Christina; Kratky, Christoph; Langan, Paul

    2011-06-01

    The hydration of the coenzyme cob(II)alamin has been studied using high-resolution monochromatic neutron crystallographic data collected at room temperature to a resolution of 0.92 Å on the original D19 diffractometer with a prototype 4° × 64° detector at the high-flux reactor neutron source run by the Institute Laue-Langevin. The resulting structure provides hydrogen-bonding parameters for the hydration of biomacromolecules to unprecedented accuracy. These experimental parameters will be used to define more accurate force fields for biomacromolecular structure refinement. The presence of a hydrophobic bowl motif surrounded by flexible side chains with terminal functional groups may be significant for the efficient scavenging of ligands. The feasibility of extending the resolution of this structure to ultrahigh resolution was investigated by collecting time-of-flight neutron crystallographic data during commissioning of the TOPAZ diffractometer with a prototype array of 14 modular 2° × 21° detectors at the Spallation Neutron Source run by Oak Ridge National Laboratory.

  5. Reaction temperature variations on the crystallographic state of spinel cobalt aluminate.

    PubMed

    Taguchi, Minori; Nakane, Takayuki; Hashi, Kenjiro; Ohki, Shinobu; Shimizu, Tadashi; Sakka, Yoshio; Matsushita, Akiyuki; Abe, Hiroya; Funazukuri, Toshitaka; Naka, Takashi

    2013-05-21

    In this study, we report a rapid and simple technique for obtaining cobalt aluminate having a spinel structure. The products were prepared from a hydroxide precursor synthesized by coprecipitation of cobalt (Co(2+)) and aluminum (Al(3+)) nitrates with an alkaline solution. The chosen precursor enabled low temperature fabrication of cobalt aluminate with a spinel structure by sintering it for 2 hours at low temperatures (>400 °C). Crystallographic and thermal analyses suggest that the low-temperature-sintered products contain Co(3+) ions stabilized by chemisorbed water and/or hydroxide groups, which was not observed for products sintered at temperatures higher than 1000 °C. The color of the products turned from clear blue (Thenard's blue) to dark green when sintering temperatures were below 1000 °C. Magnetic quantities, Curie constants, and Weiss temperatures show a strong dependence on the sintering temperature. These findings suggest that there are mixed valent states, i.e. Co(2+) and Co(3+), and unique cation distributions at the different crystallographic sites in the spinel structure, especially in the products sintered at lower temperatures.

  6. High resolution neutron crystallographic studies of the hydration of coenzyme cob(II)alamin

    SciTech Connect

    Jogl, Gerwald; Wang, Xiaoping; Mason, Sax; Kovalevsky, Andrey; Mustyakimov, Marat; Fisher, Zoe; Hoffmann, Christina; Kratky, Christoph; Langan, Paul

    2011-01-01

    The hydration of coenzyme cob(II)alamin has been studied using high resolution monochromatic neutron crystallographic data collected at room temperature to a resolution of surrounded by flexible side chains with terminal functional groups may be significant for 0.92 on the original diffractometer D19 with a prototype 4o x 64o detector at the high-flux reactor neutron source run by the Institute Laue Langevin. The resulting structure provides H bonding parameters for the hydration of biomacromolecules to unprecedented accuracy. These experimental parameters will be used to define more accurate force-fields for biomacromolecular structure refinement. The presence of a hydrophobic bowl motif efficient scavenging of ligands. The feasibility of extending the resolution of this structure to ultra high resolution was investigated by collecting time-of-flight neutron crystallographic data on diffractometer TOPAZ with a prototype array of 14 modular 21o x 21o detectors at the Spallation Neutron Source run by Oak Ridge National Laboratory.

  7. 36 CFR 1280.85 - What space in the National Archives at College Park is available for use by non-NARA groups and...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 36 Parks, Forests, and Public Property 3 2011-07-01 2011-07-01 false What space in the National Archives at College Park is available for use by non-NARA groups and organizations? 1280.85 Section 1280.85 Parks, Forests, and Public Property NATIONAL ARCHIVES AND RECORDS ADMINISTRATION NARA FACILITIES USE...

  8. 36 CFR 1280.85 - What space in the National Archives at College Park is available for use by non-NARA groups and...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 36 Parks, Forests, and Public Property 3 2010-07-01 2010-07-01 false What space in the National Archives at College Park is available for use by non-NARA groups and organizations? 1280.85 Section 1280.85 Parks, Forests, and Public Property NATIONAL ARCHIVES AND RECORDS ADMINISTRATION NARA FACILITIES USE...

  9. "Con Café, Compañerismo, y Calidad": Latina Women Fashioning a Writing Group into a Space of Praxis and Belonging

    ERIC Educational Resources Information Center

    Hurtig, Janise

    2016-01-01

    This article explores the spatial practices through which a group of Mexican immigrant women, participants in a school-based writing workshop I facilitated for four years, molded and gave meaning to our weekly writing routine to foster inclusivity as the basis for collective teaching and learning--creating what I refer to as a space of praxis and…

  10. Crystallization and preliminary X-ray crystallographic analysis of α-glucosidase HaG from Halomonas sp. strain H11.

    PubMed

    Shen, Xing; Saburi, Wataru; Gai, Zuo-Qi; Komoda, Keisuke; Yu, Jian; Ojima-Kato, Teruyo; Kido, Yusuke; Matsui, Hirokazu; Mori, Haruhide; Yao, Min

    2014-04-01

    The α-glucosidase HaG from the halophilic bacterium Halomonas sp. strain H11 catalyzes the hydrolysis of the glucosidic linkage at the nonreducing end of α-glucosides, such as maltose and sucrose, to release α-glucose. Based on its amino-acid sequence, this enzyme is classified as a member of glycoside hydrolase family 13. HaG has three unique characteristics: (i) a very narrow substrate specificity, almost exclusively hydrolyzing disaccharides; (ii) activation by monovalent cations, such as K(+), Rb(+), Cs(+) and NH4(+); and (iii) high transfer activity of the glucose moiety to the OH group of low-molecular-weight compounds, including glycerol and 6-gingerol. Crystallographic studies have been performed in order to understand these special features. An expression vector was constructed and recombinant HaG protein was overexpressed, purified and crystallized. A data set to 2.15 Å resolution was collected and processed. The crystal belonged to space group P212121, with unit-cell parameters a = 60.2, b = 119.2, c = 177.2 Å. The structure has been determined by molecular replacement using the isomaltulose synthase PalI as the search model (PDB entry 1m53).

  11. Crystallization and preliminary X-ray crystallographic analysis of α-glucosidase HaG from Halomonas sp. strain H11

    PubMed Central

    Shen, Xing; Saburi, Wataru; Gai, Zuo-Qi; Komoda, Keisuke; Yu, Jian; Ojima-Kato, Teruyo; Kido, Yusuke; Matsui, Hirokazu; Mori, Haruhide; Yao, Min

    2014-01-01

    The α-glucosidase HaG from the halophilic bacterium Halomonas sp. strain H11 catalyzes the hydrolysis of the glucosidic linkage at the nonreducing end of α-­glucosides, such as maltose and sucrose, to release α-glucose. Based on its amino-acid sequence, this enzyme is classified as a member of glycoside hydrolase family 13. HaG has three unique characteristics: (i) a very narrow substrate specificity, almost exclusively hydrolyzing disaccharides; (ii) activation by monovalent cations, such as K+, Rb+, Cs+ and NH4 +; and (iii) high transfer activity of the glucose moiety to the OH group of low-molecular-weight compounds, including glycerol and 6-gingerol. Crystallographic studies have been performed in order to understand these special features. An expression vector was constructed and recombinant HaG protein was overexpressed, purified and crystallized. A data set to 2.15 Å resolution was collected and processed. The crystal belonged to space group P212121, with unit-cell parameters a = 60.2, b = 119.2, c = 177.2 Å. The structure has been determined by molecular replacement using the isomaltulose synthase PalI as the search model (PDB entry 1m53). PMID:24699739

  12. A normalized family of representations of the group of motions of a Euclidean space and the inverse problem of the representation theory of this group

    SciTech Connect

    Ismagilov, R S; Sultanov, Sh Sh

    2004-12-31

    There exists a well-known holomorphic family T{sup {lambda}} of representations of the isometry group of R such that T{sup -{lambda}}{approx}T{sup {lambda}} for {lambda}{ne}0. This paper presents a holomorphic family V{sub R}{sup {lambda}}, |{lambda}|

  13. Crystallographic structure of the human leukocyte antigen DRA, DRB3*0101: models of a directional alloimmune response and autoimmunity.

    PubMed

    Parry, Christian S; Gorski, Jack; Stern, Lawrence J

    2007-08-10

    We describe structural studies of the human leukocyte antigen DR52a, HLA-DRA/DRB3*0101, in complex with an N-terminal human platelet integrin alphaII(B)betaIII glycoprotein peptide which contains a Leu/Pro dimorphism. The 33:Leu dimorphism is the epitope for the T cell directed response in neonatal alloimmune thrombocytopenia and post-transfusion purpura in individuals with the alphaII(B)betaIII 33:Pro allele, and defines the unidirectional alloimmune response. This condition is always associated with DR52a. The crystallographic structure has been refined to 2.25 A. There are two alphabeta heterodimers to the asymmetric unit in space group P4(1)2(1)2. The molecule is characterized by two prominent hydrophobic pockets at either end of the peptide binding cleft and a deep, narrower and highly charged P4 opening underneath the beta 1 chain. Further, the peptide in the second molecule displays a sharp upward turn after pocket P9. The structure reveals the role of pockets and the distinctive basic P4 pocket, shared by DR52a and DR3, in selecting their respective binding peptide repertoire. We observe an interesting switch in a residue from the canonically assigned pocket 6 seen in prior class II structures to pocket 4. This occludes the P6 pocket helping to explain the distinctive "1-4-9" peptide binding motif. A beta57 Asp-->Val substitution abrogates the salt-bridge to alpha76 Arg and along with a hydrophobic beta37 is important in shaping the P9 pocket. DRB3*0101 and DRB1*0301 belong to an ancestral haplotype and are associated with many autoimmune diseases linked to antigen presentation, but whereas DR3 is susceptible to type 1 diabetes DR52a is not. This dichotomy is explored for clues to the disease.

  14. Crystallization and preliminary crystallographic analysis of GanB, a GH42 intracellular β-galactosidase from Geobacillus stearothermophilus.

    PubMed

    Solomon, Hodaya V; Tabachnikov, Orly; Feinberg, Hadar; Govada, Lata; Chayen, Naomi E; Shoham, Yuval; Shoham, Gil

    2013-10-01

    Geobacillus stearothermophilus T-6 is a Gram-positive thermophilic soil bacterium that contains a multi-enzyme system for the utilization of plant cell-wall polysaccharides, including xylan, arabinan and galactan. The bacterium uses a number of endo-acting extracellular enzymes that break down the high-molecular-weight polysaccharides into decorated oligosaccharides. These oligosaccharides enter the cell and are further hydrolyzed into sugar monomers by a set of intracellular glycoside hydrolases. One of these intracellular degrading enzymes is GanB, a glycoside hydrolase family 42 β-galactosidase capable of hydrolyzing short β-1,4-galactosaccharides to galactose. GanB and related enzymes therefore play an important part in the hemicellulolytic utilization system of many microorganisms which use plant biomass for growth. The interest in the biochemical characterization and structural analysis of these enzymes stems from their potential biotechnological applications. GanB from G. stearothermophilus T-6 has recently been cloned, overexpressed, purified, biochemically characterized and crystallized in our laboratory as part of its complete structure-function study. The best crystals obtained for this enzyme belong to the primitive orthorhombic space group P2₁2₁2₁, with average crystallographic unit-cell parameters of a=71.84, b=181.35, c=196.57 Å. Full diffraction data sets to 2.45 and 2.50 Å resolution have been collected for both the wild-type enzyme and its E323A nucleophile catalytic mutant, respectively, as measured from flash-cooled crystals at 100 K using synchrotron radiation. These data are currently being used for the full three-dimensional crystal structure determination of GanB.

  15. Overexpression, crystallization and preliminary X-ray crystallographic analysis of the variable lymphocyte receptor 2913 ectodomain fused with internalin B

    PubMed Central

    Lee, Ji Yeon; Kim, Hyoun Sook; Baek, In Wha; Back, Jang Mi; Han, Mi Ra; Kong, Sun-Young; Kim, Ji Hyeon; Kirchdoerfer, Robert N.; Kim, Jae-Ouk; Cooper, Max D.; Wilson, Ian A.; Kim, Hyun-Jung; Han, Byung Woo

    2013-01-01

    In jawless vertebrates, variable lymphocyte receptors (VLRs) play a crucial role in the recognition of antigens as part of the adaptive immune system. Leucine-rich repeat (LRR) modules and the highly variable insert (HVI) of VLRs contribute to the specificity and diversity of antigen recognition. VLR2913, the antigen of which is not known, contains the same HVI amino-acid sequence as that of VLR RBC36, which recognizes the H-trisaccharide from human blood type O erythrocytes. Since the HVI sequence is rarely identical among all known VLRs, identification of the antigen for VLR2913 and the main contributing factors for antigen recognition based on a comparison of VLR2913 and VLR RBC36 has been attempted. To initiate and facilitate this structural approach, the ectodomain of VLR2913 was fused with the N-terminal domain of internalin B (InlB-VLR2913-ECD). Three amino-acid residues on the concave surface of the LRR modules of InlB-VLR2913-ECD were mutated, considering important residues for hydrogen bonds in the recognition of H-trisaccharide by VLR RBC36. InlB-VLR2913-ECD was overexpressed in Escherichia coli and was crystallized at 295 K using the sitting-drop vapour-diffusion method. X-ray diffraction data were collected to 2.04 Å resolution and could be indexed in the tetragonal space group P41212 (or P43212), with unit-cell parameters a = 91.12, b = 91.12, c = 62.87 Å. Assuming that one monomer molecule was present in the crystallographic asymmetric unit, the calculated Matthews coefficient (V M) was 2.75 Å3 Da−1 and the solvent content was 55.2%. Structural determination of InlB-VLR2913-ECD by molecular replacement is in progress. PMID:23295483

  16. Crystallographic Structure of the Human Leukocyte Antigen DRA, DRB3*0101: Models of a Directional Alloimmune Respone and Autoimmunity

    SciTech Connect

    Parry,C.; Gorski, J.; Stern, L.

    2007-01-01

    We describe structural studies of the human leukocyte antigen DR52a, HLA-DRA/DRB3*0101, in complex with an N-terminal human platelet integrin {alpha}II{sub B}{beta}III glycoprotein peptide which contains a Leu/Pro dimorphism. The 33:Leu dimorphism is the epitope for the T cell directed response in neonatal alloimmune thrombocytopenia and post-transfusion purpura in individuals with the {alpha}II{sub B}{beta}III 33:Pro allele, and defines the unidirectional alloimmune response. This condition is always associated with DR52a. The crystallographic structure has been refined to 2.25 {angstrom}. There are two {alpha}{beta} heterodimers to the asymmetric unit in space group P4{sub 1}2{sub 1}2. The molecule is characterized by two prominent hydrophobic pockets at either end of the peptide binding cleft and a deep, narrower and highly charged P4 opening underneath the beta 1 chain. Further, the peptide in the second molecule displays a sharp upward turn after pocket P9. The structure reveals the role of pockets and the distinctive basic P4 pocket, shared by DR52a and DR3, in selecting their respective binding peptide repertoire. We observe an interesting switch in a residue from the canonically assigned pocket 6 seen in prior class II structures to pocket 4. This occludes the P6 pocket helping to explain the distinctive '1-4-9' peptide binding motif. A {beta}57 Asp {yields} Val substitution abrogates the salt-bridge to {alpha}76 Arg and along with a hydrophobic {beta}37 is important in shaping the P9 pocket. DRB3*0101 and DRB1*0301 belong to an ancestral haplotype and are associated with many autoimmune diseases linked to antigen presentation, but whereas DR3 is susceptible to type 1 diabetes DR52a is not. This dichotomy is explored for clues to the disease.

  17. Group-theoretical description of domain and phase boundaries in crystalline solids

    NASA Astrophysics Data System (ADS)

    Zieliński, Piotr

    1990-06-01

    The theory is reviewed of domains and domain boundaries arising in phase transitions accompanied by symmetry breaking. Conclusions concerning the number, the crystallographic type and the spatial orientation of coherent interfaces between crystals of the same structure (domain boundaries) and between different structures of the same material (interphase boundaries) are presented in terms of the space group theory and of the Landau theory of phase transitions. The application of the two-dimensional space groups and the diperiodic groups in three dimensions to the discussed objects is described. The conditions for the coexistence of domains and phases without macroscopic stress are given. An example of the group-theoretical analysis of domain structure is given for a real material: NaO 2.

  18. Activity budget, diet, and use of space by two groups of squirrel monkeys (Saimiri sciureus) in eastern Amazonia.

    PubMed

    Pinheiro, Tatyana; Ferrari, Stephen F; Lopes, Maria Aparecida

    2013-07-01

    Squirrel monkeys (Saimiri spp.) are widely distributed in the Amazon basin. This study describes the ecological and behavioral patterns of two social groups of S. sciureus in forests adjacent to the Tucuruí hydroelectric reservoir in eastern Amazonia, including range size, activity budgets, and composition of the diet. The groups were monitored at Base 4 (group B4) and Germoplasma Island (group GI). Quantitative behavioral data were collected using instantaneous scan sampling to record behavior, substrate use, and height. Home ranges were delimited using a GPS to determine group position after each 50 m of movement. Home ranges were 75.0 ha for group B4 (39 members) and 77.5 ha for group GI (32 members). The use of vertical strata was well defined, with a marked preference for the middle and lower levels of the canopy. The activity budgets of both groups were typical of those of other squirrel monkeys and were dominated by foraging (B4 = 48.7 %; GI = 49.6 %), moving (both groups 28.9 %), and feeding (B4 = 14.6 %; GI = 12.4 %). Resting was rare (B4 = 3.5 %; GI = 2.6 %) and less common than social behavior (B4 = 4.3 %; GI = 6.4 %). The diet of both groups was dominated by plant material (B4 = 70.7 % of feeding records; GI = 71.4 %), which is in contrast with the more insectivorous diets recorded for Saimiri at other sites. Group GI spent more time foraging during the dry season, whereas group B4 spent more time in the rainy season when the consumption of fruit increased (significantly, in the case of group GI). The less insectivorous diet of these groups may be due to a number of factors, including the unique habitat configuration at the site and reduced hydrological stress due to the proximity of the reservoir.

  19. Bifurcation Diagrams and Quotient Topological Spaces Under the Action of the Affine Group of a Family of Planar Quadratic Vector Fields

    NASA Astrophysics Data System (ADS)

    Cerba Diaconescu, Oxana; Schlomiuk, Dana; Vulpe, Nicolae

    In this article, we consider the class QSL4{u +vc+w^c, ∞ } of all real quadratic differential systems (dx)/(dt) = p(x, y), (dy)/(dt) = q(x, y) with gcd(p, q) = 1, having invariant lines of total multiplicity four and two complex and one real infinite singularities. We first construct compactified canonical forms for the class QSL4{u +vc+w^c, ∞ } so as to include limit points in the 12-dimensional parameter space of this class. We next construct the bifurcation diagrams for these compactified canonical forms. These diagrams contain many repetitions of phase portraits and we show that these are due to many symmetries under the group action. To retain the essence of the dynamics we finally construct the quotient spaces under the action of the group G = Aff(2, ℝ) × ℝ* of affine transformations and time homotheties and we place the phase portraits in these quotient spaces. The final diagrams retain only the necessary information to capture the dynamics under the motion in the parameter space as well as under this group action. We also present here necessary and sufficient conditions for an affine line to be invariant of multiplicity k for a quadratic system.

  20. Substructures of the (252) ferrous martensite and their crystallographic significance

    SciTech Connect

    Wang Shidao |; Hei Zukun

    1999-04-23

    Many ferrous martensites have been found to possess a macroscopically invariant habit plane close to (252){sub f} and to exhibit complex and variable substructures that cannot be not only satisfactorily explained but also fully characterized so far. The present work attempts to examine the mechanism of occurrence of the complex substructures and their correlation to other crystallographic properties, esp. to the shape strain, on the basis of a new theory. The theory describes the atomic movements in the lattice change represented with the Bain distortion in the past.

  1. 107 Range Commanders Council Meteorology Group Meeting (RCC-MG): NASA Marshall Space Flight Center Range Report

    NASA Technical Reports Server (NTRS)

    Roberts, Barry C.

    2016-01-01

    The following is a summary of the major meteorological/atmospheric projects and research that have been or currently are being accomplished at Marshall Space Flight Center (MSFC). Listed below are highlights of work done during the past 6 months in the Engineering Directorate (ED) and in the Science and Mission Systems Office (ZP).

  2. Talk in Blended-Space Speech Communities: An Exploration of Discursive Practices of a Professional Development Group

    ERIC Educational Resources Information Center

    Garvin, Tabitha Ann

    2011-01-01

    This study is an exploration of alternative teacher professional development. While using symbolic interactionism for a research lens, it characterizes the discursive practices commonly found in formal, informal, and blended-space speech communities based on the talk within a leadership-development program comprised of five female, church-based…

  3. Group-theoretical approach to the construction of bases in 2{sup n}-dimensional Hilbert space

    SciTech Connect

    Garcia, A.; Romero, J. L.; Klimov, A. B.

    2011-06-15

    We propose a systematic procedure to construct all the possible bases with definite factorization structure in 2{sup n}-dimensional Hilbert space and discuss an algorithm for the determination of basis separability. The results are applied for classification of bases for an n-qubit system.

  4. International summer school on macromolecular crystallographic computing. Final report

    SciTech Connect

    1998-08-01

    The School was the seventh in a series of International Union of Crystallography (IUCr) Crystallographic Symposia. The format of the School was formal lectures in the morning, tutorials in the afternoon, and software demonstrations and more lectures in the evening. The full program which left both the organizers and attendees exhausted, reflects the current state of excitement in the field of macromolecular structure determination using the technique of X-ray crystallography. The new and improved technologies and techniques described in these Proceedings are contributing to that growth and at the same time, as pointed out in the paper given by Sussman, creating challenges for the Protein Data Bank (PDB). As the School progressed, the authors were struck by the similarities to events which took place in small molecule crystallography beginning some 20 to 25 years ago. Growth then was fueled by the advent of new algorithms, affordable computer hardware, and good software. So it is today for macromolecular crystallography, but with the added bonus of the Internet which is changing how scientist conduct their research. Flack presented this view as part of his on-going contribution to how crystallographers use the Internet. After presentations discussing structures en masse they returned to the more traditional mode of presentation which parallels the determination of a single macromolecular structure: data collection -- phasing -- model building and visualization -- refinement.

  5. Crystallographic investigation of grain selection during initial solidification

    NASA Astrophysics Data System (ADS)

    Esaka, H.; Kataoka, Y.; Shinozuka, K.

    2016-03-01

    Normally, macroscopic solidified structure consists of chill, columnar and equiaxed zones. In a chill zone, many fine grains nucleate on the mold surface and grow their own preferred growth direction. Only a few of them continue to grow because of grain selection. In order to understand the grain selection process, crystallographic investigation has been carried out in the zone of initial solidification in this study. 10 g of Al-6 wt%Si alloy was melted at 850 °C and poured on the thick copper plate. Longitudinal cross section of the solidified shell was observed by a SEM and analyzed by EBSD. The result of EBSD mapping reveals that crystallographic orientation was random in the range of initial solidification. Further, some grains are elongated along their <100> direction. Columnar grains, whose growth directions are almost parallel to the heat flow direction, develop via grain selection. Here, a dendrite whose growth direction is close to the heat flow direction overgrows the other dendrite whose growth direction is far from the heat flow direction. However, sometimes we observed that dendrite, whose zenith angle is large, overgrew the other dendrite. It can be deduced that the time of nucleation on the mold surface is not constant.

  6. Crystallographic Study of the LUMI Intermediate of Squid Rhodopsin.

    PubMed

    Murakami, Midori; Kouyama, Tsutomu

    2015-01-01

    Upon absorption of light, the retinal chromophore in rhodopsin isomerizes from the 11-cis to the trans configuration, initiating a photoreaction cycle. The primary photoreaction state, bathorhodopsin (BATHO), relaxes thermally through lumirhodopsin (LUMI) into a photoactive state, metarhodopsin (META), which stimulates the conjugated G-protein. Previous crystallographic studies of squid and bovine rhodopsins have shown that the structural change in the primary photoreaction of squid rhodopsin is considerably different from that observed in bovine rhodopsin. It would be expected that there is a fundamental difference in the subsequent thermal relaxation process between vertebrate and invertebrate rhodopsins. In this work, we performed crystallographic analyses of the LUMI state of squid rhodopsin using the P62 crystal. When the crystal was illuminated at 100 K with blue light, a half fraction of the protein was converted into BATHO. This reaction state relaxed into LUMI when the illuminated crystal was warmed in the dark to 170 K. It was found that, whereas trans retinal is largely twisted in BATHO, it takes on a more planar configuration in LUMI. This relaxation of retinal is accompanied by reorientation of the Schiff base NH bond, the hydrogen-bonding partner of which is switched to Asn185 in LUMI. Unlike bovine rhodopsin, the BATHO-to-LUMI transition in squid rhodopsin was accompanied by no significant change in the position/orientation of the beta-ionone ring of retinal.

  7. Incorporating crystallographic orientation in the development of resonant ultrasound spectroscopy

    NASA Astrophysics Data System (ADS)

    Adebisi, R. A.; Sathish, S.; Shade, P. A.

    2017-02-01

    Resonant ultrasound spectroscopy (RUS) measures the mechanical resonance of solids and uses the resonance frequencies to extract a complete set of elastic constants of the solid material. One of the advantages of the RUS method is its applicability to small single crystals. In the past two decades, the RUS technique has gained more acceptance as a nondestructive method to measure elastic properties. The inherent assumptions in the conventional RUS algorithm include free boundary condition on the specimen faces and the faces of the specimens are normal/parallel to the principal crystallographic axes. This assumption is fulfilled through a time consuming procedure that typically involves multiple iterations of sample cutting and inspection using an x-ray Laue method. Such an intensive method is not suitable for many samples in engineering applications. To estimate the elastic constants of such samples, a modified RUS algorithm has been developed to incorporate the sample crystallographic orientation expressed in terms of Euler angles. This modified RUS algorithm has been applied to estimate the elastic constants of cubic and hexagonal crystal structure samples with known orientation. The obtained values are comparable to literature values. With the incorporation of crystal orientation into the RUS algorithm, the elastic constants of samples with random crystal orientation were obtained.

  8. Crystallographic alignment of high-density gallium nitride nanowire arrays.

    PubMed

    Kuykendall, Tevye; Pauzauskie, Peter J; Zhang, Yanfeng; Goldberger, Joshua; Sirbuly, Donald; Denlinger, Jonathan; Yang, Peidong

    2004-08-01

    Single-crystalline, one-dimensional semiconductor nanostructures are considered to be one of the critical building blocks for nanoscale optoelectronics. Elucidation of the vapour-liquid-solid growth mechanism has already enabled precise control over nanowire position and size, yet to date, no reports have demonstrated the ability to choose from different crystallographic growth directions of a nanowire array. Control over the nanowire growth direction is extremely desirable, in that anisotropic parameters such as thermal and electrical conductivity, index of refraction, piezoelectric polarization, and bandgap may be used to tune the physical properties of nanowires made from a given material. Here we demonstrate the use of metal-organic chemical vapour deposition (MOCVD) and appropriate substrate selection to control the crystallographic growth directions of high-density arrays of gallium nitride nanowires with distinct geometric and physical properties. Epitaxial growth of wurtzite gallium nitride on (100) gamma-LiAlO(2) and (111) MgO single-crystal substrates resulted in the selective growth of nanowires in the orthogonal [1\\[Evec]0] and [001] directions, exhibiting triangular and hexagonal cross-sections and drastically different optical emission. The MOCVD process is entirely compatible with the current GaN thin-film technology, which would lead to easy scale-up and device integration.

  9. A scientific program for infrared, submillimeter and radio astronomy from space: A report by the Management Operations Working Group

    NASA Technical Reports Server (NTRS)

    1989-01-01

    Important and fundamental scientific progress can be attained through space observations in the wavelengths longward of 1 micron. The formation of galaxies, stars, and planets, the origin of quasars and the nature of active galactic nuclei, the large scale structure of the Universe, and the problem of the missing mass, are among the major scientific issues that can be addressed by these observations. Significant advances in many areas of astrophysics can be made over the next 20 years by implementing the outlined program. This program combines large observatories with smaller projects to create an overall scheme that emphasized complementarity and synergy, advanced technology, community support and development, and the training of the next generation of scientists. Key aspects of the program include: the Space Infrared Telescope Facility; the Stratospheric Observatory for Infrared Astronomy; a robust program of small missions; and the creation of the technology base for future major observatories.

  10. Transport Properties of Crystallographically Aligned Heterostructures of Graphene and Hexagonal Boron Nitride

    NASA Astrophysics Data System (ADS)

    Wang, Peng; Cheng, Bin; Miao, Tengfei; Martynov, Oleg; Bockrath, Marc

    2014-03-01

    Graphene and hexagonal boron nitride (hBN) heterostructures have been heavily studied due to graphene's high electronic mobility in this system. Hexagonal BN also shows possibilities to alter graphene's electronic properties. Recently several research groups have demonstrated accurate placement of graphene on hBN with crystallographic alignment. Due to the resulting superlattice formed in the graphene/hBN heterostructures, an energy gap, secondary Dirac Points, and Hofstadter quantization in a magnetic field have been observed. However, many aspects of the electronic properties of graphene/hBN heterostructures remain unexplored. Using aligned layer transfer we are able to produce graphene/hBN heterostructures with 1 degree alignment accuracy, and measure the transport properties of the resulting systems. We will discuss our latest transport data, which contribute towards a greater understanding the electron motion in the graphene/hBN interface.

  11. XAFS and crystallographic studies of Ni(II) porphyrins in single crystals and in solution

    SciTech Connect

    Renner, M.W.; Furenlid, L.R.; Barkigia, K.M.; Fajer, J.

    1996-09-01

    Abstract. Nickel porphyrins serve as models for the active sites of several biological processes. Crystallographic and EXAFS results for a Ni meso-tetrapropyl porphyrin (NiTPrP) yield different Ni-N distances in solution and in the solid state. The Ni-N distances determined by single crystal polarized XAS and X-ray diffraction agree well. Polarized XANES experiments further establish that the pre-edge feature observed in square planar Ni(II) complexes is a ls-4pz transition. The single crystal and solution EXAFS results demonstrate that conformational variations of the porphyrin macrocycle can readily be imposed by environmental and/or packing forces and can thereby modulate the chemical and physical properties of porphyrinic chromophores and prosthetic groups.

  12. A "safe space" for learning and reflection: one school's design for continuity with a peer group across clinical clerkships.

    PubMed

    Chou, Calvin L; Johnston, C Bree; Singh, Bobby; Garber, Jonathan D; Kaplan, Elizabeth; Lee, Kewchang; Teherani, Arianne

    2011-12-01

    The value of continuity in medical education, particularly during clerkships, is increasingly recognized. Previous clerkship-based models have described changes that emphasize continuity in patient care, learner supervision, and curriculum. The creation of continuous student peer groups can foster interactions that enhance mutual support through uncomfortable professional transitions during the clerkship years. Here, the authors describe a third-year clerkship model based at the San Francisco Veterans Affairs (VA) Medical Center called VA Longitudinal Rotations (VALOR), designed explicitly to establish a supportive learning environment for small peer groups.Seven groups of medical students (42 total) completed VALOR across three academic years between 2007 and 2009. On clerkships during VALOR, one hour per week was designated for faculty-facilitated sessions amongst peer groups. Students' perceptions of peer group support and overall program satisfaction were determined with immediate post surveys and focus groups at the end of VALOR, and with follow-up surveys 5 to 27 months after completing VALOR. Students strongly valued several elements of VALOR peer groups, including support through clerkship challenges, meeting for facilitated reflection, and appreciating patient experiences across the continuum of care. Students' appreciation for their peer group experiences persisted well after the conclusion of VALOR. VALOR students performed the same as or better than traditional clerkship students on knowledge and skill-based outcomes. The authors demonstrate that their third-year clerkship program using peer groups has built supportive learning networks and facilitated reflection, allowing students to develop critical professional skills. Student communication around patient care was also feasible and highly valued.

  13. Arginine Kinase. Joint Crystallographic & NMR RDC Analyses link Substrate-Associated Motions to Intrinsic Flexibility

    PubMed Central

    Niu, Xiaogang; Brüschweiler-Li, Lei; Davulcu, Omar; Skalicky, Jack J.; Brüschweiler, Rafael; Chapman, Michael S.

    2010-01-01

    The phosphagen kinase family, including creatine and arginine kinases, catalyze the reversible transfer of a “high energy” phosphate between ATP and a phospho-guanidino substrate. They have become a model for the study of both substrate-induced conformational change and intrinsic protein dynamics. Prior crystallographic studies indicated large substrate-induced domain rotations, but differences among a recent set of arginine kinase structures was interpreted as a plastic deformation. Here, the structure of Limulus substrate-free arginine kinase is refined against high resolution crystallographic data and compared quantitatively with NMR chemical shifts and residual dipolar couplings (RDCs). This demonstrates the feasibility of this type of RDC analysis of proteins that are large by NMR standards (42 kDa), and illuminates the solution structure, free from crystal-packing constraints. Detailed comparison of the 1.7 Å resolution substrate-free crystal structure against the 1.2 Å transition state analog complex shows large substrate-induced domain motions which can be broken down into movements of smaller quasi-rigid bodies. The solution state structure of substrate-free arginine kinase is most consistent with an equilibrium of substrate-free and –bound structures, with the substrate-free form dominating, but with varying displacements of the quasi-rigid groups. Rigid-group rotations evident from the crystal structures are about axes previously associated with intrinsic millisecond dynamics using NMR relaxation dispersion. Thus, “substrate-induced” motions are along modes that are intrinsically flexible in the substrate-free enzyme, and likely involve some degree of conformational selection. PMID:21075117

  14. OAST Space Theme Workshop. Volume 3: Working Group Summary. 5: Propulsion (P-1). A. Summary Statement. B. Technology Needs (Form 1). C. Priority Assessments (Form 2)

    NASA Technical Reports Server (NTRS)

    1976-01-01

    All themes require some form of advanced propulsion capabilities to achieve their stated objectives. Requirements cover a broad spectrum ranging from a new generation of heavy lift launch vehicles to low thrust, long lift system for on-orbit operations. The commonality extant between propulsive technologies was established and group technologies were grouped into vehicle classes by functional capability. The five classes of launch vehicles identified by the space transportation theme were augmented with a sixth class, encompassing planetary and on-orbit operations. Propulsion technologies in each class were then ranked, and assigned priority numbers. Prioritized technologies were matched to theme requirements.

  15. High-level expression, purification, crystallization and preliminary X-ray crystallographic studies of the receptor binding domain of botulinum neurotoxin serotype D

    SciTech Connect

    Zhang, Yanfeng; Gao, Xiaoli; Qin, Lin; Buchko, Garry W.; Robinson, Howard; Varnum, Susan M.

    2010-12-01

    Botulinum neurotoxins (BoNTs) are highly toxic proteins for humans and can cause neuroparalytic disease botulism. Due to the limitations of production and manipulation of holoenzymes, expressing non-toxic heavy chain receptor binding domains (HCR) has become a common strategy for vaccine and antibody development. Meanwhile, large quantities and highly purified soluble proteins are required for research areas such as antibody maturation and structural biology. We present high level expression and purification of the BoNT serotype D HCR in E. coli using a codon-optimized cDNA. By varying expression conditions, especially at low temperature, the protein was expressed at a high level with high solubility. About 150-200 mg protein was purified to >90% purity from 1 L cell culture. The recombinant D_HCR was crystallized and the crystals diffracted to 1.65 Å resolution. The crystals belong to space group P212121 with unit cell dimensions a = 60.8 Å, b = 89.7 Å, c = 93.9 Å. Preliminary crystallographic data analysis revealed one molecule in asymmetric unit.

  16. Cloning, expression, purification, crystallization and preliminary X-ray crystallographic analysis of the TIR domain from the Brucella melitensis TIR-domain-containing protein TcpB.

    PubMed

    Alaidarous, Mohammed; Ve, Thomas; Ullah, M Obayed; Valkov, Eugene; Mansell, Ashley; Schembri, Mark A; Sweet, Matthew J; Kobe, Bostjan

    2013-10-01

    In mammals, Toll-like receptors (TLRs) recognize conserved microbial molecular signatures and induce an early innate immune response in the host. TLR signalling is mediated by interactions between the cytosolic TIR (Toll/interleukin-1 receptor) domains of the receptor and the adaptor proteins. Increasingly, it is apparent that pathogens target this interaction via pathogen-expressed TIR-domain-containing proteins to modulate immune responses. A TIR-domain-containing protein TcpB has been reported in the pathogenic bacterium Brucella melitensis. Studies have shown that TcpB interferes with the TLR2 and TLR4 signalling pathways to inhibit TLR-mediated inflammatory responses. Such interference may involve TIR-TIR-domain interactions between bacterial and mammalian proteins, but there is a lack of information about these interactions at the molecular level. In this study, the cloning, expression, purification, crystallization and preliminary X-ray crystallographic analysis of the protein construct corresponding to the TIR domain of TcpB (residues 120-250) are reported. The crystals diffracted to 2.6 Å resolution, have the symmetry of the monoclinic space group P2₁ and are most likely to contain four molecules in the asymmetric unit. The structure should help in understanding the molecular basis of how TcpB affects the innate immunity of the host.

  17. Crystallization and preliminary X-ray crystallographic analysis of β-ketoacyl-ACP synthase I (XoFabB) from Xanthomonas oryzae pv. oryzae.

    PubMed

    Doan, Thanh Thi Ngoc; Kim, Jin Kwang; Mac, Qui Khanh; Chung, Cheolwon; Sampath, Natarajan; Kim, Jeong Gu; Ahn, Yeh Jin; Kang, Lin Woo

    2011-12-01

    The proteins in the fatty-acid synthesis pathway in bacteria have significant potential as targets for the development of antibacterial agents. An essential elongation step in fatty-acid synthesis is performed by β-ketoacyl-acyl carrier protein synthase I (FabB). The organism Xanthomonas oryzae pv. oryzae (Xoo) causes a destructive bacterial blight disease of rice. The XoFabB protein from Xoo was expressed, purified and crystallized for the three-dimensional structure determination that is essential for the development of specific inhibitors of the enzyme. An XoFabB crystal diffracted to 3.0 Å resolution and belonged to the tetragonal space group P4(1), with unit-cell parameters a = b = 82.2, c = 233.2 Å. Assuming that the crystallographic structure contains four molecules in the asymmetric unit, the corresponding V(M) would be 2.18 Å(3) Da(-1) and the solvent content would be 43.5%. The initial structure was determined by the MOLREP program with an R factor of 44.0% and does contain four monomers in the asymmetric unit.

  18. Cloning, expression, crystallization and preliminary X-ray crystallographic analysis of malonyl-CoA-acyl carrier protein transacylase (FabD) from Xanthomonas oryzae pv. oryzae.

    PubMed

    Jung, Jae-Wook; Natarajan, Sampath; Kim, Hyesoon; Ahn, Yeh-Jin; Kim, Seunghwan; Kim, Jeong-Gu; Lee, Byoung-Moo; Kang, Lin-Woo

    2008-12-01

    Xanthomonas oryzae pv. oryzae (Xoo) causes bacterial blight in rice, which is one of the most devastating diseases in rice-cultivating countries. The Xoo0880 (fabD) gene coding for a malonyl-CoA-acyl carrier protein transacylase (MCAT) from Xoo was cloned and expressed in Escherichia coli. MCAT is an essential enzyme that catalyzes a key reaction of fatty-acid synthesis in bacteria and plants: the conversion of malonyl-CoA to malonyl-acyl carrier protein. The FabD enzyme was purified and crystallized in order to elucidate its three-dimensional structure and to determine its enzymatic reaction mechanism and biological importance. The crystal obtained diffracted to 1.9 A resolution and belonged to the orthorhombic space group P2(1)2(1)2(1), with unit-cell parameters a = 41.4, b = 74.6, c = 98.5 A. According to Matthews coefficient calculations, the crystallographic structure contains only one monomeric unit in the asymmetric unit with a V(M) of 2.21 A(3) Da(-1) and a solvent content of 44.3%.

  19. Cloning, expression, crystallization and preliminary X-ray crystallographic analysis of the co-chaperonin XoGroES from Xanthomonas oryzae pv. oryzae.

    PubMed

    Doan, Thanh Thi Ngoc; Natarajan, Sampath; Song, Na-Hyun; Kim, Jisun; Kim, Jin-Kwang; Kim, Seung-hwan; Viet, Pham Tan; Kim, Jeong-Gu; Lee, Byoung-Moo; Ahn, Yeh-Jin; Kang, Lin-Woo

    2011-01-01

    Bacterial blight (BB), a devastating disease caused by Xanthomonas oryzae pv. oryzae (Xoo), causes serious production losses of rice in Asian countries. Protein misfolding may interfere with the function of proteins in all living cells and must be prevented to avoid cellular disaster. All cells naturally contain molecular chaperones that assist the unfolded proteins in folding into the native structure. One of the well characterized chaperone complexes is GroEL-GroES. GroEL, which consists of two chambers, captures misfolded proteins and refolds them. GroES is a co-chaperonin protein that assists the GroEL protein as a lid that temporarily closes the chamber during the folding process. Xoo4289, the GroES gene from Xoo, was cloned and expressed for X-ray crystallographic study. The purified protein (XoGroES) was crystallized using the hanging-drop vapour-diffusion method and a crystal diffracted to 2.0 Å resolution. The crystal belonged to the hexagonal space group P6(1), with unit-cell parameters a=64.4, c=36.5 Å. The crystal contains a single molecule in the asymmetric unit, with a corresponding VM of 2.05 Å3 Da(-1) and a solvent content of 39.9%.

  20. Expression, purification, crystallization and preliminary X-ray crystallographic studies of the trehalulose synthase MutB from Pseudomonas mesoacidophila MX-45

    SciTech Connect

    Ravaud, Stéphanie; Watzlawick, Hildegard; Haser, Richard; Mattes, Ralf; Aghajari, Nushin

    2005-01-01

    The trehalulose synthase MutB from P. mesoacidophila MX-45 has been crystallized in two different crystal forms and diffraction data have been collected to 1.6 and 1.8 Å, respectively. The trehalulose synthase (MutB) from Pseudomonas mesoacidophila MX-45, belonging to glycoside hydrolase family 13, catalyses the isomerization of sucrose to trehalulose (α-d-glucosylpyranosyl-1,1-d-fructofuranose) and isomaltulose (α-d-glucosylpyranosyl-1,6-d-fructofuranose) as main products and glucose and fructose in residual amounts from the hydrolytic reaction. To date, a three-dimensional structure of a sucrose isomerase that produces mainly trehalulose, as is the case for MutB, has been lacking. Crystallographic studies of this 64 kDa enzyme have therefore been initiated in order to contribute to the understanding of the molecular basis of sucrose decomposition, isomerization and of the selectivity of this enzyme that leads to the formation of different products. The MutB protein has been overexpressed, purified and crystallized using the hanging-drop vapour-diffusion method. Two different crystal forms have been obtained: one diffracts X-rays to 1.6 Å resolution using synchrotron radiation and belongs to space group P1, with unit-cell parameters a = 63.8, b = 72.0, c = 82.2 Å, α = 67.5, β = 73.1, γ = 70.8°, while the other form diffracts to 1.8 Å resolution using synchrotron radiation and belongs to space group P2{sub 1}, with unit-cell parameters a = 63.7, b = 85.9, c = 119.7 Å, β = 97.7°. A molecular-replacement solution has been found using the structure of the isomaltulose synthase (PalI) from Klebsiella sp. LX3 as a search model.

  1. Expression, purification, crystallization and preliminary X-ray crystallographic studies of the trehalulose synthase MutB from Pseudomonas mesoacidophila MX-45.

    PubMed

    Ravaud, Stéphanie; Watzlawick, Hildegard; Haser, Richard; Mattes, Ralf; Aghajari, Nushin

    2005-01-01

    The trehalulose synthase (MutB) from Pseudomonas mesoacidophila MX-45, belonging to glycoside hydrolase family 13, catalyses the isomerization of sucrose to trehalulose (alpha-D-glucosylpyranosyl-1,1-D-fructofuranose) and isomaltulose (alpha-D-glucosylpyranosyl-1,6-D-fructofuranose) as main products and glucose and fructose in residual amounts from the hydrolytic reaction. To date, a three-dimensional structure of a sucrose isomerase that produces mainly trehalulose, as is the case for MutB, has been lacking. Crystallographic studies of this 64 kDa enzyme have therefore been initiated in order to contribute to the understanding of the molecular basis of sucrose decomposition, isomerization and of the selectivity of this enzyme that leads to the formation of different products. The MutB protein has been overexpressed, purified and crystallized using the hanging-drop vapour-diffusion method. Two different crystal forms have been obtained: one diffracts X-rays to 1.6 A resolution using synchrotron radiation and belongs to space group P1, with unit-cell parameters a = 63.8, b = 72.0, c = 82.2 A, alpha = 67.5, beta = 73.1, gamma = 70.8 degrees, while the other form diffracts to 1.8 A resolution using synchrotron radiation and belongs to space group P2(1), with unit-cell parameters a = 63.7, b = 85.9, c = 119.7 A, beta = 97.7 degrees. A molecular-replacement solution has been found using the structure of the isomaltulose synthase (PalI) from Klebsiella sp. LX3 as a search model.

  2. Expression, purification, crystallization and preliminary X-ray crystallographic studies of the trehalulose synthase MutB from Pseudomonas mesoacidophila MX-45

    PubMed Central

    Ravaud, Stéphanie; Watzlawick, Hildegard; Haser, Richard; Mattes, Ralf; Aghajari, Nushin

    2005-01-01

    The trehalulose synthase (MutB) from Pseudomonas mesoacidophila MX-45, belonging to glycoside hydrolase family 13, catalyses the isomerization of sucrose to trehalulose (α-d-glucosylpyranosyl-1,1-d-fructofuranose) and isomaltulose (α-­d-glucosylpyranosyl-1,6-d-fructofuranose) as main products and glucose and fructose in residual amounts from the hydrolytic reaction. To date, a three-dimensional structure of a sucrose isomerase that produces mainly trehalulose, as is the case for MutB, has been lacking. Crystallographic studies of this 64 kDa enzyme have therefore been initiated in order to contribute to the understanding of the molecular basis of sucrose decomposition, isomerization and of the selectivity of this enzyme that leads to the formation of different products. The MutB protein has been overexpressed, purified and crystallized using the hanging-drop vapour-diffusion method. Two different crystal forms have been obtained: one diffracts X-rays to 1.6 Å resolution using synchrotron radiation and belongs to space group P1, with unit-cell parameters a = 63.8, b = 72.0, c = 82.2 Å, α = 67.5, β = 73.1, γ = 70.8°, while the other form diffracts to 1.8 Å resolution using synchrotron radiation and belongs to space group P21, with unit-cell parameters a = 63.7, b = 85.9, c = 119.7 Å, β = 97.7°. A molecular-replacement solution has been found using the structure of the isomaltulose synthase (PalI) from Klebsiella sp. LX3 as a search model. PMID:16508103

  3. Expression, crystallization and preliminary X-ray crystallographic analysis of XometC, a cystathionine γ-lyase-like protein from Xanthomonas oryzae pv. oryzae

    SciTech Connect

    Ngo, Phuong-Thuy Ho; Kim, Jin-Kwang; Kim, Hyesoon; Jung, Junho; Ahn, Yeh-Jin; Kim, Jeong-Gu; Lee, Byoung-Moo; Kang, Hee-Wan; Kang, Lin-Woo

    2008-08-01

    XometC, a cystathionine γ-lyase-like protein from X. oryzae pv. oryzae and an antibacterial drug-target protein against bacterial blight, was cloned, purified and crystallized. Preliminary X-ray crystallographic analysis of XometC crystals was carried out. Xanthomonas oryzae pv. oryzae (Xoo) causes bacterial blight of rice (Oryza sativa L.), one of the most devastating diseases of rice in most rice-growing countries. XometC, a cystathionine γ-lyase (CGL) like protein that is an antibacterial drug-target protein against Xoo, was cloned, expressed, purified and crystallized. CGL catalyzes the second step in the reverse-transsulfuration pathway, which is essential for the metabolic interconversion of the sulfur-containing amino acids cysteine and methionine. Crystals of two different shapes, plate-shaped and pyramid-shaped, diffracted to 2.9 and 3.2 Å resolution and belonged to the primitive orthogonal space group P2{sub 1}2{sub 1}2{sub 1} and the tetragonal space group P4{sub 1} (or P4{sub 3}), with unit-cell parameters a = 73.0, b = 144.9, c = 152.3 Å and a = b = 78.2, c = 300.7 Å, respectively. For the P2{sub 1}2{sub 1}2{sub 1} crystals, three or four monomers exist in the asymmetric unit with a corresponding V{sub M} of 3.02 or 2.26 Å{sup 3} Da{sup −1} and a solvent content of 59.3 or 45.7%. For the P4{sub 1} (or P4{sub 3}) crystals, four or five monomers exist in the asymmetric unit with a corresponding V{sub M} of 2.59 or 2.09 Å{sup 3} Da{sup −1} and a solvent content of 52.5 or 40.6%.

  4. Detection of overall space-time clustering in a non-uniformly distributed population. DiMe Study Group.

    PubMed

    Ranta, J; Pitkäniemi, J; Karvonen, M; Virtala, E; Rusanen, J; Colpaert, A; Naukkarinen, A; Tuomilehto, J

    1996-12-15

    We developed a test statistic based on an approach of Whittemore et al. (1987) to detect space-time clustering for non-infectious diseases. We extended the spatial test of Whittemore et al. by deriving conditional probabilities for Poisson distributed random variables. To combine spatial and time distances we defined a distance matrix D, where dij is the distance between the ith and jth cell in a three-dimensional space-time grid. Spatial and temporal components are controlled by a weight. By altering the weight, both marginal tests and the intermediate test can be reached. Allowing a continuum from a pure spatial to a pure temporal test, the best result will be gained by trying different weights, because the occurrence of a disease might show some temporal and some spatial tendency to cluster. We examined the behaviour of the test statistic by simulating different distributions for cases and the population. The test was applied to the incidence data of insulin-dependent diabetes mellitus in Finland. This test could be used in the analysis of data which are localized according to map co-ordinates, by addresses or postcodes. This information is important when using the Geographical Information System (GIS) technology to compute the pairwise distances needed for the proposed test.

  5. Summary Report of the NASA Management Study Group: Recommendations to the Administrator, National Aeronautics and Space Administration

    NASA Technical Reports Server (NTRS)

    Phillips, Samuel C.

    1986-01-01

    The NASA Management Study Group (NMSG) was established under the auspices of the National Acedamy of Public Administration at the request of the Administrator of NASA to assess NASA's management practices and to evaluate the effectiveness of the NASA organization. This report summarizes the conclusions and recommendations of the NMSG on the overall management and organization of NASA.

  6. Themed Space

    ERIC Educational Resources Information Center

    Lynch, Christopher O.

    2010-01-01

    This article presents a classroom activity that introduces students to the concept of themed space. Students learn to think critically about the spaces they encounter on a regular basis by analyzing existing spaces and by working in groups to create their own themed space. This exercise gives students the chance to see the relevance of critical…

  7. X-ray crystallographic and tungsten-183 nuclear magnetic resonance structural studies of the [M4(H2O)2(XW9O34) 2]10- heteropolyanions (M = COII or Zn, X = P or As)

    USGS Publications Warehouse

    Evans, H.T.; Tourne, C.M.; Tourne, G.F.; Weakley, T.J.R.

    1986-01-01

    The crystal structures of K10[Co4(H2O)2(PW9O 34)2]??22H2O (1) and isomorphous K10[Zn4(H2O)2(AsW9O 34)2]??23H2O (2) have been determined {Mo-K?? radiation, space group P21/n, Z = 2; (1) a = 15.794(2), b = 21.360(2), c = 12.312(1) A??, ?? = 91.96??, R = 0.084 for 3 242 observed reflections [I ??? 3??(I)]; (2) a = 15.842(4), b = 21.327(5), c = 12.308(4) A??, ?? = 92.42(4)??, R = 0.066 for 4 675 observed reflections [F ??? 3??(F)]}. The anions have crystallographic symmetry 1 and non-crystallographic symmetry very close to 2/m (C2h). Each consists of two [XW9O34]9- moieties [??-B isomers; X = P (1) or As (2)] linked via four CoIIO6 or ZnO6 groups. Two Co or Zn atoms each carry a water ligand. The 183W n.m.r. spectra of the anions [Zn4(H2O)2(XW9O34) 2]10- (X = P or As) confirm that the anions retain 2/m symmetry in aqueous solution. Homonuclear coupling constants between 183W atoms are 5.8-9.0 Hz for adjacent WO6 octahedra sharing edges, and 19.6-25.0 Hz for octahedra sharing corners.

  8. Crystallization and preliminary crystallographic analysis of manganese lipoxygenase.

    PubMed

    Wennman, Anneli; Oliw, Ernst H; Karkehabadi, Saeid

    2014-04-01

    Lipoxygenases constitute a family of nonhaem metal enzymes with catalytic iron or, occasionally, catalytic manganese. Lipoxygenases oxidize polyunsaturated fatty acids with position specificity and stereospecificity to hydroperoxides, which contribute to inflammation and the development of cancer. Little is known about the structural differences between lipoxygenases with Fe or Mn and the metal-selection mechanism. A Pichia pastoris expression system was used for the production of the manganese lipoxygenase of the take-all fungus of wheat, Gaeumannomyces graminis. The active enzyme was treated with α-mannosidase, purified to apparent homogeneity and subjected to crystal screening and X-ray diffraction. The crystals diffracted to 2.6 Å resolution and belonged to space group C2, with unit-cell parameters a = 226.6, b = 50.6, c = 177.92 Å, β = 91.70°.

  9. Preliminary crystallographic examination of a novel fungal lysozyme from Chalaropsis

    NASA Technical Reports Server (NTRS)

    Carter, Daniel C.; He, Xiao-Min; Lyne, James E.; Stubbs, Gerald; Hash, John H.

    1990-01-01

    The lysozyme from the fungus of the Chalaropsis species has been crystallized. This lysozyme displays no sequence homology with avian, phage, or mammalian lysozymes, however, preliminary studies indicate significant sequence homology with the bacterial lysozyme from Streptomyces. Both enzymes are unusual in possessing beta-1,4-N-acetylmuramidase and beta-1,4-N,6-O-diacetylmuramidase activity. The crystals grow from solutions of ammonium sulfate during growth periods from several months to a year. The space group is P2(1)2(1)2(1) with a = 34.0 A, b = 42.6 A, c = 122.1 A. Preliminary data indicate that there is 1 molecule/asymmetric unit.

  10. Semi-Group Theory for the Stokes Operator with Navier-Type Boundary Conditions on L p -Spaces

    NASA Astrophysics Data System (ADS)

    Al Baba, Hind; Amrouche, Chérif; Escobedo, Miguel

    2017-02-01

    In this article we consider the Stokes problem with Navier-type boundary conditions on a domain {Ω}, not necessarily simply connected. Since, under these conditions, the Stokes problem has a non trivial kernel, we also study the solutions lying in the orthogonal of that kernel. We prove the analyticity of several semigroups generated by the Stokes operator considered in different functional spaces. We obtain strong, weak and very weak solutions for the time dependent Stokes problem with the Navier-type boundary condition under different hypotheses on the initial data u 0 and external force f. Then, we study the fractional and pure imaginary powers of several operators related with our Stokes operators. Using the fractional powers, we prove maximal regularity results for the homogeneous Stokes problem. On the other hand, using the boundedness of the pure imaginary powers, we deduce maximal {Lp-Lq} regularity for the inhomogeneous Stokes problem.

  11. Rapid visualization of hydrogen positions in protein neutron crystallographic structures.

    PubMed

    Munshi, Parthapratim; Chung, Shang-Lin; Blakeley, Matthew P; Weiss, Kevin L; Myles, Dean A A; Meilleur, Flora

    2012-01-01

    Neutron crystallography is a powerful technique for experimental visualization of the positions of light atoms, including hydrogen and its isotope deuterium. In recent years, structural biologists have shown increasing interest in the technique as it uniquely complements X-ray crystallographic data by revealing the positions of D atoms in macromolecules. With this regained interest, access to macromolecular neutron crystallography beamlines is becoming a limiting step. In this report, it is shown that a rapid data-collection strategy can be a valuable alternative to longer data-collection times in appropriate cases. Comparison of perdeuterated rubredoxin structures refined against neutron data sets collected over hours and up to 5 d shows that rapid neutron data collection in just 14 h is sufficient to provide the positions of 269 D atoms without ambiguity.

  12. Automated identification of crystallographic ligands using sparse-density representations

    PubMed Central

    Carolan, C. G.; Lamzin, V. S.

    2014-01-01

    A novel procedure for the automatic identification of ligands in macromolecular crystallographic electron-density maps is introduced. It is based on the sparse parameterization of density clusters and the matching of the pseudo-atomic grids thus created to conformationally variant ligands using mathematical descriptors of molecular shape, size and topology. In large-scale tests on experimental data derived from the Protein Data Bank, the procedure could quickly identify the deposited ligand within the top-ranked compounds from a database of candidates. This indicates the suitability of the method for the identification of binding entities in fragment-based drug screening and in model completion in macromolecular structure determination. PMID:25004962

  13. Crystallographic shear mechanisms in Rh one-dimensional oxides

    NASA Astrophysics Data System (ADS)

    Hernando, María; Boulahya, Khalid; Parras, Marina; González-Calbet, José M.

    2005-02-01

    Electron diffraction and high resolution electron microscopy have been used to characterize two new one-dimensional superstructures in the A sbnd Rh sbnd O system (A = Ca, Sr) related to the 2H-ABO 3-type. They are formed by the intergrowth of n A 3A'BO 6 blocks, showing the Sr 4RhO 6-type, with A 12A' 2B 8O 30 blocks, constituted by two A 3O 9 and two A 3A'O 6 layers alternating in the stacking sequence 1:1, leading to the A 27A' 7B 13O 60 ( n=5) and A 30A' 8B 14O 66 ( n=6) compositions. A crystallographic shear mechanism is proposed to describe the structural relationship between Sr 4RhO 6 (A 3A'BO 6-type) and the new superstructures.

  14. Crystallographic and spectroscopic study on a known orally active progestin.

    PubMed

    Ferraboschi, Patrizia; Ciuffreda, Pierangela; Ciceri, Samuele; Grisenti, Paride; Castellano, Carlo; Meneghetti, Fiorella

    2015-12-01

    6,17α-Dimethyl-4,6-pregnadiene-3,20-dione (medrogestone, 2) is for a long time known steroid endowed with progestational activity. In order to study its crystallographic and NMR spectroscopic properties with the aim to fill the literature gap, we prepared medrogestone following a traditional procedure. A careful NMR study allowed the complete assignment of the (1)H and (13)C NMR signals not only of medrogestone but also of its synthetic intermediates. The structural and stereochemical characterizations of medrogestone together with its precursor 17α-methyl-3-ethoxy-pregna-3,5-dien-20-one were described by means of X-ray analysis, allowing a deepened conformational investigation.

  15. Ocean acidification reduces the crystallographic control in juvenile mussel shells.

    PubMed

    Fitzer, Susan C; Cusack, Maggie; Phoenix, Vernon R; Kamenos, Nicholas A

    2014-10-01

    Global climate change threatens the oceans as anthropogenic carbon dioxide causes ocean acidification and reduced carbonate saturation. Future projections indicate under saturation of aragonite, and potentially calcite, in the oceans by 2100. Calcifying organisms are those most at risk from such ocean acidification, as carbonate is vital in the biomineralisation of their calcium carbonate protective shells. This study highlights the importance of multi-generational studies to investigate how marine organisms can potentially adapt to future projected global climate change. Mytilus edulis is an economically important marine calcifier vulnerable to decreasing carbonate saturation as their shells comprise two calcium carbonate polymorphs: aragonite and calcite. M. edulis specimens were cultured under current and projected pCO2 (380, 550, 750 and 1000μatm), following 6months of experimental culture, adults produced second generation juvenile mussels. Juvenile mussel shells were examined for structural and crystallographic orientation of aragonite and calcite. At 1000μatm pCO2, juvenile mussels spawned and grown under this high pCO2 do not produce aragonite which is more vulnerable to carbonate under-saturation than calcite. Calcite and aragonite were produced at 380, 550 and 750μatm pCO2. Electron back scatter diffraction analyses reveal less constraint in crystallographic orientation with increased pCO2. Shell formation is maintained, although the nacre crystals appear corroded and crystals are not so closely layered together. The differences in ultrastructure and crystallography in shells formed by juveniles spawned from adults in high pCO2 conditions may prove instrumental in their ability to survive ocean acidification.

  16. Oriented crystallographic textures of olivine in quenched silicate melt spherules

    NASA Astrophysics Data System (ADS)

    Isobe, H.

    2015-12-01

    Olivine is one of the most common minerals in the planetary materials including solid Earth and chondritic meteorites. Olivine crystals show characteristic textures in chondrules and micrometeorites (MMs) depending on heating and cooling histories, especially in extraordinary quick cooling rates. We have constructed a fine particle free fall apparatus in a high temperature furnace and carried out crystallization experiments of fine particles with quick heating and quenching (Isobe and Gondo, 2013). The falling particles in the furnace can reach 1400 degrees C within 2 seconds, keep above 1400 degrees C more than 1 second, and are quenched within 1 second. Run products from olivine particles show various textures depending on proportions of three kinds of starting materials in the particles. Fayalite particles melt completely and form barred olivine-like spherules with low pyramid structures on the surface. Dendritic olivine crystals with regulated crystallographic orientation are developed in melted particles. Surface texture of melted particles may be affected by the dendritic olivine crystals grown in the spherules. Oriented dendrites of magnetite also occur between olivine crystals. The texture of oriented dendrite of olivine with tiny magnetite is quite similar to natural cosmic spherules (CSs). In the completely melted spherules, barred olivine-like structures can be seen. Due to extraordinary high cooling rate up to 2×10^6 degrees C/hour and degrees of supercooling, olivine bars show chained structure of H-shaped or hourglass shaped units which are distinctive characteristics for quick growth of olivine in quenching. In spite of quite short period of crystal growth processes, chained olivine aligns parallel bars in the almost entire spherule. Nucleation of barred olivine crystals may be initiated at surface of spherules. Starting points of olivine growth can be seen as peaks on surface of the spherules. The crystallographic textures of olivine develop

  17. Auditing Consistency and Usefulness of LOINC Use among Three Large Institutions - Using Version Spaces for Grouping LOINC Codes

    PubMed Central

    Lin, M.C.; Vreeman, D.J.; Huff, S.M.

    2012-01-01

    Objectives We wanted to develop a method for evaluating the consistency and usefulness of LOINC code use across different institutions, and to evaluate the degree of interoperability that can be attained when using LOINC codes for laboratory data exchange. Our specific goals were to: 1) Determine if any contradictory knowledge exists in LOINC. 2) Determine how many LOINC codes were used in a truly interoperable fashion between systems. 3) Provide suggestions for improving the semantic interoperability of LOINC. Methods We collected Extensional Definitions (EDs) of LOINC usage from three institutions. The version space approach was used to divide LOINC codes into small sets, which made auditing of LOINC use across the institutions feasible. We then compared pairings of LOINC codes from the three institutions for consistency and usefulness. Results The number of LOINC codes evaluated were 1,917, 1,267 and 1,693 as obtained from ARUP, Intermountain and Regenstrief respectively. There were 2,022, 2,030, and 2,301 version spaces among ARUP & Intermountain, Intermountain & Regenstrief and ARUP & Regenstrief respectively. Using the EDs as the gold standard, there were 104, 109 and 112 pairs containing contradictory knowledge and there were 1,165, 765 and 1,121 semantically interoperable pairs. The interoperable pairs were classified into three levels: 1) Level I – No loss of meaning, complete information was exchanged by identical codes. 2) Level II – No loss of meaning, but processing of data was needed to make the data completely comparable. 3) Level III – Some loss of meaning. For example, tests with a specific ‘method’ could be rolled-up with tests that were ‘methodless’. Conclusions There are variations in the way LOINC is used for data exchange that result in some data not being truly interoperable across different enterprises. To improve its semantic interoperability, we need to detect and correct any contradictory knowledge within LOINC and add

  18. Symmetry-Protected Line Nodes in Non-symmorphic Magnetic Space Groups: Applications to UCoGe and UPd2Al3

    NASA Astrophysics Data System (ADS)

    Nomoto, Takuya; Ikeda, Hiroaki

    2017-02-01

    We present the group-theoretical classification of gap functions in superconductors coexisting with some magnetic order in non-symmorphic magnetic space groups. On the basis of the weak-coupling BCS theory, we show that UCoGe-type ferromagnetic superconductors must have horizontal line nodes on either the kz = 0 or ±π/c plane. Moreover, it is likely that additional Weyl point nodes exist at the axial point. On the other hand, in UPd2Al3-type antiferromagnetic superconductors, gap functions with Ag symmetry possess horizontal line nodes in the antiferromagnetic Brillouin zone boundary perpendicular to the c-axis. In other words, the conventional fully gapped s-wave superconductivity is forbidden in this type of antiferromagnetic superconductor, regardless of the pairing mechanism, as long as the Fermi surface crosses a zone boundary. UCoGe and UPd2Al3 are candidate unconventional superconductors possessing hidden symmetry-protected line nodes, peculiar to non-symmorphic magnetic space groups.

  19. Crystallographic site swapping of La3+ ion in BaA'LaTeO6 (A' = Na, K, Rb) double perovskite type compounds: diffraction and photoluminescence evidence for the site swapping.

    PubMed

    Phatak, R; Gupta, S K; Krishnan, K; Sali, S K; Godbole, S V; Das, A

    2014-02-28

    Double perovskite type compounds of the formula BaA'LaTeO6 (A' = Na, K, Rb) were synthesized by solid state route and their crystal structures were determined by Rietveld analysis using powder X-ray diffraction and neutron diffraction data. Na compound crystallizes in the monoclinic system with P2₁/n space group whereas, K and Rb compounds crystallize in Fm3m space group. All the three compounds show rock salt type ordering at B site. Crystal structure analysis shows that La ion occupies A site in Na compound whereas, it occupies B site in K and Rb compounds according to the general formula of AA'BB'O6 for a double perovskite type compound. Effect of this crystallographic site swapping of the La ion was also observed in the photoluminescence study by doping Eu(3+) in La(3+) site. The large decrease in the intensity of the electric dipole ((5)D0-(7)F2) transition in the Rb compound compared to the Na compound indicates that Eu(3+) ion resides in the centrosymmetric octahedral environment in the Rb compound.

  20. Human 17β-hydroxysteroid dehydrogenase-ligand complexes: crystals of different space groups with various cations and combined seeding and co-crystallization

    NASA Astrophysics Data System (ADS)

    Zhu, D.-W.; Han, Q.; Qiu, W.; Campbell, R. L.; Xie, B.-X.; Azzi, A.; Lin, S.-X.

    1999-01-01

    Human estrogenic 17β-hydroxysteroid dehydrogenase (17β-HSD1) is responsible for the synthesis of active estrogens that stimulate the proliferation of breast cancer cells. The enzyme has been crystallized using a Mg 2+/PEG (3500)/β-octyl glucoside system [Zhu et al., J. Mol. Biol. 234 (1993) 242]. The space group of these crystals is C2. Here we report that cations can affect 17β-HSD1 crystallization significantly. In the presence of Mn 2+ instead of Mg 2+, crystals have been obtained in the same space group with similar unit cell dimensions. In the presence of Li + and Na + instead of Mg 2+, the space group has been changed to P2 12 12 1. A whole data set for a crystal of 17ß-HSD1 complex with progesterone grown in the presence of Li + has been collected to 1.95 Å resolution with a synchrotron source. The cell dimensions are a=41.91 Å, b=108.21 Å, c=117.00 Å. The structure has been preliminarily determined by molecular replacement, yielding important information on crystal packing in the presence of different cations. In order to further understand the structure-function relationship of 17β-HSD1, enzyme complexes with several ligands have been crystallized. As the steroids have very low aqueous solubility, we used a combined method of seeding and co-crystallization to obtain crystals of 17β-HSD1 complexed with various ligands. This method provides ideal conditions for growing complex crystals, with ligands such as 20α-hydroxysteroid progesterone, testosterone and 17β-methyl-estradiol-NADP +. Several complex structures have been determined with reliable electronic density of the bound ligands.

  1. Ongoing Analyses of Rocket Based Combined Cycle Engines by the Applied Fluid Dynamics Analysis Group at Marshall Space Flight Center

    NASA Technical Reports Server (NTRS)

    Ruf, Joseph H.; Holt, James B.; Canabal, Francisco

    2001-01-01

    This paper presents the status of analyses on three Rocket Based Combined Cycle (RBCC) configurations underway in the Applied Fluid Dynamics Analysis Group (TD64). TD64 is performing computational fluid dynamics (CFD) analysis on a Penn State RBCC test rig, the proposed Draco axisymmetric RBCC engine and the Trailblazer engine. The intent of the analysis on the Penn State test rig is to benchmark the Finite Difference Navier Stokes (FDNS) code for ejector mode fluid dynamics. The Draco analysis was a trade study to determine the ejector mode performance as a function of three engine design variables. The Trailblazer analysis is to evaluate the nozzle performance in scramjet mode. Results to date of each analysis are presented.

  2. Ongoing Analysis of Rocket Based Combined Cycle Engines by the Applied Fluid Dynamics Analysis Group at Marshall Space Flight Center

    NASA Technical Reports Server (NTRS)

    Ruf, Joseph; Holt, James B.; Canabal, Francisco

    1999-01-01

    This paper presents the status of analyses on three Rocket Based Combined Cycle configurations underway in the Applied Fluid Dynamics Analysis Group (TD64). TD64 is performing computational fluid dynamics analysis on a Penn State RBCC test rig, the proposed Draco axisymmetric RBCC engine and the Trailblazer engine. The intent of the analysis on the Penn State test rig is to benchmark the Finite Difference Navier Stokes code for ejector mode fluid dynamics. The Draco engine analysis is a trade study to determine the ejector mode performance as a function of three engine design variables. The Trailblazer analysis is to evaluate the nozzle performance in scramjet mode. Results to date of each analysis are presented.

  3. Observation of phycoerythrin-containing cyanobacteria and other phytoplankton groups from space using Differential Optical Absorption Spectroscopy on SCIAMACHY data

    NASA Astrophysics Data System (ADS)

    Bracher, Astrid; Dinter, Tilman; Burrows, John P.; Vountas, Marco; Röttgers, Rüdiger; Peeken, Ilka

    In order to understand the marine phytoplankton's role in the global marine ecosystem and biogeochemical cycles it is necessary to derive global information on the distribution of major functional phytoplankton types (PFT) in the world oceans. In our study we use instead of the common ocean color sensors such as CZCS, SeaWiFS, MODIS, MERIS, with rather low spectral resolution, the Differential Optical Absorption Spectroscopy (DOAS) to study the retrieval of phytoplankton distribution and absorption with the satellite sensor Scanning Imaging Absorption Spectrometer for Atmospheric Chartography (SCIAMACHY). SCIAMACHY measures back scattered solar radiation in the UV-Vis-NIR spectral region with a high spectral resolution (0.2 to 1.5 nm). We used in-situ measured phytoplankton absorption spectra from two different RV Polarstern expeditions where different phytoplankton groups were representing or dominating the phytoplankton composition in order to identify these characteristic absorption spectra in SCIAMACHY data in the range of 430 to 500 nm and also to identify absorption from cyanobacterial photosynthetic pigment phycoerythrin. Our results show clearly these absorptions in the SCIAMACHY data. The conversion of these differential absorptions by including the information of the light penetration depth (according to Vountas et al., Ocean Science, 2007) globally distributed pigment concentrations for these characteristic phytoplankton groups for two monthly periods (Feb-March 2004, Oct-Nov 2005 and Oct-Nov 2007) are derived. The satellite retrieved information on cyanobacteria (Synechococcus sp. and Prochlorococcus sp.) and diatoms distribution matches well with the concentration measured from collocated water samples with HPLC technique and also to global model analysis with the NASA Ocean Biogeochemical Model (NOBM from http://reason.gsfc.nasa.gov/OPS/Giovanni/) according to Gregg and Casey 2006 and Gregg 2006. Results are of great importance for global modelling of

  4. Temperature dependent crystallographic transformations in chalcedony, SiO2, assessed in mid infrared spectroscopy.

    PubMed

    Schmidt, Patrick; Fröhlich, François

    2011-05-01

    Chalcedony consists of hydroxylated 50-100 nanometre measuring α-quartz (SiO(2)) crystallites that lose their surface silanole groups (Si-OH) upon heating between 350°C and 600°C. The loss of the chalcedony's ≈1% of silanole groups allows for the healing of water related defects in the crystallites. We investigated these crystallographic transformations using Fourier Transform mid Infrared Spectroscopy in direct transmission, Attenuated Total Reflection (ATR) and the reflectivity. We found that an absorption band that is specific for chalcedony at 555 cm(-1) disappears gradually upon heating between 350°C and 600°C. The reduction of the band is correlated to the loss of surface silanoles. This result leads to the assignment of the band to free Si-O vibrations in non bridging Si-OH groups that have a lower natural frequency than Si-O vibrations in bridging Si-O-Si. The recognition of a silanole signal in the mid infrared allows for an easy, cheap and rapid recognition of hydroxyl in chalcedony.

  5. Microfocus/Polycapillary-Optic Crystallographic X-Ray System

    NASA Technical Reports Server (NTRS)

    Joy, Marshall; Gubarev, Mikhail; Ciszak, Ewa

    2005-01-01

    A system that generates an intense, nearly collimated, nearly monochromatic, small-diameter x-ray beam has been developed for use in macromolecular crystallography. A conventional x-ray system for macromolecular crystallography includes a rotating-anode x-ray source, which is massive (.500 kg), large (approximately 2 by 2 by 1 m), and power-hungry (between 2 and 18 kW). In contrast, the present system generates a beam of the required brightness from a microfocus source, which is small and light enough to be mounted on a laboratory bench, and operates at a power level of only tens of watts. The figure schematically depicts the system as configured for observing x-ray diffraction from a macromolecular crystal. In addition to the microfocus x-ray source, the system includes a polycapillary optic . a monolithic block (typically a bundle of fused glass tubes) that contains thousands of straight or gently curved capillary channels, along which x-rays propagate with multiple reflections. This particular polycapillary optic is configured to act as a collimator; the x-ray beam that emerges from its output face consists of quasi-parallel subbeams with a small angular divergence and a diameter comparable to the size of a crystal to be studied. The gap between the microfocus x-ray source and the input face of the polycapillary optic is chosen consistently with the focal length of the polycapillary optic and the need to maximize the solid angle subtended by the optic in order to maximize the collimated x-ray flux. The spectrum from the source contains a significant component of Cu K (photon energy is 8.08 keV) radiation. The beam is monochromatized (for Cu K ) by a nickel filter 10 m thick. In a test, this system was operated at a power of 40 W (current of 897 A at an accelerating potential of 45 kV), with an anode x-ray spot size of 41+/-2 microns. Also tested, in order to provide a standard for comparison, was a commercial rotating-anode x-ray crystallographic system with a

  6. Space group analysis of Sr1-xCaxTiO3 ceramics with x = 0.20, 0.27 and 0.30 through electron diffraction

    NASA Astrophysics Data System (ADS)

    Anwar, Shahid; Lalla, N. P.

    2007-10-01

    The space groups of Sr1-xCaxTiO3 in the composition range 0.20<=x<=0.30 have been investigated using powder x-ray diffraction (XRD) and electron diffraction techniques. Electron diffraction has been used in selected area diffraction (SAD), convergent beam electron diffraction (CBED) and micro-diffraction modes to record zero-order Laue zone (ZOLZ) and higher-order Laue zone (HOLZ) patterns. For the 0.20<=x<=0.30 composition range there is still controversy regarding the correct space group: P 21/m, Pnma, Imma or I4/mcm. By invoking Rietveld refinement, detailed analysis of CBED patterns containing A2-type GM-lines and comparison between simulated ZOLZ/FOLZ and experimentally observed SAD patterns, we have established that for Sr1-xCaxTiO3 (0.20<=x<=0.30) two types of phase coexist at room temperature. These are the Pnma and P 21212 orthorhombic phases, coexisting with volume fractions of about 40% and 60% respectively.

  7. On the Hodge-type decomposition and cohomology groups of k-Cauchy-Fueter complexes over domains in the quaternionic space

    NASA Astrophysics Data System (ADS)

    Chang, Der-Chen; Markina, Irina; Wang, Wei

    2016-09-01

    The k-Cauchy-Fueter operator D0(k) on one dimensional quaternionic space H is the Euclidean version of spin k / 2 massless field operator on the Minkowski space in physics. The k-Cauchy-Fueter equation for k ≥ 2 is overdetermined and its compatibility condition is given by the k-Cauchy-Fueter complex. In quaternionic analysis, these complexes play the role of Dolbeault complex in several complex variables. We prove that a natural boundary value problem associated to this complex is regular. Then by using the theory of regular boundary value problems, we show the Hodge-type orthogonal decomposition, and the fact that the non-homogeneous k-Cauchy-Fueter equation D0(k) u = f on a smooth domain Ω in H is solvable if and only if f satisfies the compatibility condition and is orthogonal to the set ℋ(k)1 (Ω) of Hodge-type elements. This set is isomorphic to the first cohomology group of the k-Cauchy-Fueter complex over Ω, which is finite dimensional, while the second cohomology group is always trivial.

  8. Similarities in the structure of the transcriptional repressor AmtR in two different space groups suggest a model for the interaction with GlnK.

    PubMed

    Sevvana, Madhumati; Hasselt, Kristin; Grau, Florian C; Burkovski, Andreas; Muller, Yves A

    2017-03-01

    AmtR belongs to the TetR family of transcription regulators and is a global nitrogen regulator that is induced under nitrogen-starvation conditions in Corynebacterium glutamicum. AmtR regulates the expression of transporters and enzymes for the assimilation of ammonium and alternative nitrogen sources, for example urea, amino acids etc. The recognition of operator DNA by homodimeric AmtR is not regulated by small-molecule effectors as in other TetR-family members but by a trimeric adenylylated PII-type signal transduction protein named GlnK. The crystal structure of ligand-free AmtR (AmtRorth) has been solved at a resolution of 2.1 Å in space group P21212. Comparison of its quaternary assembly with the previously solved native AmtR structure (PDB entry 5dy1) in a trigonal crystal system (AmtRtri) not only shows how a solvent-content reduction triggers a space-group switch but also suggests a model for how dimeric AmtR might stoichiometrically interact with trimeric adenylylated GlnK.

  9. Adducts of hexamethylenetetramine with ferrocenecarboxylic acid and ferrocene-1,1'-dicarboxylic acid: multiple disorder in space groups Fmm2 and Cmcm.

    PubMed

    Zakaria, Choudhury M; Ferguson, George; Lough, Alan J; Glidewell, Christopher

    2003-07-01

    Hexamethylenetetramine, C(6)H(12)N(4), and ferrocenecarboxylic acid, C(11)H(10)FeO(2), form a 1:2 adduct, (I), which is a salt, viz. hexamethylenetetraminium(2+) bis(ferrocenecarboxylate), (C(6)H(14)N(4))[Fe(C(5)H(5))(C(6)H(4)O(2))](2). The dication in (I) is disordered with two orientations at a site of mm2 symmetry in space group Fmm2, while the anion lies across a mirror plane with its unsubstituted cyclopentadienyl ring disordered over two sets of sites. With ferrocene-1,1'-dicarboxylic acid, C(12)H(10)FeO(4), hexamethylenetetramine forms a 1:1 adduct, (II), in which both components are neutral, viz. hexamethylenetetramine-ferrocene-1,1'-dicarboxylic acid (1/1), [Fe(C(6)H(5)O(2))(2)].C(6)H(12)N(4). The amine component in (II) is disordered with two orientations at a site of mm2 symmetry in space group Cmcm, while the acid component is disordered with two orientations at a site of 2/m symmetry. The components in (I) are linked into a finite three-ion aggregate by a single N-H.O hydrogen bond, while the components of (II) are linked into continuous chains by a single O-H.N hydrogen bond.

  10. Past and Present Crystallographic Work at the NBS/NIST Reactor

    PubMed Central

    Santoro, A.

    2001-01-01

    Neutron diffraction at NBS/NIST started soon after the NBS reactor became operational in the summer of 1969. Since that time, literally hundreds of crystal structures have been determined and refined using single crystal and powder neutron diffraction data, collected with a variety of instruments. This work has been usually done in collaboration with other NBS/NIST divisions and/or universities and industrial laboratories. In parallel with the technical developments and the experimental work, also theoretical aspects of crystal geometry have been clarified, and significant improvements in the techniques of profile refinements have been made. It is therefore understandable that a comprehensive description of all the crystallographic studies carried out up to the present is impossible under the constraints of space and time imposed by a review of this type, and, in the following sections, we will limit ourselves to give, only a brief account of the topics which, in our opinion, represent the highlights of the work carried out at the reactor. PMID:27500055

  11. Preliminary crystallographic analysis of avian infectious bronchitis virus main protease

    SciTech Connect

    Li, Jun; Shen, Wei; Liao, Ming; Bartlam, Mark

    2007-01-01

    The avian infectious bronchitis virus main protease has been crystallized; crystals diffract to 2.7 Å resolution. Infectious bronchitis virus (IBV) is the prototype of the genus Coronavirus. It causes a highly contagious disease which affects the respiratory, reproductive, neurological and renal systems of chickens, resulting great economic losses in the poultry industry worldwide. The coronavirus (CoV) main protease (M{sup pro}), which plays a pivotal role in viral gene expression and replication through a highly complex cascade involving the proteolytic processing of replicase polyproteins, is an attractive target for antiviral drug design. In this study, IBV M{sup pro} was overexpressed in Escherichia coli. Crystals suitable for X-ray crystallography have been obtained using microseeding techniques and belong to space group P6{sub 1}22. X-ray diffraction data were collected in-house to 2.7 Å resolution from a single crystal. The unit-cell parameters were a = b = 119.1, c = 270.7 Å, α = β = 90, γ = 120°. Three molecules were predicted to be present in the asymmetric unit from a calculated self-rotation function.

  12. Crystallization and preliminary crystallographic analysis of human glycosylated haemoglobin

    SciTech Connect

    Syakhovich, Vitaly E.; Saraswathi, N. T.; Ruff, Marc; Bokut, Sergey B.; Moras, Dino

    2006-02-01

    Non enzymatic modification of haemoglobin by glucose plays an important role in diabetes pathogenesis. Here the purification, characterization and crystallization of human glycosylated haemoglobin are reported. Human glycosylated haemoglobin A{sub 1C} is a stable minor variant formed in vivo by post-translational modification of the main form of haemoglobin by glucose. Crystals of oxyHbA{sub 1C} were obtained using the hanging-drop vapour-diffusion method and PEG as precipitant. The diffraction pattern of the crystal extends to a resolution of 2.3 Å at 120 K. The crystals belong to space group C2, with unit-cell parameters a = 237.98, b = 59.27, c = 137.02 Å, α = 90.00, β = 125.40, γ = 90.00°. The presence of two and a half molecules per asymmetric unit gives a crystal volume per protein weight (V{sub M}) of 9.70 Å{sup 3} Da{sup −1} and a solvent content of 49%.

  13. Improved ligand geometries in crystallographic refinement using AFITT in PHENIX

    PubMed Central

    Janowski, Pawel A.; Moriarty, Nigel W.; Kelley, Brian P.; Case, David A.; York, Darrin M.; Adams, Paul D.; Warren, Gregory L.

    2016-01-01

    Modern crystal structure refinement programs rely on geometry restraints to overcome the challenge of a low data-to-parameter ratio. While the classical Engh and Huber restraints work well for standard amino-acid residues, the chemical complexity of small-molecule ligands presents a particular challenge. Most current approaches either limit ligand restraints to those that can be readily described in the Crystallographic Information File (CIF) format, thus sacrificing chemical flexibility and energetic accuracy, or they employ protocols that substantially lengthen the refinement time, potentially hindering rapid automated refinement workflows. PHENIX–AFITT refinement uses a full molecular-mechanics force field for user-selected small-molecule ligands during refinement, eliminating the potentially difficult problem of finding or generating high-quality geometry restraints. It is fully integrated with a standard refinement protocol and requires practically no additional steps from the user, making it ideal for high-throughput workflows. PHENIX–AFITT refinements also handle multiple ligands in a single model, alternate conformations and covalently bound ligands. Here, the results of combining AFITT and the PHENIX software suite on a data set of 189 protein–ligand PDB structures are presented. Refinements using PHENIX–AFITT significantly reduce ligand conformational energy and lead to improved geometries without detriment to the fit to the experimental data. For the data presented, PHENIX–AFITT refinements result in more chemically accurate models for small-molecule ligands. PMID:27599738

  14. Mantle dynamics inferred from the crystallographic preferred orientation of bridgmanite

    NASA Astrophysics Data System (ADS)

    Tsujino, Noriyoshi; Nishihara, Yu; Yamazaki, Daisuke; Seto, Yusuke; Higo, Yuji; Takahashi, Eiichi

    2016-11-01

    Seismic shear wave anisotropy is observed in Earth’s uppermost lower mantle around several subducted slabs. The anisotropy caused by the deformation-induced crystallographic preferred orientation (CPO) of bridgmanite (perovskite-structured (Mg,Fe)SiO3) is the most plausible explanation for these seismic observations. However, the rheological properties of bridgmanite are largely unknown. Uniaxial deformation experiments have been carried out to determine the deformation texture of bridgmanite, but the dominant slip system (the slip direction and plane) has not been determined. Here we report the CPO pattern and dominant slip system of bridgmanite under conditions that correspond to the uppermost lower mantle (25 gigapascals and 1,873 kelvin) obtained through simple shear deformation experiments using the Kawai-type deformation-DIA apparatus. The fabrics obtained are characterized by [100] perpendicular to the shear plane and [001] parallel to the shear direction, implying that the dominant slip system of bridgmanite is [001](100). The observed seismic shear- wave anisotropies near several subducted slabs (Tonga-Kermadec, Kurile, Peru and Java) can be explained in terms of the CPO of bridgmanite as induced by mantle flow parallel to the direction of subduction.

  15. Preliminary crystallographic characterization of an RNA helicase from Kunjin virus

    SciTech Connect

    Mastrangelo, Eloise; Bollati, Michela; Milani, Mario; Brisbarre, Nadège; Lamballerie, Xavier de; Coutard, Bruno; Canard, Bruno; Khromykh, Alexander; Bolognesi, Martino

    2006-09-01

    The C-terminal 440 amino acids of the NS3 protein from Kunjin virus (Flaviviridae) code for a helicase. The protein has been overexpressed and crystallized. Characterization of the isolated monoclinic crystal form and diffraction data (at 3.0 Å resolution) are presented, together with a preliminary molecular-replacement solution. Kunjin virus is a member of the Flavivirus genus and is an Australian variant of West Nile virus. The C-terminal domain of the Kunjin virus NS3 protein displays helicase activity. The protein is thought to separate daughter and template RNA strands, assisting the initiation of replication by unwinding RNA secondary structure in the 3′ nontranslated region. Expression, purification and preliminary crystallographic characterization of the NS3 helicase domain are reported. It is shown that Kunjin virus helicase may adopt a dimeric assembly in absence of nucleic acids, oligomerization being a means to provide the helicases with multiple nucleic acid-binding capability, facilitating translocation along the RNA strands. Kunjin virus NS3 helicase domain is an attractive model for studying the molecular mechanisms of flavivirus replication, while simultaneously providing a new basis for the rational development of anti-flaviviral compounds.

  16. Nanocrystalline materials: recent advances in crystallographic characterization techniques

    PubMed Central

    Ringe, Emilie

    2014-01-01

    Most properties of nanocrystalline materials are shape-dependent, providing their exquisite tunability in optical, mechanical, electronic and catalytic properties. An example of the former is localized surface plasmon resonance (LSPR), the coherent oscillation of conduction electrons in metals that can be excited by the electric field of light; this resonance frequency is highly dependent on both the size and shape of a nanocrystal. An example of the latter is the marked difference in catalytic activity observed for different Pd nanoparticles. Such examples highlight the importance of particle shape in nanocrystalline materials and their practical applications. However, one may ask ‘how are nanoshapes created?’, ‘how does the shape relate to the atomic packing and crystallography of the material?’, ‘how can we control and characterize the external shape and crystal structure of such small nanocrystals?’. This feature article aims to give the reader an overview of important techniques, concepts and recent advances related to these questions. Nucleation, growth and how seed crystallography influences the final synthesis product are discussed, followed by shape prediction models based on seed crystallography and thermodynamic or kinetic parameters. The crystallographic implications of epitaxy and orientation in multilayered, core-shell nanoparticles are overviewed, and, finally, the development and implications of novel, spatially resolved analysis tools are discussed. PMID:25485133

  17. Crystallographic Orientation of Cuttlebone Shield Determined by Electron Backscatter Diffraction

    NASA Astrophysics Data System (ADS)

    Cusack, Maggie; Chung, Peter

    2014-01-01

    In common with many cephalopod mollusks, cuttlefish produce an internal biomineral buoyancy device. This cuttlebone is analogous to a surf board in shape and structure, providing rigidity and a means of controlling buoyancy. The cuttlebone is composed of calcium carbonate in the form of aragonite and comprises an upper dorsal shield and a lower lamellar matrix. The lamellar matrix comprises layers of chambers with highly corrugated walls. The dorsal shield comprises bundles of aragonite needles stacked on top of each other. Electron backscatter diffraction analyses of the dorsal shield reveal that the c-axis of aragonite is parallel with the long axis of the needles in the bundles such that any spread in crystallographic orientation is consistent with the spread in orientation of the fibers as they radiate to form the overall structure of the dorsal shield. This arrangement of c-axis coincident with the long axis of the biomineral structure is similar to the arrangement in corals and in contrast to the situation in the molluskan aragonite nacre of brachiopod calcite where the c-axis is perpendicular to the aragonite tablet or calcite fiber, respectively.

  18. A crystallographic model for nickel base single crystal alloys

    NASA Technical Reports Server (NTRS)

    Dame, L. T.; Stouffer, D. C.

    1988-01-01

    The purpose of this research is to develop a tool for the mechanical analysis of nickel-base single-crystal superalloys, specifically Rene N4, used in gas turbine engine components. This objective is achieved by developing a rate-dependent anisotropic constitutive model and implementing it in a nonlinear three-dimensional finite-element code. The constitutive model is developed from metallurgical concepts utilizing a crystallographic approach. An extension of Schmid's law is combined with the Bodner-Partom equations to model the inelastic tension/compression asymmetry and orientation-dependence in octahedral slip. Schmid's law is used to approximate the inelastic response of the material in cube slip. The constitutive equations model the tensile behavior, creep response and strain-rate sensitivity of the single-crystal superalloys. Methods for deriving the material constants from standard tests are also discussed. The model is implemented in a finite-element code, and the computed and experimental results are compared for several orientations and loading conditions.

  19. Crystallographic studies of the Anthrax lethal toxin. Annual report

    SciTech Connect

    Frederick, C.A.

    1996-07-01

    The lethal form of Anthrax results from the inhalation of anthrax spores. Death is primarily due to the effects of the lethal toxin (Protective Antigen (PA) + Lethal Factor) from the causative agent, Bacillus anthracis. All the Anthrax vaccines currently in use or under development contain or produce PA, the major antigenic component of anthrax toxin, and there is a clear need for an improved vaccine for human use. In the previous report we described the first atomic resolution structure of PA, revealing that the molecule is composed largely of beta-sheets organized into four domains. This information can be used in the design. of recombinant PA vaccines. In this report we describe additional features of the full-length PA molecule derived from further crystallographic refinement and careful examination of the structure. We compare two crystal forms of PA grown at different pH values and discuss the functional implications. A complete definition of the function of each domain must await the crystal structure of the PA63 heptamer. We have grown crystals of the heptamer under both detergent and detergent-free conditions, and made substantial progress towards the crystal structure. The mechanism of anthrax intoxication in the light of our results is reviewed.

  20. CRYSTMET-The NRCC Metals Crystallographic Data File.

    PubMed

    Wood, Gordon H; Rodgers, John R; Gough, S Roger; Villars, Pierre

    1996-01-01

    CRYSTMET is a computer-readable database of critically evaluated crystallographic data for metals (including alloys, intermetallics and minerals) accompanied by pertinent chemical, physical and bibliographic information. It currently contains about 60 000 entries and covers the literature exhaustively from 1913. Scientific editing of the abstracted entries, consisting of numerous automated and manual checks, is done to ensure consistency with related, previously published studies, to assign structure types where necessary and to help guarantee the accuracy of the data and related information. Analyses of the entries and their distribution across key journals as a function of time show interesting trends in the complexity of the compounds studied as well as in the elements they contain. Two applications of CRYSTMET are the identification of unknowns and the prediction of properties of materials. CRYSTMET is available either online or via license of a private copy from the Canadian Scientific Numeric Database Service (CAN/SND). The indexed online search and analysis system is easy and economical to use yet fast and powerful. Development of a new system is under way combining the capabilities of ORACLE with the flexibility of a modern interface based on the Netscape browsing tool.

  1. Crystallization and preliminary crystallographic analysis of recombinant human galectin-1

    PubMed Central

    Scott, Stacy A.; Scott, Ken; Blanchard, Helen

    2007-01-01

    Galectin-1 is considered to be a regulator protein as it is ubiquitously expressed throughout the adult body and is responsible for a broad range of cellular regulatory functions. Interest in galectin-1 from a drug-design perspective is founded on evidence of its overexpression by many cancers and its immunomodulatory properties. The development of galectin-1-specific inhibitors is a rational approach to the fight against cancer because although galectin-1 induces a plethora of effects, null mice appear normal. X-ray crystallographic structure determination will aid the structure-based design of galectin-1 inhibitors. Here, the crystallization and preliminary diffraction analysis of human galectin-1 crystals generated under six different conditions is reported. X-ray diffraction data enabled the assignment of unit-cell parameters for crystals grown under two conditions, one belongs to a tetragonal crystal system and the other was determined as monoclinic P21, representing two new crystal forms of human galectin-1. PMID:18007053

  2. Correlating Atom Probe Crystallographic Measurements with Transmission Kikuchi Diffraction Data.

    PubMed

    Breen, Andrew J; Babinsky, Katharina; Day, Alec C; Eder, K; Oakman, Connor J; Trimby, Patrick W; Primig, Sophie; Cairney, Julie M; Ringer, Simon P

    2017-03-14

    Correlative microscopy approaches offer synergistic solutions to many research problems. One such combination, that has been studied in limited detail, is the use of atom probe tomography (APT) and transmission Kikuchi diffraction (TKD) on the same tip specimen. By combining these two powerful microscopy techniques, the microstructure of important engineering alloys can be studied in greater detail. For the first time, the accuracy of crystallographic measurements made using APT will be independently verified using TKD. Experimental data from two atom probe tips, one a nanocrystalline Al-0.5Ag alloy specimen collected on a straight flight-path atom probe and the other a high purity Mo specimen collected on a reflectron-fitted instrument, will be compared. We find that the average minimum misorientation angle, calculated from calibrated atom probe reconstructions with two different pole combinations, deviate 0.7° and 1.4°, respectively, from the TKD results. The type of atom probe and experimental conditions appear to have some impact on this accuracy and the reconstruction and measurement procedures are likely to contribute further to degradation in angular resolution. The challenges and implications of this correlative approach will also be discussed.

  3. Crystallographic orientation variation of isothermal pearlite under high magnetic field

    SciTech Connect

    Meng, Lan Zhou, Xiaoling Chen, Jianhao

    2015-07-15

    Crystallographic orientation (CO) variation of magnetic-induced pearlite (MIP) during its microstructure evolution in 19.8 T was investigated by electron back-scatter diffraction (EBSD). It is closely related to the isothermal temperatures (ITs) and the applied magnetic time (MT) during the process of MIP formation. The <100> easy magnetization direction in MIP colonies is strengthened with the MT within the certain transformed fraction of MIP (f{sub MIP}) at the relatively lower IT (983 K) above the eutectoid temperature but below the magnetically shifted upward eutectoid temperature, while this special CO tends to be weakened at a relatively higher IT (995 K). For the same MT, the higher the IT, the relatively larger is the proportion in <100> orientation for MIP colonies at the early growth stage. These results have demonstrated that the change of <100> orientation of MIP is closely related to the growth rate of pearlite ferrite (PF), and strengthened mainly at early transformation stage. When f{sub MIP} reaches some value, the growth rate of MIP at other COs, such as <110>, even at the hard magnetization direction, turns to present speed-up. - Highlights: • HMF can induce pearlite with different fractions above the eutectoid temperature. • CO is closely related to isothermal temperatures and applied magnetic time. • <100> direction is related to the growth rate of PF, and strengthened at early stage. • When f{sub MIP} reaches some value, the growth rate at other COs turns to present speed-up.

  4. Crystallographic orientation inhomogeneity and crystal splitting in biogenic calcite

    PubMed Central

    Checa, Antonio G.; Bonarski, Jan T.; Willinger, Marc G.; Faryna, Marek; Berent, Katarzyna; Kania, Bogusz; González-Segura, Alicia; Pina, Carlos M.; Pospiech, Jan; Morawiec, Adam

    2013-01-01

    The calcitic prismatic units forming the outer shell of the bivalve Pinctada margaritifera have been analysed using scanning electron microscopy–electron back-scatter diffraction, transmission electron microscopy and atomic force microscopy. In the initial stages of growth, the individual prismatic units are single crystals. Their crystalline orientation is not consistent but rather changes gradually during growth. The gradients in crystallographic orientation occur mainly in a direction parallel to the long axis of the prism, i.e. perpendicular to the shell surface and do not show preferential tilting along any of the calcite lattice axes. At a certain growth stage, gradients begin to spread and diverge, implying that the prismatic units split into several crystalline domains. In this way, a branched crystal, in which the ends of the branches are independent crystalline domains, is formed. At the nanometre scale, the material is composed of slightly misoriented domains, which are separated by planes approximately perpendicular to the c-axis. Orientational gradients and splitting processes are described in biocrystals for the first time and are undoubtedly related to the high content of intracrystalline organic molecules, although the way in which these act to induce the observed crystalline patterns is a matter of future research. PMID:23804442

  5. Nanocrystalline materials: recent advances in crystallographic characterization techniques.

    PubMed

    Ringe, Emilie

    2014-11-01

    Most properties of nanocrystalline materials are shape-dependent, providing their exquisite tunability in optical, mechanical, electronic and catalytic properties. An example of the former is localized surface plasmon resonance (LSPR), the coherent oscillation of conduction electrons in metals that can be excited by the electric field of light; this resonance frequency is highly dependent on both the size and shape of a nanocrystal. An example of the latter is the marked difference in catalytic activity observed for different Pd nanoparticles. Such examples highlight the importance of particle shape in nanocrystalline materials and their practical applications. However, one may ask 'how are nanoshapes created?', 'how does the shape relate to the atomic packing and crystallography of the material?', 'how can we control and characterize the external shape and crystal structure of such small nanocrystals?'. This feature article aims to give the reader an overview of important techniques, concepts and recent advances related to these questions. Nucleation, growth and how seed crystallography influences the final synthesis product are discussed, followed by shape prediction models based on seed crystallography and thermodynamic or kinetic parameters. The crystallographic implications of epitaxy and orientation in multilayered, core-shell nanoparticles are overviewed, and, finally, the development and implications of novel, spatially resolved analysis tools are discussed.

  6. Crystallization and preliminary crystallographic analysis of recombinant human galectin-1

    SciTech Connect

    Scott, Stacy A.; Scott, Ken; Blanchard, Helen

    2007-11-01

    Human galectin-1 has been cloned, expressed in E. coli, purified and crystallized in the presence of both lactose (ligand) and β-mercaptoethanol under six different conditions. The X-ray diffraction data obtained have enabled the assignment of unit-cell parameters for two novel crystal forms of human galectin-1. Galectin-1 is considered to be a regulator protein as it is ubiquitously expressed throughout the adult body and is responsible for a broad range of cellular regulatory functions. Interest in galectin-1 from a drug-design perspective is founded on evidence of its overexpression by many cancers and its immunomodulatory properties. The development of galectin-1-specific inhibitors is a rational approach to the fight against cancer because although galectin-1 induces a plethora of effects, null mice appear normal. X-ray crystallographic structure determination will aid the structure-based design of galectin-1 inhibitors. Here, the crystallization and preliminary diffraction analysis of human galectin-1 crystals generated under six different conditions is reported. X-ray diffraction data enabled the assignment of unit-cell parameters for crystals grown under two conditions, one belongs to a tetragonal crystal system and the other was determined as monoclinic P2{sub 1}, representing two new crystal forms of human galectin-1.

  7. Low temperature and high pressure thermoelastic and crystallographic properties of SrZrO3 perovskite in the Pbnm phase

    NASA Astrophysics Data System (ADS)

    Knight, Kevin S.; Bull, Craig L.

    2016-12-01

    The thermoelastic and structural properties of SrZrO3 perovskite in the Pnma (Pbnm) phase have been studied using neutron powder diffraction at 82 temperatures between 11 K and 406 K at ambient pressure, and at sixteen pressures between 0.07 and 6.7 GPa at ambient temperature. The bulk modulus, derived by fitting the equation of state to a second order Birch-Murnaghan equation-of-state, 157(5) GPa, is in excellent agreement with that deduced in a recent resonant ultrasound investigation. Experimental axial compressional moduli are in agreement with those calculated from the elastic stiffness coefficients derived by ab-initio calculation, although the experimental bulk modulus is significantly softer than that calculated. Following low temperature saturation for temperatures less than 40 K, the unit cell monotonically increases with a predicted high temperature limit in the volume expansivity of ∼2.65 × 10-5 K-1. Axial linear thermal expansion coefficients are found to be in the order αb < αc < αa for all temperatures greater than 20 K with the b axis indicating a weak, low temperature negative expansion coefficient at low temperatures. The thermoelastic properties of SrZrO3 can be approximated by a two-term Debye model for the phonon density of states with Debye temperatures of 238(4) K and 713(6) K derived in a self-consistent manner by simultaneously fitting the isochoric heat capacity and the unit cell volume. Atomic displacement parameters have been fitted to a modified Debye model in which the zero-point term is an additional refinable variable and shows the cations and anions have well separated Debye temperatures, mirroring the need for two Debye-like distributions in the vibrational density of states. The temperature dependence of the crystal structure is presented in terms of the amplitudes of the seven symmetry-adapted basis vectors of the aristotype phase that are consistent with space group Pbnm, thus permitting a direct measure of the order

  8. Synthetic, crystallographic, computational, and biological studies of 1,4-difluorobenzo[c]phenanthrene and its metabolites.

    PubMed

    Bae, Suyeal; Mah, Heduck; Chaturvedi, Surendrakumar; Jeknic, Tamara Musafia; Baird, William M; Katz, Amy K; Carrell, H L; Glusker, Jenny P; Okazaki, Takao; Laali, Kenneth K; Zajc, Barbara; Lakshman, Mahesh K

    2007-09-28

    1,4-Difluorobenzo[c]phenanthrene (1,4-DFBcPh) and its putative metabolites, the dihydrodiol and diol epoxides, have been synthesized and structurally characterized, and the extent of DNA binding by the metabolites has been assessed. 1,4-DFBcPh and 1,4-difluoro-10-methoxybenzo[c]phenanthrene were prepared by photochemical cyclization of appropriate naphthylphenylethylenes. The dihydrodiol was synthesized from 1,4-difluoro-10-methoxybenzo[c]phenanthrene, and the diol epoxides were diastereoselectively synthesized from the dihydrodiol. Interesting differences were noted in 1H NMR spectra of the series 1 (syn) diol epoxides of benzo[c]phenanthrene (BcPh) and 1,4-DFBcPh; the BcPh diol epoxide displays a quasi-diequatorial orientation of the hydroxyl groups, but in the 1,4-DFBcPh case these are diaxially disposed. This difference probably stems from the presence of the fjord-region fluorine atom in 1,4-DFBcPh. A through-space, fjord-region H-F coupling has also been observed for 1,4-DFBcPh and its derivatives. Comparative X-ray crystallographic analyses of BcPh and 1,4-DFBcPh and their dihydrodiols show that introduction of fluorine increases the molecular distortion by about 6-7 degrees . As a guide to estimating the molecular distortion and its effects, and for comparison with the X-ray structures in known cases, optimized structures of BcPh, 1,4-DFBcPh, and 1,4-DMBcPh (the dimethyl analogue) as well as their dihydrodiols and diol epoxides were computed. Relative aromaticities of these compounds were assessed by nucleus-independent chemical shift calculations, and 13C NMR chemical shifts were computed by gauge-inducing atomic orbital calculations. 1,4-DFBcPh and its dihydrodiol were subjected to metabolism, and the amount of DNA binding in human breast cancer MCF-7 cells was assessed. The extent of DNA binding was then compared with that for BcPh and its dihydrodiol and the potent carcinogen benzo[a]pyrene. The 1,4-DFBcPh series 2 (anti) diol epoxide-derived DNA

  9. CRYSTALLOGRAPHICALLY ANISOTROPIC SHAPE OF FORSTERITE: NEW PROBE FOR EVALUATING DUST FORMATION HISTORY FROM INFRARED SPECTROSCOPY

    SciTech Connect

    Takigawa, Aki; Tachibana, Shogo

    2012-05-10

    Crystalline dust has been observed by infrared spectroscopy around dust-enshrouded asymptotic giant branch stars, in protoplanetary disks, and from some comets. Crystalline materials often have a specific shape related to a specific crystallographic orientation (crystallographically anisotropic shape), which reflects the anisotropic nature of crystals, and their infrared spectral features depend on crystallographically anisotropic shapes. The crystallographically anisotropic shape is thus a potentially powerful probe to evaluate circumstellar dust-forming conditions quantitatively. In order to assess the possibility to determine the crystallographically anisotropic shape from infrared spectra, we calculated mass absorption coefficients for ellipsoidal forsterite particles, the most abundant circumstellar crystalline silicate, elongated and flattened along the crystallographic a-, b-, and c-axes with various aspect ratios in the wavelength range of 9-70 {mu}m. It was found that differences in infrared features caused by various crystallographicaly anisotropic shapes are distinguishable from each other irrespective of the effects of temperature, size, chemical composition, and grain edges of forsterite in the range of 9-12 {mu}m and 15-20 {mu}m. We thus concluded that the crystallographically anisotropic shape of forsterite can be deduced from peak features in infrared spectra. We also showed that the crystallographically anisotropic shapes formed by evaporation and condensation of forsterite can be distinguished from each other and the temperature condition for evaporation can be evaluated from the peak features. We applied the present results to the infrared spectrum of a protoplanetary disk HD100546 and found that a certain fraction ({approx}25%) of forsterite dust may have experienced high-temperature evaporation (>1600 K).

  10. Crystallographic control on the substructure of nacre tablets.

    PubMed

    Checa, Antonio G; Mutvei, Harry; Osuna-Mascaró, Antonio J; Bonarski, Jan T; Faryna, Marek; Berent, Katarzyna; Pina, Carlos M; Rousseau, Marthe; Macías-Sánchez, Elena

    2013-09-01

    Nacre tablets of mollusks develop two kinds of features when either the calcium carbonate or the organic portions are removed: (1) parallel lineations (vermiculations) formed by elongated carbonate rods, and (2) hourglass patterns, which appear in high relief when etched or in low relief if bleached. In untreated tablets, SEM and AFM data show that vermiculations correspond to aligned and fused aragonite nanogloblules, which are partly surrounded by thin organic pellicles. EBSD mapping of the surfaces of tablets indicates that the vermiculations are invariably parallel to the crystallographic a-axis of aragonite and that the triangles are aligned with the b-axis and correspond to the advance of the {010} faces during the growth of the tablet. According to our interpretation, the vermiculations appear because organic molecules during growth are expelled from the a-axis, where the Ca-CO3 bonds are the shortest. In this way, the subunits forming nacre merge uninterruptedly, forming chains parallel to the a-axis, whereas the organic molecules are expelled to the sides of these chains. Hourglass patterns would be produced by preferential adsorption of organic molecules along the {010}, as compared to the {100} faces. A model is presented for the nanostructure of nacre tablets. SEM and EBSD data also show the existence within the tablets of nanocrystalline units, which are twinned on {110} with the rest of the tablet. Our study shows that the growth dynamics of nacre tablets (and bioaragonite in general) results from the interaction at two different and mutually related levels: tablets and nanogranules.

  11. Shape and crystallographic orientation of nanodiamonds for quantum sensing.

    PubMed

    Ong, S Y; Chipaux, M; Nagl, A; Schirhagl, R

    2017-01-23

    Nanodiamonds with dimensions down to a few tens of nanometers containing nitrogen-vacancy (NV) color centers have revealed their potential as powerful and versatile quantum sensors with a unique combination of spatial resolution and sensitivity. The NV centers allow transducing physical properties, such as strain, temperature, and electric or magnetic field, to an optical transition that can be detected in the single photon range. For example, this makes it possible to sense a single electron spin or a few nuclear spins by detecting their magnetic resonance. The location and orientation of these defects with respect to the diamond surface play a crucial role in interpreting the data and predicting their sensitivities. Despite its relevance, the geometry of these nanodiamonds has never been thoroughly investigated. Without accurate data, spherical models have been applied to interpret or predict results in the past. With the use of High Resolution Transmission Electron Microscopy (HR-TEM), Scanning Electron Microscopy (SEM) and Atomic Force Microscopy (AFM), we investigated nanodiamonds with an average hydrodynamic diameter of 25 nm (the most common type for quantum sensing) and found a flake-like geometry, with 23.2 nm and 4.5 nm being the average lateral and vertical dimensions. We have also found evidence for a preferred crystallographic orientation of the main facet in the (110) direction. Furthermore, we discuss the consequences of this difference in geometry on diamond-based applications. Shape not only influences the creation efficiency of nitrogen-vacancy centers and their quantum coherence properties (and thus sensing performance), but also the optical properties of the nanodiamonds, their interaction with living cells, and their surface chemistry.

  12. Chemical and crystallographic events in the caries process.

    PubMed

    LeGeros, R Z

    1990-02-01

    The chemical and crystallographic events associated with the caries process can be described based on the results from the following studies: (a) effects of carbonate, magnesium, fluoride, and strontium on the physico-chemical properties--lattice parameters, crystallinity (crystal size and strain); dissolution properties of synthetic apatites; (b) factors influencing the in vitro formation and transformation of DCPD, OCP, AP (Ca-deficient apatites), FAP, beta-TCMP (Mg-substituted), and CaF2; and (c) studies on properties (crystallinity, composition, chemical, and thermal stabilities) of enamel, dentin, and bone. The dissolution of CO3-rich/Mg-rich/F-poor dental apatite crystals and re-precipitation of CO3-poor/Mg-poor/F-rich apatite in the presence of F- ions in solution contribute to a more acid-resistant surface layer of the caries lesion. Fluoride promotes the formation of less Ca-deficient and more stable apatite crystals. The presence of Ca, P, and F in solution inhibits dissolution of apatite more than does the presence of F alone. Low levels of F in solution promote the formation of (F, OH)-apatite, even under very acid conditions; an increase in F levels causes the formation of CaF2 at the expense of DCPD or apatite, especially in acid conditions. F in apatite and/or in solution suppresses extensive dissolution of dental apatite and enhances the formation of (F, OH)-apatite crystals which are more resistant against acid-dissolution than are F-free apatite crystals.

  13. A Position-Space Renormalization-Group Approach for Driven Diffusive Systems Applied to the One-Dimensional Driven Asymmetric Chain

    NASA Astrophysics Data System (ADS)

    Georgiev, Ivan T.; McKay, Susan R.

    2001-03-01

    We present a position-space renormalization-group method for nonequilibrium systems, and illustrate its application using the one-dimensional driven asymmetric chain. The dynamics in this case are characterized by three parameters: the probability α that a particle will enter the chain from the left boundary, the probability β that a particle will exit the chain at the right boundary, and the probability p that a particle will jump to its right neighboring site if that site is empty. Rescaling trajectories flow in the space of these probabilities and the dynamics are implemented sequentially. The phase diagram for the steady states consists of three distinct regions, one with high current and two others distinguished by their average densities. This method yields a multicritical point at α_c=β_c=0.5, in agreement with the exact solution.(B. Derrida, et al., J. Phys. A: Math. Gen. 26), 1493 (1993); G. Schutz and E. Domany, J. Stat. Phys. 72, 277 (1993). We find the exponent ν = 2.71 associated with this fixed point, as compared with the exact value of 2.00.

  14. An International Strategy for Human Exploration of the Moon: The International Space Exploration Coordination Group (ISECG) Reference Architecture for Human Lunar Exploration

    NASA Technical Reports Server (NTRS)

    Laurini, Kathleen C.; Hufenbach, Bernhard; Junichiro, Kawaguchi; Piedboeuf, Jean-Claude; Schade, Britta; Lorenzoni, Andrea; Curtis, Jeremy; Hae-Dong, Kim

    2010-01-01

    The International Space Exploration Coordination Group (ISECG) was established in response to The Global Exploration Strategy: The Framework for Coordination developed by fourteen space agencies and released in May 2007. Several ISECG participating space agencies have been studying concepts for human exploration of the moon that allow individual and collective goals and objectives to be met. This 18 month study activity culminated with the development of the ISECG Reference Architecture for Human Lunar Exploration. The reference architecture is a series of elements delivered over time in a flexible and evolvable campaign. This paper will describe the reference architecture and how it will inform near-term and long-term programmatic planning within interested agencies. The reference architecture is intended to serve as a global point of departure conceptual architecture that enables individual agency investments in technology development and demonstration, International Space Station research and technology demonstration, terrestrial analog studies, and robotic precursor missions to contribute towards the eventual implementation of a human lunar exploration scenario which reflects the concepts and priorities established to date. It also serves to create opportunities for partnerships that will support evolution of this concept and its eventual realization. The ISECG Reference Architecture for Human Lunar Exploration (commonly referred to as the lunar gPoD) reflects the agency commitments to finding an effective balance between conducting important scientific investigations of and from the moon, as well as demonstrating and mastering the technologies and capabilities to send humans farther into the Solar System. The lunar gPoD begins with a robust robotic precursor phase that demonstrates technologies and capabilities considered important for the success of the campaign. Robotic missions will inform the human missions and buy down risks. Human exploration will start

  15. A complement to the modern crystallographer's toolbox: caged gadolinium complexes with versatile binding modes.

    PubMed

    Stelter, Meike; Molina, Rafael; Jeudy, Sandra; Kahn, Richard; Abergel, Chantal; Hermoso, Juan A

    2014-06-01

    A set of seven caged gadolinium complexes were used as vectors for introducing the chelated Gd(3+) ion into protein crystals in order to provide strong anomalous scattering for de novo phasing. The complexes contained multidentate ligand molecules with different functional groups to provide a panel of possible interactions with the protein. An exhaustive crystallographic analysis showed them to be nondisruptive to the diffraction quality of the prepared derivative crystals, and as many as 50% of the derivatives allowed the determination of accurate phases, leading to high-quality experimental electron-density maps. At least two successful derivatives were identified for all tested proteins. Structure refinement showed that the complexes bind to the protein surface or solvent-accessible cavities, involving hydrogen bonds, electrostatic and CH-π interactions, explaining their versatile binding modes. Their high phasing power, complementary binding modes and ease of use make them highly suitable as a heavy-atom screen for high-throughput de novo structure determination, in combination with the SAD method. They can also provide a reliable tool for the development of new methods such as serial femtosecond crystallography.

  16. Purification, crystallization and preliminary crystallographic analysis of Gan1D, a GH1 6-phospho-β-galactosidase from Geobacillus stearothermophilus T1

    PubMed Central

    Lansky, Shifra; Zehavi, Arie; Dann, Roie; Dvir, Hay; Belrhali, Hassan; Shoham, Yuval; Shoham, Gil

    2014-01-01

    Geobacillus stearothermophilus T1 is a Gram-positive thermophilic soil bacterium that contains an extensive system for the utilization of plant cell-wall polysaccharides, including xylan, arabinan and galactan. The bacterium uses a number of extracellular enzymes that break down the high-molecular-weight polysaccharides into short oligosaccharides, which enter the cell and are further hydrolyzed into sugar monomers by dedicated intracellular glycoside hydrolases. The interest in the biochemical characterization and structural analysis of these proteins originates mainly from the wide range of their potential biotechnological applications. Studying the different hemicellulolytic utilization systems in G. stearothermophilus T1, a new galactan-utilization gene cluster was recently identified, which encodes a number of proteins, one of which is a GH1 putative 6-phospho-β-galactosidase (Gan1D). Gan1D has recently been cloned, overexpressed, purified and crystallized as part of its comprehensive structure–function study. The best crystals obtained for this enzyme belonged to the triclinic space group P1, with average crystallographic unit-cell parameters of a = 67.0, b = 78.1, c = 92.1 Å, α = 102.4, β = 93.5, γ = 91.7°. A full diffraction data set to 1.33 Å resolution has been collected for the wild-type enzyme, as measured from flash-cooled crystals at 100 K, using synchrotron radiation. These data are currently being used for the detailed three-dimensional crystal structure analysis of Gan1D. PMID:24637762

  17. An EXAFS spectroscopic, large-angle X-ray scattering, and crystallographic study of hexahydrated, dimethyl sulfoxide and pyridine 1-oxide hexasolvated mercury(II) ions.

    PubMed

    Persson, Ingmar; Eriksson, Lars; Lindqvist-Reis, Patric; Persson, Per; Sandström, Magnus

    2008-01-01

    The structure of the solvated mercury(II) ion in water and dimethyl sulfoxide has been studied by means of large-angle X-ray scattering (LAXS) and extended X-ray absorption fine structure (EXAFS) techniques. The distribution of the Hg-O distances is unusually wide and asymmetric in both solvents. In aqueous solution, hexahydrated [Hg(OH(2))(6)](2+) ions in a distorted octahedral configuration, with the centroid of the Hg-O distance at 2.38(1) A, are surrounded by a diffuse second hydration sphere with HgO(II) distances of 4.20(2) A. In dimethyl sulfoxide, the six Hg-O and HgS distances of the hexasolvated [Hg{OS(CH(3))(2)}(6)](2+) complex are centered around 2.38(1) and 3.45(2) A, respectively. The crystal structure of hexakis(pyridine 1-oxide)mercury(II) perchlorate has been redetermined. The space group R(-)3 implies six equal Hg-O distances of 2.3416(7) A for the [Hg(ONC(5)H(5))(6)](2+) complex at 100 K. However, EXAFS studies of this compound, and of the solids hexaaquamercury(II) perchlorate and hexakis(dimethyl sulfoxide)mercury(II) trifluoromethanesulfonate, also with six equidistant Hg-O bonds according to crystallographic results, reveal in all cases strongly asymmetric Hg-O distance distributions. Vibronic coupling of valence states in a so-called pseudo-Jahn-Teller effect probably induces the distorted configurations.

  18. An EXAFS Spectroscopic, Large-Angle X-Ray Scattering, And Crystallographic Study of Hexahydrated, Dimethyl Sulfoxide And Pyridine 1-Oxide Hexasolvated Mercury(II) Ions

    SciTech Connect

    Persson, I.; Eriksson, L.; Lindqvist-Reis, P.; Persson, P.; Sandstrom, M.

    2009-05-21

    The structure of the solvated mercury(II) ion in water and dimethyl sulfoxide has been studied by means of large-angle X-ray scattering (LAXS) and extended X-ray absorption fine structure (EXAFS) techniques. The distribution of the Hg-O distances is unusually wide and asymmetric in both solvents. In aqueous solution, hexahydrated [Hg(OH{sub 2}){sub 6}]{sup 2+} ions in a distorted octahedral configuration, with the centroid of the HgO distance at 2.38(1) {angstrom}, are surrounded by a diffuse second hydration sphere with HgOII distances of 4.20(2) {angstrom}. In dimethyl sulfoxide, the six HgO and HgS distances of the hexasolvated [Hg{l_brace}OS(CH{sub 3}){sub 2}{r_brace}{sub 6}]{sup 2+} complex are centered around 2.38(1) and 3.45(2) {angstrom}, respectively. The crystal structure of hexakis(pyridine 1-oxide)mercury(II) perchlorate has been redetermined. The space group R implies six equal HgO distances of 2.3416(7) {angstrom} for the [Hg(ONC{sub 5}H{sub 5}){sub 6}]{sup 2+} complex at 100 K. However, EXAFS studies of this compound, and of the solids hexaaquamercury(II) perchlorate and hexakis(dimethyl sulfoxide)mercury(II) trifluoromethanesulfonate, also with six equidistant HgO bonds according to crystallographic results, reveal in all cases strongly asymmetric HgO distance distributions. Vibronic coupling of valence states in a so-called pseudo-Jahn-Teller effect probably induces the distorted configurations.

  19. Synthesis and study of the crystallographic and magnetic structure of DyFeMnO{sub 5}: A new ferrimagnetic oxide

    SciTech Connect

    Martinez-Lope, M.J.; Retuerto, M.; Alonso, J.A. Pomjakushin, V.

    2008-09-15

    The title oxide has been obtained by replacing Mn{sup 3+} by Fe{sup 3+} in the parent oxide DyMn{sub 2}O{sub 5}. The crystallographic and magnetic structures have been analysed from neutron powder diffraction (NPD) data, in complement with susceptibility and magnetic measurements. DyFeMnO{sub 5} is orthorhombic, belonging to the Pbam space group as the parent compound. The crystal structure contains infinite chains of edge-sharing Mn{sup 4+}O{sub 6} octahedra, interconnected by dimer units of Fe{sup 3+}O{sub 5} square pyramids. There is a certain antisite disorder in the crystal structure, with 8.0% of the Mn{sup 4+} sites occupied by Fe cations, and 8.2% of the Fe{sup 3+} positions occupied by Mn{sup 3+} cations. The magnetization measurements show that DyFeMnO{sub 5} presents magnetic order below T{sub C}{approx}178 K; a study of the magnetic structure from the low-temperature NPD patterns indicates an antiferromagnetic coupling of the Mn{sup 4+} and Fe{sup 3+} spins, with the polarization of the Dy{sup 3+} magnetic moments parallel to the those of the Fe sublattice. - Graphical abstract: DyFeMnO{sub 5} is orthorhombic (Pbam) as the parent DyMn{sub 2}O{sub 5} oxide. The crystal structure contains infinite chains of edge-sharing Mn{sup 4+}O{sub 6} octahedra, interconnected by dimer units of Fe{sup 3+}O{sub 5} square pyramids. It is ferrimagnetic below T{sub C}{approx}178 K; a NPD study indicated an antiferromagnetic coupling of the Mn{sup 4+} and Fe{sup 3+} spins, with Dy{sup 3+} magnetic moments parallel to those of Fe.

  20. Crystallographic transformation of limestone during calcination under CO2.

    PubMed

    Valverde, Jose Manuel; Medina, Santiago

    2015-09-14

    The calcination reaction of limestone (CaCO3) to yield lime (CaO) is at the heart of many industrial applications as well as natural processes. In the recently emerged calcium-looping technology, CO2 capture is accomplished by the carbonation of CaO in a gas-solid reactor (carbonator). CaO is derived by the calcination of limestone in a calciner reactor under necessarily high CO2 partial pressure and high temperature. In situ X-ray diffraction (XRD) has been employed in this work to gain further insight into the crystallographic transformation that takes place during the calcination of limestone under CO2, at partial pressures (P) close to the equilibrium pressure (Peq) and at high temperature. Calcination under these conditions becomes extremely slow. The in situ XRD analysis presented here suggests the presence of an intermediate metastable CaO* phase stemming from the parent CaCO3 structure. According to the reaction mechanism proposed elsewhere, the exothermicity of the CaO* → CaO transformation and high values of P/Peq inhibit the nucleation of CaO at high temperatures. The wt% of CaO* remains at a relatively high level during slow calcination. Two diverse stages have been identified in the evolution of CaO crystallite size, L. Initially, L increases with CaCO3 conversion, following a logarithmic law. Slow calcination allows the crystallite size to grow up from a few nanometers at nucleation up to around 100 nm near the end of conversion. Otherwise, quick calcination at relatively lower CO2 concentrations limits CaO crystallite growth. Once calcination reaches an advanced state, the presence of CaO* drops to zero and the rate of increase of the CaO crystallite size is significantly hindered. Arguably, the first stage in CaO crystallite growth is driven by aggregation of the metastable CaO* nanocrystals, due to surface attractive forces, whereas the second one is consistent with sintering of the aggregated CaO crystals, and persists with time after full

  1. Local dynamics of proteins and DNA evaluated from crystallographic B factors

    PubMed Central

    Schneider, Bohdan; Gelly, Jean-Christophe; de Brevern, Alexandre G.; Černý, Jiří

    2014-01-01

    The dynamics of protein and nucleic acid structures is as important as their average static picture. The local molecular dynamics concealed in diffraction images is expressed as so-called B factors. To find out how the crystal-derived B factors represent the dynamic behaviour of atoms and residues of proteins and DNA in their complexes, the distributions of scaled B factors from a carefully curated data set of over 700 protein–DNA crystal structures were analyzed [Schneider et al. (2014 ▶), Nucleic Acids Res. 42, 3381–3394]. Amino acids and nucleotides were categorized based on their molecular neighbourhood as solvent-accessible, solvent-inaccessible (i.e. forming the protein core) or lying at protein–protein or protein–DNA interfaces; the backbone and side-chain atoms were analyzed separately. The B factors of two types of crystal-ordered water molecules were also analyzed. The analysis confirmed several expected features of protein and DNA dynamics, but also revealed surprising facts. Solvent-accessible amino acids have B factors that are larger than those of residues at the biomolecular interfaces, and core-forming amino acids are the most restricted in their movement. A unique feature of the latter group is that their side-chain and backbone atoms are restricted in their movement to the same extent; in all other amino-acid groups the side chains are more floppy than the backbone. The low values of the B factors of water molecules bridging proteins with DNA and the very large fluctuations of DNA phosphates are surprising. The features discriminating different types of residues are less pronounced in structures with lower crystallographic resolution. Some of the observed trends are likely to be the consequence of improper refinement protocols that may need to be rectified. PMID:25195754

  2. Green apatites: hydride ions, electrons and their interconversion in the crystallographic channel.

    PubMed

    Hayashi, Katsuro; Hosono, Hideo

    2016-03-21

    Hydride (H(-)) ions and electrons in channel sites of the lattice of calcium phosphate apatites are characterized. Solid-state chemical reduction using TiH2 is effective for doping of H(-) ions into apatites. Irradiation of the H(-) ion-doped apatite with ultraviolet (UV) light induces green coloration. Electron paramagnetic resonance (EPR) reveals that this colour centre is attributed to electrons captured at a vacant anion site in the crystallographic channel, forming F(+) centres. Transient H(0) atoms are detected at low temperatures by EPR. The concentration of UV-induced electrons in the apatite at room temperature decays according to second-order kinetics because of the chemical reactions involving two electrons; overall, electron generation and thermal decay can be described as: H(-) + O(2-) ↔ 2e(-) + OH(-). (1)H magic angle spinning nuclear magnetic resonance spectroscopy is used to identify H(-) ions in the apatite, which are characterized by a chemical shift of +3.4 ppm. Various types of O-H groups including OH(-) ions in the channel and protons bound to phosphate groups are concurrently formed, and are identified by considering the relationship between the O-H stretching frequency and the (1)H chemical shift. The complementary results obtained by EPR and NMR reveal that the H(-) ions and transient H(0) atoms are located at the centre of Ca3 triangles in the apatite, while the electrons are located in the centre of Ca6 octahedra. These findings provide an effective approach for identifying new classes of mixed-oxide-hydride or -electride crystals.

  3. Crystallographic Preferred Orientation of Amphibole Experimentally Deformed in Simple Shear

    NASA Astrophysics Data System (ADS)

    Ko, B.; Jung, H.

    2013-12-01

    Seismic anisotropy of the intermediate to lower crust can be attributed to the crystallographic preferred orientation (CPO) of deformed amphibole because of its high anisotropy and abundance in the deep crust. However, the lack of in-depth studies on simple-shear experiments of amphibole has obstructed the view of the CPO of amphibole to explain the intricate flow patterns in the crust. Therefore, we conducted simple-shear deformation experiments of amphibolite at the pressure of 1 GPa and at the temperatures of 500 - 700°C. Starting material is a fine-grained natural amphibolite which consists of hornblende (70 %), anorthite (30 %), and minor ilmenite and titanite (~2 %). Sample was deformed to large shear strain with a strain rate of 10-5 to 10-4 s-1 by using a modified griggs apparatus installed at Seoul National University (SNU). Microstructure of the deformed amphibolite was observed by scanning electron microscope, and the CPO of hornblende was analyzed by electron backscatter diffraction (EBSD) technique with Channel 5 software. Deformed amphibolites showed strong grain-size reduction by fracturing with strain localization, suggesting that the dominant deformation mechanism was cataclastic flow accompanied by mechanical rotation of grains. We found three types of CPOs of hornblende: type-I, type-II, and type-III. All fabric types showed (100) plane aligning nearly parallel to the shear plane. Type-I fabric represented that [001] axes are aligned subparallel to the shear direction. Type-II fabric represented that (010) poles are aligned subparallel to the shear direction. Type-III fabric represented that (010) poles and [001] axes form a girdle nearly parallel to the shear plane. Type-I fabric was produced at low temperatures (500 - 550°C), but type-II and type-III fabrics were developed at higher temperatures (600 - 700°C) in a dry and wet condition, respectively. Seismic velocities and anisotropies corresponding to each CPO type were calculated. The P

  4. Real-space finite-difference approach for multi-body systems: path-integral renormalization group method and direct energy minimization method.

    PubMed

    Sasaki, Akira; Kojo, Masashi; Hirose, Kikuji; Goto, Hidekazu

    2011-11-02

    The path-integral renormalization group and direct energy minimization method of practical first-principles electronic structure calculations for multi-body systems within the framework of the real-space finite-difference scheme are introduced. These two methods can handle higher dimensional systems with consideration of the correlation effect. Furthermore, they can be easily extended to the multicomponent quantum systems which contain more than two kinds of quantum particles. The key to the present methods is employing linear combinations of nonorthogonal Slater determinants (SDs) as multi-body wavefunctions. As one of the noticeable results, the same accuracy as the variational Monte Carlo method is achieved with a few SDs. This enables us to study the entire ground state consisting of electrons and nuclei without the need to use the Born-Oppenheimer approximation. Recent activities on methodological developments aiming towards practical calculations such as the implementation of auxiliary field for Coulombic interaction, the treatment of the kinetic operator in imaginary-time evolutions, the time-saving double-grid technique for bare-Coulomb atomic potentials and the optimization scheme for minimizing the total-energy functional are also introduced. As test examples, the total energy of the hydrogen molecule, the atomic configuration of the methylene and the electronic structures of two-dimensional quantum dots are calculated, and the accuracy, availability and possibility of the present methods are demonstrated.

  5. Magnetic anisotropy induced by crystallographic orientation and morphological alignment in directionally-solidified eutectic Mn-Sb alloy

    NASA Astrophysics Data System (ADS)

    Lou, Chang-Sheng; Liu, Tie; Dong, Meng; Wu, Chun; Shao, Jian-Guo; Wang, Qiang

    2017-02-01

    The influences of the crystallographic orientation and morphological alignment upon the magnetic anisotropic behavior of polycrystalline materials were investigated. Microstructures obtained in eutectic Mn-Sb alloys via directional solidification simultaneously displayed crystallographic orientation and morphological alignment. Both the crystallographic orientation and the morphological alignment were able to induce magnetic anisotropy in the alloys, wherein the influence of the crystallographic orientation and the morphological alignment upon the magnetic anisotropic behavior of the alloys strongly depended upon their directions and exhibited either mutual promotion or competition. These findings may provide useful guidance for the fabrication design of functional magnetic materials.

  6. Crystallization and preliminary X-ray crystallographic analysis of the cysteine protease inhibitor clitocypin

    SciTech Connect

    Galeša, Katja; Brzin, Jože; Sabotič, Jerica; Turk, Dušan

    2006-01-01

    Clitocypin is a cysteine protease inhibitor from the mushroom Clitocybe nebularis. The protein has been purified from natural sources and crystallized in a variety of non-isomorphous forms belonging to monoclinic and triclinic space groups. Clitocypin is a cysteine protease inhibitor from the mushroom Clitocybe nebularis. The protein has been purified from natural sources and crystallized in a variety of non-isomorphous forms belonging to monoclinic and triclinic space groups. A diffraction data set to 1.55 Å resolution was obtained from a crystal belonging to space group P2, with unit-cell parameters a = 38.326, b = 33.597, c = 55.568 Å, β = 104°. An inability to achieve isomorphism forced the use of MAD and SAD phasing methods. Phasing is in progress.

  7. Crystallographic texture engineering through novel melt strategies via electron beam melting: Inconel 718

    DOE PAGES

    Dehoff, Ryan R.; Kirka, Michael M.; List, III, Frederick Alyious; ...

    2014-01-01

    Preliminary research has demonstrated the ability to utilise novel scan strategies in the electron beam melting (EBM) process to establish control of crystallographic texture within Inconel 718 deposits. Conventional EBM scan strategies and process parameters yield coarse columnar grains aligned parallel to the build direction. Through varying process parameters such as beam power, beam velocity, beam focus and scan strategy, the behaviour of the electron beam can be manipulated from a line source to a point source. The net effect of these variations is that the resulting crystallographic texture is controlled in a manner to produce either epitaxial deposits ormore » fully equiaxed deposits. Furthermore, this research demonstrates the ability to change the crystallographic texture on the macroscale indicating that EBM technology can be used to create complex geometric components with both site-specific microstructures and material properties.« less

  8. Crystallographic texture engineering through novel melt strategies via electron beam melting: Inconel 718

    SciTech Connect

    Dehoff, Ryan R.; Kirka, Michael M.; List, III, Frederick Alyious; Unocic, Kinga A.; Sames, William J.

    2014-01-01

    Preliminary research has demonstrated the ability to utilise novel scan strategies in the electron beam melting (EBM) process to establish control of crystallographic texture within Inconel 718 deposits. Conventional EBM scan strategies and process parameters yield coarse columnar grains aligned parallel to the build direction. Through varying process parameters such as beam power, beam velocity, beam focus and scan strategy, the behaviour of the electron beam can be manipulated from a line source to a point source. The net effect of these variations is that the resulting crystallographic texture is controlled in a manner to produce either epitaxial deposits or fully equiaxed deposits. Furthermore, this research demonstrates the ability to change the crystallographic texture on the macroscale indicating that EBM technology can be used to create complex geometric components with both site-specific microstructures and material properties.

  9. Experimental and Theoretical Investigation of Crystallographic Orientation Dependence of Nanoscratching of Single Crystalline Copper

    PubMed Central

    Geng, Yanquan; Zhang, Junjie; Yan, Yongda; Yu, Bowen; Geng, Lin; Sun, Tao

    2015-01-01

    In the present work, we perform experiments and molecular dynamics simulations to elucidate the underlying deformation mechanisms of single crystalline copper under the load-controlled multi-passes nanoscratching using a triangular pyramidal probe. The correlation of microscopic deformation behavior of the material with macroscopically-observed machining results is revealed. Moreover, the influence of crystallographic orientation on the nanoscratching of single crystalline copper is examined. Our simulation results indicate that the plastic deformation of single crystalline Cu under the nanoscratching is exclusively governed by dislocation mechanisms. However, there is no glissile dislocation structure formed due to the probe oscillation under the load-controlled mode. Both experiments and MD simulations demonstrate that the machined surface morphologies in terms of groove depth and surface pile-up exhibit strong crystallographic orientation dependence, because of different geometries of activated slip planes cutting with free surfaces and strain hardening abilities associated with different crystallographic orientations. PMID:26147506

  10. OAST Space Theme Workshop. Volume 3: Working group summary. 6: Power (P-2). A. Statement. B. Technology needs (form 1). C. Priority assessment (form 2)

    NASA Technical Reports Server (NTRS)

    1976-01-01

    Power requirements for the multipurpose space power platform, for space industrialization, SETI, the solar system exploration facility, and for global services are assessed for various launch dates. Priorities and initiatives for the development of elements of space power systems are described for systems using light power input (solar energy source) or thermal power input, (solar, chemical, nuclear, radioisotopes, reactors). Systems for power conversion, power processing, distribution and control are likewise examined.

  11. The effect of silicon crystallographic orientation on the formation of silicon nanoclusters during anodic electrochemical etching

    SciTech Connect

    Timokhov, D. F. Timokhov, F. P.

    2009-01-15

    Possible ways for increasing the photoluminescence quantum yield of porous silicon layers have been investigated. The effect of the anodization parameters on the photoluminescence properties for porous silicon layers formed on silicon substrates with different crystallographic orientations was studied. The average diameters for silicon nanoclusters are calculated from the photoluminescence spectra of porous silicon. The influence of the substrate crystallographic orientation on the photoluminescence quantum yield of porous silicon is revealed. A model explaining the effect of the substrate orientation on the photoluminescence properties for the porous silicon layers formed by anode electrochemical etching is proposed.

  12. The Ultrasonic Measurement of Crystallographic Orientation for Imaging Anisotropic Components with 2d Arrays

    NASA Astrophysics Data System (ADS)

    Lane, C. J. L.; Dunhill, A. K.; Drinkwater, B. W.; Wilcox, P. D.

    2011-06-01

    Single crystal components are used widely in the gas-turbine industry. However, these components are elastically anisotropic which causes difficulties when performing NDE inspections with ultrasound. Recently an ultrasonic algorithm for a 2D array has been corrected to perform the reliable volumetric inspection of single crystals. For the algorithm to be implemented the crystallographic orientation of the components must be known. This paper, therefore, develops and reviews crystallographic orientation methods using 2D ultrasonic arrays. The methods under examination are based on the anisotropic propagation of surface and bulk waves and an image-based orientation method is also considered.

  13. Phosphate tungsten bronze series: crystallographic and structural properties of low-dimensional conductors.

    PubMed

    Roussel, P; Pérez, O; Labbé, P

    2001-10-01

    Phosphate tungsten bronzes have been shown to be conductors of low dimensionality. A review of the crystallographic and structural properties of this huge series of compounds is given here, corresponding to the present knowledge of the different X-ray studies and electron microscopy investigations. Three main families are described, monophosphate tungsten bronzes, Ax(PO2)4(WO3)2m, either with pentagonal tunnels (MPTBp) or with hexagonal tunnels (MPTBh), and diphosphate tungsten bronzes, Ax(P2O4)2(WO3)2m, mainly with hexagonal tunnels (DPTBh). The general aspect of these crystal structures may be described as a building of polyhedra sharing oxygen corners made of regular stacking of WO3-type slabs with a thickness function of m, joined by slices of tetrahedral PO4 phosphate or P2O7 diphosphate groups. The relations of the different slabs with respect to the basic perovskite structure are mentioned. The structural description is focused on the tilt phenomenon of the WO6 octahedra inside a slab of WO3-type. In this respect, a comparison with the different phases of the WO3 crystal structures is established. The various modes of tilting and the different possible connections between two adjacent WO3-type slabs involve a great variety of structures with different symmetries, as well as the existence of numerous twins in MPTBp's. Several phase transitions, with the appearance of diffuse scattering and modulation phenomena, were analysed by X-ray scattering measurements and through the temperature dependence of various physical properties for the MPTBp's. The role of the W displacements within the WO3-type slabs, in two modulated structures (m = 4 and m = 10), already solved, is discussed. Finally, the complexity of the structural aspects of DPTBh's is explained on the basis of the average structures which are the only ones solved.

  14. Crystallographic preferred orientation and deformation of deep Earth minerals

    NASA Astrophysics Data System (ADS)

    Kaercher, Pamela Michelle

    This thesis aims to provide further insight into crystallographic preferred orientation (CPO) and deformation mechanisms active at high pressure. Preferred orientation of iron-rich magnesiowustite (Mg,Fe)O, a major mantle mineral phase, stishovite (SiO2), the high pressure polymorph of quartz that is likely present in the lower crust and mantle, and in NaMgF3 + NaCl, an analog system to lower mantle minerals MgSiO3 + MgO, have been examined with synchrotron X-ray diffraction while at high pressure in either a diamond anvil cell or a multianvil press. Magnesiowustite, (Mg0.08Fe0.88)O, and wustite, Fe0.94O, were compressed up to 37 GPa at ambient temperature in diamond anvil cells (DAC) at the Advanced Light Source (ALS). X-ray diffraction patterns were taken in situ in radial geometry in order to study the evolution of CPO through the cubic-to-rhombohedral phase transition. Under uniaxial stress in the DAC, cubic texture developed (i.e. {100} c planes aligned perpendicular to the compression direction). Variant selection of preferred orientation was observed immediately following the transition to the rhombohedral phase. Upon decompression in the DAC, FeO reverted back to cubic symmetry and the cubic texture reappeared, demonstrating that the transition is reversible and has texture memory. The crystal structure of the high pressure SiO2 polymorph stishovite has been studied in detail, but little is known about texture development during deformation, which provides information for understanding subduction of quartz-bearing crustal rocks into the mantle. Radial DAC experiments were done at the ALS and the Advanced Photon Source (APS) while collecting X-ray diffraction patterns in radial geometry to examine in situ development of CPO. Starting pressure in the sample chamber was still in the quartz stability field, and compression of quartz produced a weak texture, likely due to Dauphine twinning. Following compression of quartz into the stishovite stability field

  15. The effect of a proline residue on the rate of growth and the space group of alpha-spectrin SH3-domain crystals.

    PubMed

    Cámara-Artigas, Ana; Andújar-Sánchez, Monserrat; Ortiz-Salmerón, Emilia; Cuadri, Celia; Casares, Salvador

    2009-12-01

    alpha-Spectrin SH3-domain (Spc-SH3) crystallization is characterized by very fast growth of the crystals in the presence of ammonium sulfate as a precipitant agent. The origin of this behaviour can be attributed to the presence of a proline residue that participates in a crystal contact mimicking the binding of proline-rich sequences to SH3 domains. This residue, Pro20, is located in the RT loop and is the main contact in one of the interfaces present in the orthorhombic Spc-SH3 crystal structures. In order to understand the molecular interactions that are responsible for the very fast crystal growth of the wild-type (WT) Spc-SH3 crystals, the crystal structure of a triple mutant in which the residues Ser19-Pro20-Arg21 in the RT loop have been replaced by Gly19-Asp20-Ser21 (GDS Spc-SH3 mutant) has been solved. The removal of the critical proline residue results in slower nucleation of the Spc-SH3 crystals and a different arrangement of the protein molecules in the unit cell, leading to a crystal that belongs to the tetragonal space group P4(1)2(1)2, with unit-cell parameters a = b = 42.231, c = 93.655 A, and that diffracts to 1.45 A resolution. For both WT Spc-SH3 and the GDS mutant, light-scattering experiments showed that a dimer was formed in solution within a few minutes of the addition of 2 M ammonium sulfate at pH 6.5 and allowed the proposal of a mechanism for the nucleation and crystal growth of Spc-SH3 in which the Pro20 residue plays a key role in the rate of crystal growth.

  16. Structure determination of a major facilitator peptide transporter: Inward facing PepTSt from Streptococcus thermophilus crystallized in space group P3121

    PubMed Central

    Quistgaard, Esben M.; Martinez Molledo, Maria

    2017-01-01

    Major facilitator superfamily (MFS) peptide transporters (typically referred to as PepT, POT or PTR transporters) mediate the uptake of di- and tripeptides, and so play an important dietary role in many organisms. In recent years, a better understanding of the molecular basis for this process has emerged, which is in large part due to a steep increase in structural information. Yet, the conformational transitions underlying the transport mechanism are still not fully understood, and additional data is therefore needed. Here we report in detail the detergent screening, crystallization, experimental MIRAS phasing, and refinement of the peptide transporter PepTSt from Streptococcus thermophilus. The space group is P3121, and the protein is crystallized in a monomeric inward facing form. The binding site is likely to be somewhat occluded, as the lobe encompassing transmembrane helices 10 and 11 is markedly bent towards the central pore of the protein, but the extent of this potential occlusion could not be determined due to disorder at the apex of the lobe. Based on structural comparisons with the seven previously determined P212121 and C2221 structures of inward facing PepTSt, the structural flexibility as well as the conformational changes mediating transition between the inward open and inward facing occluded states are discussed. In conclusion, this report improves our understanding of the structure and conformational cycle of PepTSt, and can furthermore serve as a case study, which may aid in supporting future structure determinations of additional MFS transporters or other integral membrane proteins. PMID:28264013

  17. A Hubble Space Telescope Treasury Study of Star-forming Regions in the Local Group. II. Young Stellar Populations in M31

    NASA Astrophysics Data System (ADS)

    Bianchi, Luciana; Efremova, Boryana; Hodge, Paul; Kang, Yongbeom

    2012-11-01

    We studied the young stellar populations of 22 star-forming regions in the Andromeda galaxy (M31), with Hubble Space Telescope (HST) multi-band imaging from far-UV to I. The regions were selected from Galaxy Evolution Explorer (GALEX) wide-field far-UV imaging; they sample different environments and galactocentric distances from 6 to 22 kpc. They were imaged with 30 HST fields (360 distinct images, in six bandpasses), with a pixel scale of 0.38 pc projected on the sky, at the distance of M31. This study is part of HST treasury survey program HST-GO-11079, which includes star-forming regions in eight Local Group galaxies. We provide a merged catalog of six-band stellar photometry in the 30 M31 fields, containing 118,036 sources brighter than V and B ~ 23 mag. Each HST field covers about 0.3 kpc2 in M31, and contains up to ~7000 stars, of which the number varies by a factor of >7 among the target regions; a large fraction of the sample are hot massive stars, due to our choice of filters and exposures. We derived stellar physical parameters and interstellar extinction for individual sources by spectral energy distribution analysis with model-atmosphere colors, and used the results to infer ages, massive stars content, and extinction of the star-forming regions. Reddening is up to E(B - V) <~ 0.6 mag in some OB associations, and lowest in the outermost regions (average of lsim0.12 mag in OB184 at 21.9 kpc). We examined the spatial distribution (clustering) of the hot massive stars, and defined OB associations on various spatial scales from compact to wider, more spread out ones. A hierarchical structuring is observed, with small compact groups arranged within large complexes. Their areas vary from less than 10 to 105 pc2, and masses are up to ≈105 M ⊙, in the scales sampled by our analysis. Their cumulative mass distribution follows a power law, at least in part of the sampled regime. Hot-star counts in the young regions compare very well with integrated

  18. Hydrogen-bond interactions of nicotine and acetylcholine salts: a combined crystallographic, spectroscopic, thermodynamic and theoretical study.

    PubMed

    Arnaud, Virginie; Berthelot, Michel; Evain, Michel; Graton, Jérôme; Le Questel, Jean-Yves

    2007-01-01

    The hydrogen-bond (HB) interactions of the monocharged active forms of nicotine and acetylcholine (ACh) have been compared theoretically by using density functional theory (DFT) calculations and experimentally on the basis of crystallographic observations and the measurement of equilibrium constants in solution. The 2,4,6-trinitrophenolate (picrate) counterion was used to determine the experimental HB basicity of the cations despite its potential multisite HB acceptor properties. The preferred HB interaction site of the ammonium picrate salts was determined from a survey of crystallographic data found in the Cambridge Structural Database (CSD) and is supported by theoretical calculations. Two distinct classes of ammonium groups were characterised depending on the absence (quaternary ammonium) or presence (tertiary, secondary and primary ammoniums) of an N(+)HO hydrogen bond linking the two ions. The crystal structure of nicotinium picrate was determined and compared with that of ACh. This analysis revealed the peculiar behaviour of the ammonium moiety of nicotinic acetylcholine receptor (nAChR) ligands towards the picrate anion. Dedicated methods have been developed to separate the individual contributions of the anion and cation accepting sites to the overall HB basicity of the ion pairs measured in solution. The HB basicities of the picrate anions associated with the two different ammonium classes were determined in dichloromethane solution by using several model ion pairs with non-basic ammonium cations. The experimental and theoretical studies performed on the nicotine and ACh cations consistently show the significant HB ability of the acceptor site of nAChR agonists in their charged form. Both the greater HB basicity of the pyridinic nitrogen over the carbonyl oxygen and the greater HB acidity of the N(+)H unit relative to N(+)CH could contribute to the higher affinity for nAChRs of nicotine-like ligands relative to ACh-like ligands.

  19. Crystallization and preliminary crystallographic analysis of molybdenum-cofactor biosynthesis protein C from Thermus thermophilus

    SciTech Connect

    Kanaujia, Shankar Prasad; Ranjani, Chellamuthu Vasuki; Jeyakanthan, Jeyaraman; Baba, Seiki; Chen, Lirong; Liu, Zhi-Jie; Wang, Bi-Cheng; Nishida, Masami; Ebihara, Akio; Shinkai, Akeo; Kuramitsu, Seiki; Shiro, Yoshitsugu; Sekar, Kanagaraj; Yokoyama, Shigeyuki

    2010-12-03

    The Gram-negative aerobic eubacterium Thermus thermophilus is an extremely important thermophilic microorganism that was originally isolated from a thermal vent environment in Japan. The molybdenum cofactor in this organism is considered to be an essential component required by enzymes that catalyze diverse key reactions in the global metabolism of carbon, nitrogen and sulfur. The molybdenum-cofactor biosynthesis protein C derived from T. thermophilus was crystallized in two different space groups. Crystals obtained using the first crystallization condition belong to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 64.81, b = 109.84, c = 115.19 {angstrom}, {beta} = 104.9{sup o}; the crystal diffracted to a resolution of 1.9 {angstrom}. The other crystal form belonged to space group R32, with unit-cell parameters a = b = 106.57, c = 59.25 {angstrom}, and diffracted to 1.75 {angstrom} resolution. Preliminary calculations reveal that the asymmetric unit contains 12 monomers and one monomer for the crystals belonging to space group P2{sub 1} and R32, respectively.

  20. Kinetic and X-ray crystallographic investigations of substituted 2-thio-6-oxo-1,6-dihydropyrimidine-benzenesulfonamides acting as carbonic anhydrase inhibitors.

    PubMed

    Vullo, Daniela; Supuran, Claudiu T; Scozzafava, Andrea; De Simone, Giuseppina; Monti, Simona Maria; Alterio, Vincenzo; Carta, Fabrizio

    2016-08-15

    Herein we report an in vitro kinetic evaluation against the most relevant human carbonic anhydrase (hCA, EC 4.2.1.1) isoforms (I, II, IX and XII) of a small series of lactate dehydrogenase (LDH, EC 1.1.1.27) inhibitors. All compounds contain a primary sulfonamide zinc-binding group (ZBG) substituted with the 2-thio-6-oxo-1,6-dihydropyrimidine scaffold. By means of X-ray crystallographic experiments we explored the ligand-enzyme binding modes, thus highlighting the contribution of the 2-thio-6-oxo-1,6-dihydropyrimidine moiety to the stabilization of the complex.

  1. A log-likelihood-gain intensity target for crystallographic phasing that accounts for experimental error

    PubMed Central

    Read, Randy J.; McCoy, Airlie J.

    2016-01-01

    The crystallographic diffraction experiment measures Bragg intensities; crystallo­graphic electron-density maps and other crystallographic calculations in phasing require structure-factor amplitudes. If data were measured with no errors, the structure-factor amplitudes would be trivially proportional to the square roots of the intensities. When the experimental errors are large, and especially when random errors yield negative net intensities, the conversion of intensities and their error estimates into amplitudes and associated error estimates becomes nontrivial. Although this problem has been addressed intermittently in the history of crystallographic phasing, current approaches to accounting for experimental errors in macromolecular crystallography have numerous significant defects. These have been addressed with the formulation of LLGI, a log-likelihood-gain function in terms of the Bragg intensities and their associated experimental error estimates. LLGI has the correct asymptotic behaviour for data with large experimental error, appropriately downweighting these reflections without introducing bias. LLGI abrogates the need for the conversion of intensity data to amplitudes, which is usually performed with the French and Wilson method [French & Wilson (1978 ▸), Acta Cryst. A35, 517–525], wherever likelihood target functions are required. It has general applicability for a wide variety of algorithms in macromolecular crystallography, including scaling, characterizing anisotropy and translational noncrystallographic symmetry, detecting outliers, experimental phasing, molecular replacement and refinement. Because it is impossible to reliably recover the original intensity data from amplitudes, it is suggested that crystallographers should always deposit the intensity data in the Protein Data Bank. PMID:26960124

  2. Crystallographic structural organization of human rhinovirus serotype 16, 14, 3, 2 and 1A

    NASA Astrophysics Data System (ADS)

    Janner, A.

    2006-07-01

    The capsid of the icosahedral virion is encapsulated between two polyhedra scaled according to the golden mean, each being composed of an icosahedron and a dodecahedron. Structural units of the coat proteins are enclosed into forms whose projections along the icosahedral symmetry axes obey the crystallographic law of rational indices.

  3. Conventional and Eccentric Uses of Crystallographic Databases in Practical Materials Identification Problems

    PubMed Central

    Kaduk, James A.

    1996-01-01

    The crystallographic databases are powerful and cost-effective tools for solving materials identification problems, both individually and in combination. Examples of the conventional and unconventional use of the databases in solving practical problems involving organic, coordination, and inorganic compounds are provided. The creation and use of fully-relational versions of the Powder Diffraction File and NIST Crystal Data are described. PMID:27805165

  4. Control of crystallographic orientation in diamond synthesis through laser resonant vibrational excitation of precursor molecules

    PubMed Central

    Xie, Zhi Qiang; Bai, Jaeil; Zhou, Yun Shen; Gao, Yi; Park, Jongbok; Guillemet, Thomas; Jiang, Lan; Zeng, Xiao Cheng; Lu, Yong Feng

    2014-01-01

    Crystallographic orientations determine the optical, electrical, mechanical, and thermal properties of crystals. Control of crystallographic orientations has been studied by changing the growth parameters, including temperature, pressure, proportion of precursors, and surface conditions. However, molecular dynamic mechanisms underlying these controls remain largely unknown. Here we achieved control of crystallographic orientations in diamond growth through a joint experimental and theoretical study of laser resonant vibrational excitation of precursor molecules (ethylene). Resonant vibrational excitation of the ethylene molecules using a wavelength-tunable CO2 laser steers the chemical reactions and promotes proportion of intermediate oxide species, which results in preferential growth of {100}-oriented diamond films and diamond single crystals in open air. Quantum molecular dynamic simulations and calculations of chemisorption energies of radicals detected from our mass-spectroscopy experiment provide an in-depth understanding of molecular reaction mechanisms in the steering of chemical reactions and control of crystallographic orientations. This finding opens up a new avenue for controlled chemical vapor deposition of crystals through resonant vibrational excitations to steer surface chemistry. PMID:24694918

  5. Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures

    SciTech Connect

    McLean, Larry R.; Zhang, Ying; Degnen, William; Peppard, Jane; Cabel, Dasha; Zou, Chao; Tsay, Joseph T.; Subramaniam, Arun; Vaz, Roy J.; Li, Yi

    2010-10-28

    Amino-benzoic acid derivatives 1-4 were found to be inhibitors for DHODH by virtual screening, biochemical, and X-ray crystallographic studies. X-ray structures showed that 1 and 2 bind to DHODH as predicted by virtual screening, but 3 and 4 were found to be structurally different from the corresponding compounds initially identified by virtual screening.

  6. Space Communications

    DTIC Science & Technology

    1977-03-15

    sponsored Survivability Analysis Group (SAG), (b) Reviewing for the Air Force some spacecraft radioisotope - thermoelectric - generator (RTG) and... Thermoelectric Generator SADA Solar Array Drive Assembly SAG Survivahilily Analysis Group SAMSO Space and Missile Systems Organization SAOS Solar Array Drive...over was accomplished without incident except that the third- generation gyro (TGG) drift-rate compensation was observed to have changed sometime after

  7. Crystallographic parameters in geometrically and topologically close-packed superstructures

    SciTech Connect

    Knestaypin, Evgeny A. E-mail: 7mmm81@gmal.com; Morozov, Maksim M. E-mail: 7mmm81@gmal.com; Potekaev, Alexandr I.; Klopotov, Anatoly A.; Markova, Tatyana N.; Klopotov, Vladimir D.

    2014-11-14

    The structures of stoichiometric compositions AB, A{sub 2}B, and A{sub 3}B for structures, B19, L1{sub 0}, L1{sub 2}, D0{sub 19}, D0{sub 22}, D0{sub 23}, D0{sub 24}, A15, C14, C15 and C36 have been investigated based on the analysis of diagrams in coordinates of space-filling coefficients Ψ on superstructural compression ΔΩ/Ω. On the basis of the analysis of the abovementioned diagrams, the equation Ψ = f{sub 0}+f{sub 1}(ΔΩ/Ω) has been obtained, and coefficients f{sub 0} and f{sub 1} of the equation for the investigated structures have been determined. It has been established that values of coefficients f{sub 0} and f{sub 1} for Laves phases have higher values than for all other compounds.

  8. Petrographic and crystallographic study of silicate minerals in lunar rocks

    NASA Technical Reports Server (NTRS)

    Carmichael, I. S. E.; Turner, F. J.; Wenk, H. R.

    1974-01-01

    Optical U-stage measurements, chemical microprobe data, and X-ray procession photographs of a bytownite twin group from rock 12032,44 are compared. Sharp but weak b and no c-reflections were observed for this An89 bytownite indicating a partly disordered structure. Euler angles, used to characterize the orientation of the optical indicatrix, compare better with values for plutonic than for volcanic plagioclase. This indicates that structural and optical properties cannot be directly correlated.

  9. Local dynamics of proteins and DNA evaluated from crystallographic B factors

    SciTech Connect

    Schneider, Bohdan; Gelly, Jean-Christophe; Brevern, Alexandre G. de; Černý, Jiří

    2014-09-01

    Distributions of scaled B factors from 704 protein–DNA complexes reflect primarily the neighbourhood of amino-acid and nucleotide residues: their flexibility grows from the protein core to protein–protein and protein–DNA interfaces, to solvent-exposed residues. Some of the findings clearly observed at higher resolution structures can no longer be observed for structures at low resolution indicating problems in refinement protocols. The dynamics of protein and nucleic acid structures is as important as their average static picture. The local molecular dynamics concealed in diffraction images is expressed as so-called B factors. To find out how the crystal-derived B factors represent the dynamic behaviour of atoms and residues of proteins and DNA in their complexes, the distributions of scaled B factors from a carefully curated data set of over 700 protein–DNA crystal structures were analyzed [Schneider et al. (2014 ▶), Nucleic Acids Res.42, 3381–3394]. Amino acids and nucleotides were categorized based on their molecular neighbourhood as solvent-accessible, solvent-inaccessible (i.e. forming the protein core) or lying at protein–protein or protein–DNA interfaces; the backbone and side-chain atoms were analyzed separately. The B factors of two types of crystal-ordered water molecules were also analyzed. The analysis confirmed several expected features of protein and DNA dynamics, but also revealed surprising facts. Solvent-accessible amino acids have B factors that are larger than those of residues at the biomolecular interfaces, and core-forming amino acids are the most restricted in their movement. A unique feature of the latter group is that their side-chain and backbone atoms are restricted in their movement to the same extent; in all other amino-acid groups the side chains are more floppy than the backbone. The low values of the B factors of water molecules bridging proteins with DNA and the very large fluctuations of DNA phosphates are

  10. Crystallographic and mechanistic aspects of growth by shear and by diffusional processes

    NASA Astrophysics Data System (ADS)

    Aaronson, H. I.; Furuhara, T.; Rigsbee, J. M.; Reynolds, W. T.; Howe, J. M.

    1990-09-01

    . The successes achieved by the invariant line (IL) component of the phenomenological theory of martensite in predicting precipitate needle growth directions and precipitate plate habit planes (Dahmen and co-workers) are here ascribed to the rate of ledge formation usually being a minimum at an interface containing an IL, primarily because nuclei formed sympathetically at this boundary orientation are likely to have the highest edge energies. Since martensite plate broad faces also contain the IL, the ability of the phenomenological theory to predict the habit plane and the orientation relationships of both precipitate and martensite plates is no longer surprising. The IPS relief effect at a free surface can be generated by precipitate plates when growth ledges are generated predominantly on only one broad face and only one of several crystallographically equivalent Burgers vectors of growth ledges is operative. Both pReferences probably result from larger reductions in transformation strain energy for the particular geometry with which a given plate intercepts the free surface. Precipitate morphology often differs significantly from that of martensite even if precipitates are plate-shaped and can readily differ very greatly. Whereas martensite morphology is determined by the need to minimize shear strain energy, that of precipitates derives from the more flexible base of the interphase boundary orientation-dependence of the reciprocal of the average intergrowth ledge spacing, as modified by both the orientation-dependence of interkink spacing on growth ledge risers and the spacing/ height ratio dependence of diffusion field overlap upon growth kinetics.

  11. An evaluation of adhesive sample holders for advanced crystallographic experiments.

    PubMed

    Mazzorana, Marco; Sanchez-Weatherby, Juan; Sandy, James; Lobley, Carina M C; Sorensen, Thomas

    2014-09-01

    The hydration state of macromolecular crystals often affects their overall order and, ultimately, the quality of the X-ray diffraction pattern that they produce. Post-crystallization techniques that alter the solvent content of a crystal may induce rearrangement within the three-dimensional array making up the crystal, possibly resulting in more ordered packing. The hydration state of a crystal can be manipulated by exposing it to a stream of air at controlled relative humidity in which the crystal can equilibrate. This approach provides a way of exploring crystal hydration space to assess the diffraction capabilities of existing crystals. A key requirement of these experiments is to expose the crystal directly to the dehydrating environment by having the minimum amount of residual mother liquor around it. This is usually achieved by placing the crystal on a flat porous support (Kapton mesh) and removing excess liquid by wicking. Here, an alternative approach is considered whereby crystals are harvested using adhesives that capture naked crystals directly from their crystallization drop, reducing the process to a one-step procedure. The impact of using adhesives to ease the harvesting of different types of crystals is presented together with their contribution to background scattering and their usefulness in dehydration experiments. It is concluded that adhesive supports represent a valuable tool for mounting macromolecular crystals to be used in humidity-controlled experiments and to improve signal-to-noise ratios in diffraction experiments, and how they can protect crystals from modifications in the sample environment is discussed.

  12. An evaluation of adhesive sample holders for advanced crystallographic experiments

    SciTech Connect

    Mazzorana, Marco; Sanchez-Weatherby, Juan Sandy, James; Lobley, Carina M. C.; Sorensen, Thomas

    2014-09-01

    Commercially available adhesives have been evaluated for crystal mounting when undertaking complex macromolecular crystallography experiments. Here, their use as tools for advanced sample mounting and cryoprotection is assessed and their suitability for room-temperature data-collection and humidity-controlled studies is investigated. The hydration state of macromolecular crystals often affects their overall order and, ultimately, the quality of the X-ray diffraction pattern that they produce. Post-crystallization techniques that alter the solvent content of a crystal may induce rearrangement within the three-dimensional array making up the crystal, possibly resulting in more ordered packing. The hydration state of a crystal can be manipulated by exposing it to a stream of air at controlled relative humidity in which the crystal can equilibrate. This approach provides a way of exploring crystal hydration space to assess the diffraction capabilities of existing crystals. A key requirement of these experiments is to expose the crystal directly to the dehydrating environment by having the minimum amount of residual mother liquor around it. This is usually achieved by placing the crystal on a flat porous support (Kapton mesh) and removing excess liquid by wicking. Here, an alternative approach is considered whereby crystals are harvested using adhesives that capture naked crystals directly from their crystallization drop, reducing the process to a one-step procedure. The impact of using adhesives to ease the harvesting of different types of crystals is presented together with their contribution to background scattering and their usefulness in dehydration experiments. It is concluded that adhesive supports represent a valuable tool for mounting macromolecular crystals to be used in humidity-controlled experiments and to improve signal-to-noise ratios in diffraction experiments, and how they can protect crystals from modifications in the sample environment is discussed.

  13. Mammalian enamel maturation: Crystallographic changes prior to tooth eruption

    PubMed Central

    Kallistová, Anna; Horáček, Ivan; Šlouf, Miroslav; Skála, Roman; Fridrichová, Michaela

    2017-01-01

    Using the distal molar of a minipig as a model, we studied changes in the microstructural characteristics of apatite crystallites during enamel maturation (16-23 months of postnatal age), and their effects upon the mechanical properties of the enamel coat. The slow rate of tooth development in a pig model enabled us to reveal essential heterochronies in particular components of the maturation process. The maturation changes began along the enamel-dentine junction (EDJ) of the trigonid, spreading subsequently to the outer layers of the enamel coat to appear at the surface zone with a 2-month delay. Correspondingly, at the distal part of the tooth the timing of maturation processes is delayed by 3-5 month compared to the mesial part of the tooth. The early stage of enamel maturation (16-20 months), when the enamel coat is composed almost exclusively of radial prismatic enamel, is characterized by a gradual increase in crystallite thickness (by a mean monthly increment of 3.8 nm); and an increase in the prism width and thickness of crystals composed of elementary crystallites. The late stage of maturation (the last two months prior to tooth eruption), marked with the rapid appearance of the interprismatic matrix (IPM) during which the crystals densely infill spaces between prisms, is characterized by an abrupt decrease in microstrain and abrupt changes in the micromechanical properties of the enamel: a rapid increase in its ability to resist long-term load and its considerable hardening. The results suggest that in terms of crystallization dynamics the processes characterizing the early and late stage of mammalian enamel maturation represent distinct entities. In regards to common features with enamel formation in the tribosphenic molar we argue that the separation of these processes could be a common apomorphy of mammalian amelogenetic dynamics in general. PMID:28196135

  14. OAST Space Theme Workshop. Volume 3: Working group summary. 2: Data handling, communications (E-2). A. Statement. B. Technology needs (form 1). C. Priority assessment (form 2)

    NASA Technical Reports Server (NTRS)

    1976-01-01

    Technologies required to support the stated OAST thrust to increase information return by X1000, while reducing costs by a factor of 10 are identified. The most significant driver is the need for an overall end-to-end data system management technology. Maximum use of LSI component technology and trade-offs between hardware and software are manifest in most all considerations of technology needs. By far, the greatest need for data handling technology was identified for the space Exploration and Global Services themes. Major advances are needed in NASA's ability to provide cost effective mass reduction of space data, and automated assessment of earth looking imagery, with a concomitant reduction in cost per useful bit. A combined approach embodying end-to-end system analysis, with onboard data set selection, onboard data processing, highly parallel image processing (both ground and space), low cost, high capacity memories, and low cost user data distribution systems would be necessary.

  15. OAST Space Theme Workshop. Volume 3: Working group summary. 1: Navigation, guidance, control (E-1) A. Statement. B. Technology needs (form 1). C. Priority assessment (form 2)

    NASA Technical Reports Server (NTRS)

    1976-01-01

    The six themes identified by the Workshop have many common navigation guidance and control needs. All the earth orbit themes have a strong requirement for attitude, figure and stabilization control of large space structures, a requirement not currently being supported. All but the space transportation theme have need for precision pointing of spacecraft and instruments. In addition all the themes have requirements for increasing autonomous operations for such activities as spacecraft and experiment operations, onboard mission modification, rendezvous and docking, spacecraft assembly and maintenance, navigation and guidance, and self-checkout, test and repair. Major new efforts are required to conceptualize new approaches to large space antennas and arrays that are lightweight, readily deployable, and capable of precise attitude and figure control. Conventional approaches offer little hope of meeting these requirements. Functions that can benefit from increasing automation or autonomous operations are listed.

  16. Crystal fingerprint space--a novel paradigm for studying crystal-structure sets.

    PubMed

    Valle, Mario; Oganov, Artem R

    2010-09-01

    The initial aim of the crystal fingerprint project was to solve a very specific problem: to classify and remove duplicate crystal structures from the results generated by the evolutionary crystal-structure predictor USPEX. These duplications decrease the genetic diversity of the population used by the evolutionary algorithm, potentially leading to stagnation and, after a certain time, reducing the likelihood of predicting essentially new structures. After solving the initial problem, the approach led to unexpected discoveries: unforeseen correlations, useful derived quantities and insight into the structure of the overall set of results. All of these were facilitated by the project's underlying idea: to transform the structure sets from the physical configuration space to an abstract, high-dimensional space called the fingerprint space. Here every structure is represented as a point whose coordinates (fingerprint) are computed from the crystal structure. Then the space's distance measure, interpreted as structure 'closeness', enables grouping of structures into similarity classes. This model provides much flexibility and facilitates access to knowledge and algorithms from fields outside crystallography, e.g. pattern recognition and data mining. The current usage of the fingerprint-space model is revealing interesting properties that relate to chemical and crystallographic attributes of a structure set. For this reason, the mapping of structure sets to fingerprint space could become a new paradigm for studying crystal-structure ensembles and global chemical features of the energy landscape.

  17. OAST Space Theme Workshop. Volume 3: Working group summary. 7: Material (M-1). A. Statement. B. Technology needs (form 1). C. Priority assessment (form 2)

    NASA Technical Reports Server (NTRS)

    1976-01-01

    The approach of matching technology areas with various themes needs was not effective for the materials and thermal control discipline because of the diversity of requirements for each. Top priorities were evolved from the advanced space transportation system and the space power platform because these are essential building blocks in fulfilling some of the other themes. Important needs identified include life long-life cryogenic cooling systems for sensors, masers, and other devices and the needs for lightweight nuclear shielding materials for nuclear electric propulsion.

  18. OAST Space Theme Workshop. Volume 3: Working group summary. 9: Aerothermodynamics (M-3). A: Statement. B: Technology needs (form 1). C. Priority assessment (form 2). D. Additional assessments

    NASA Technical Reports Server (NTRS)

    1976-01-01

    Twelve aerothermodynamic space technology needs were identified to reduce the design uncertainties in aerodynamic heating and forces experienced by heavy lift launch vehicles, orbit transfer vehicles, and advanced single stage to orbit vehicles for the space transportation system, and for probes, planetary surface landers, and sample return vehicles for solar system exploration vehicles. Research and technology needs identified include: (1) increasing the fluid dynamics capability by at least two orders of magnitude by developing an advanced computer processor for the solution of fluid dynamic problems with improved software; (2) predicting multi-engine base flow fields for launch vehicles; and (3) developing methods to conserve energy in aerothermodynamic ground test facilities.

  19. Crystallographic texture in pulsed laser deposited hydroxyapatite bioceramic coatings

    PubMed Central

    Kim, Hyunbin; Camata, Renato P.; Lee, Sukbin; Rohrer, Gregory S.; Rollett, Anthony D.; Vohra, Yogesh K.

    2008-01-01

    The orientation texture of pulsed laser deposited hydroxyapatite coatings was studied by X-ray diffraction techniques. Increasing the laser energy density of the KrF excimer laser used in the deposition process from 5 to 7 J/cm2 increases the tendency for the c-axes of the hydroxyapatite grains to be aligned perpendicular to the substrate. This preferred orientation is most pronounced when the incidence direction of the plume is normal to the substrate. Orientation texture of the hydroxyapatite grains in the coatings is associated with the highly directional and energetic nature of the ablation plume. Anisotropic stresses, transport of hydroxyl groups and dehydroxylation effects during deposition all seem to play important roles in the texture development. PMID:18563207

  20. 36 CFR 1280.74 - What spaces in the National Archives Building are available for use by non-NARA groups and...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... FACILITIES What Rules Apply to Use NARA Public Areas in the Washington, DC, Area? National Archives Building, Washington, Dc § 1280.74 What spaces in the National Archives Building are available for use by non-NARA..., Washington, DC: Area Capacity Rotunda Galleries 250 persons. William G. McGowan Theater 290...

  1. 36 CFR 1280.74 - What spaces in the National Archives Building are available for use by non-NARA groups and...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... FACILITIES What Rules Apply to Use NARA Public Areas in the Washington, DC, Area? National Archives Building, Washington, Dc § 1280.74 What spaces in the National Archives Building are available for use by non-NARA..., Washington, DC: Area Capacity Rotunda Galleries 250 persons. William G. McGowan Theater 290...

  2. 36 CFR 1280.74 - What spaces in the National Archives Building are available for use by non-NARA groups and...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... FACILITIES What Rules Apply to Use NARA Public Areas in the Washington, DC, Area? National Archives Building, Washington, Dc § 1280.74 What spaces in the National Archives Building are available for use by non-NARA..., Washington, DC: Area Capacity Rotunda Galleries 250 persons. William G. McGowan Theater 290...

  3. 36 CFR 1280.74 - What spaces in the National Archives Building are available for use by non-NARA groups and...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... FACILITIES What Rules Apply to Use NARA Public Areas in the Washington, DC, Area? National Archives Building, Washington, Dc § 1280.74 What spaces in the National Archives Building are available for use by non-NARA..., Washington, DC: Area Capacity Rotunda Galleries 250 persons. William G. McGowan Theater 290...

  4. 36 CFR 1280.74 - What spaces in the National Archives Building are available for use by non-NARA groups and...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... FACILITIES What Rules Apply to Use NARA Public Areas in the Washington, DC, Area? National Archives Building, Washington, Dc § 1280.74 What spaces in the National Archives Building are available for use by non-NARA..., Washington, DC: Area Capacity Rotunda Galleries 250 persons. William G. McGowan Theater 290...

  5. Deriving strain from crystallographic preferred orientation for a ductile shear zone in north western Turkey.

    NASA Astrophysics Data System (ADS)

    Farrell, K.; Lloyd, G. E. E.; Wallis, D.; Phillips, R. J.

    2015-12-01

    Understanding the behaviour of active continental-scale fault zones at depth, and in particular how displacements observed at the Earth's surface are accommodated through the crust, is crucial to improving understanding of the earthquake cycle. This behaviour can be inferred by study of exhumed portions of ductile shear zones using methods such as recording strain profile(s) across the fault zone. However, due to the nature of mid-crustal rocks, strain markers tend to be rare and/or discontinuously distributed. The intensity (I) of crystallographic preferred orientation (CPO) of deformed minerals provides a proxy for strain that is continuous across fault zones. CPO are collected via electron back scattered diffraction in the scanning electron microscope. The strength of the CPO can be quantified using eigenvalue-based intensity parameters. Calibration of intensity with strain is achieved via comparison with visco-plastic self-consistency models of CPO evolution, although the temperature-dependent critical resolved shear stresses of potential crystal slip systems must be known. As an example, we consider the dextral strike-slip Eskişehir shear zone, NW Turkey, which was active during the Oligocene and accommodated ~100km of displacement, including a component of late oblique-normal slip. An exhumed mid-crustal section of this fault zone is exposed in the Uludağ Massif, comprising of high-grade metamorphic rocks of the Uludağ Group, intruded by the Central and South Uludağ granites. Sample transects focussed on the pure calcic marbles that dominate the stratigraphy. Fortunately, the availability of experimental data for calcite crystal slip behaviour at different temperatures makes the application of the CPO intensity strain proxy method relatively straightforward. The Uludağ Massif and Eskişehir shear zone provide a field based analogue for the ductile shear zone beneath the currently active North Anatolian Fault. The results of our CPO intensity-based strain

  6. Influence of different kinds of rolling on the crystallographic texture and magnetic induction of a NOG 3 wt% Si steel

    NASA Astrophysics Data System (ADS)

    Silva, J. M.; Baêta Júnior, E. S.; Moraes, N. R. D. C.; Botelho, R. A.; Felix, R. A. C.; Brandao, L.

    2017-01-01

    The purpose of this work was to study the influence of different kinds of rolling on the magnetic properties of NOG steel, an electric steel widely used in electrical motors. These properties are highly correlated with the crystallographic texture of the material, which can be changed by rolling. Three kinds of rolling were examined: conventional rolling, cross-rolling and asymmetrical rolling. The crystallographic texture was determined by X-ray diffraction and the magnetic properties were calculated from a theoretical model that related the magnetic induction to crystallographic texture through the anisotropy energy. The results show that cross-rolling yields higher values of magnetic induction than the other processes.

  7. Crystallographic Texture and Orientation Variants in Al2O3-Y3Al5O12 Directionally Solidified Eutectic Crystals

    NASA Technical Reports Server (NTRS)

    Frazer, Colleen S.; Dickey, Elizabeth C.; Sayir, Ali; Farmer, Serene (Technical Monitor)

    2001-01-01

    Eutectic rods of Al2O3 and Y3Al5O12 were grown by a laser-heated float zone method, and their microstructure and crystallographic texture were studied by scanning electron microscopy, electron backscattered diffraction and x-ray diffraction. The composites were found to be highly textured with two twin-related crystallographic orientation relationships between the phases. Electron backscattered diffraction was employed to determine the spatial distribution of the orientational variants within the samples and to define the crystallographic orientation of various microstructural features.

  8. (13)C and (19)F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles.

    PubMed

    Szell, Patrick M J; Gabriel, Shaina A; Gill, Russell D D; Wan, Shirley Y H; Gabidullin, Bulat; Bryce, David L

    2017-03-01

    Halogen bonding is a noncovalent interaction between the electrophilic region of a halogen (σ-hole) and an electron donor. We report a crystallographic and structural analysis of halogen-bonded compounds by applying a combined X-ray diffraction (XRD) and solid-state nuclear magnetic resonance (SSNMR) approach. Single-crystal XRD was first used to characterize the halogen-bonded cocrystals formed between two fluorinated halogen-bond donors (1,4-diiodotetrafluorobenzene and 1,3,5-trifluoro-2,4,6-triiodobenzene) and several nitrogen-containing heterocycles (acridine, 1,10-phenanthroline, 2,3,5,6-tetramethylpyrazine, and hexamethylenetetramine). New structures are reported for the following three cocrystals, all in the P21/c space group: acridine-1,3,5-trifluoro-2,4,6-triiodobenzene (1/1), C6F3I3·C13H9N, 1,10-phenanthroline-1,3,5-trifluoro-2,4,6-triiodobenzene (1/1), C6F3I3·C12H8N2, and 2,3,5,6-tetramethylpyrazine-1,3,5-trifluoro-2,4,6-triiodobenzene (1/1), C6F3I3·C8H12N2. (13)C and (19)F solid-state magic-angle spinning (MAS) NMR is shown to be a convenient method to characterize the structural features of the halogen-bond donor and acceptor, with chemical shifts attributable to cocrystal formation observed in the spectra of both nuclides. Cross polarization (CP) from (19)F to (13)C results in improved spectral sensitivity in characterizing the perfluorinated halogen-bond donor when compared to conventional (1)H CP. Gauge-including projector-augmented wave density functional theory (GIPAW DFT) calculations of magnetic shielding constants, along with optimization of the XRD structures, provide a final set of structures in best agreement with the experimental (13)C and (19)F chemical shifts. Data for carbons bonded to iodine remain outliers due to well-known relativistic effects.

  9. Cloning, preparation and preliminary crystallographic studies of penicillin V acylase autoproteolytic processing mutants

    SciTech Connect

    Chandra, P. Manish; Brannigan, James A.; Prabhune, Asmita; Pundle, Archana; Turkenburg, Johan P.; Dodson, G. Guy; Suresh, C. G.

    2005-01-01

    The production, crystallization and characterization of three inactive mutants of penicillin V acylase from B. sphaericus in their respective precursor and processed forms are reported. The space groups are different for the native enzyme and the mutants. The crystallization of three catalytically inactive mutants of penicillin V acylase (PVA) from Bacillus sphaericus in precursor and processed forms is reported. The mutant proteins crystallize in different primitive monoclinic space groups that are distinct from the crystal forms for the native enzyme. Directed mutants and clone constructs were designed to study the post-translational autoproteolytic processing of PVA. The catalytically inactive mutants will provide three-dimensional structures of precursor PVA forms, plus open a route to the study of enzyme–substrate complexes for this industrially important enzyme.

  10. Crystallization and preliminary X-ray crystallographic studies of pig heart carbonyl reductase

    SciTech Connect

    Aoki, Ken-ichi; Tanaka, Nobutada; Ishikura, Shuhei; Araki, Naoko; Imamura, Yorishige; Hara, Akira; Nakamura, Kazuo T.

    2006-10-01

    Pig heart carbonyl reductase has been crystallized in the presence of NADPH. Diffraction data have been collected using synchrotron radiation. Pig heart carbonyl reductase (PHCR), which belongs to the short-chain dehydrogenase/reductase (SDR) family, has been crystallized by the hanging-drop vapour-diffusion method. Two crystal forms (I and II) have been obtained in the presence of NADPH. Form I crystals belong to the tetragonal space group P4{sub 2}, with unit-cell parameters a = b = 109.61, c = 94.31 Å, and diffract to 1.5 Å resolution. Form II crystals belong to the tetragonal space group P4{sub 1}2{sub 1}2, with unit-cell parameters a = b = 120.10, c = 147.00 Å, and diffract to 2.2 Å resolution. Both crystal forms are suitable for X-ray structure analysis at high resolution.

  11. Vibrational spectroscopic and crystallographic study of the novel guanylurea salts with sulphuric and selenic acids

    NASA Astrophysics Data System (ADS)

    Matulková, I.; Fridrichová, M.; Císařová, I.; Vaněk, P.; Uhlík, F.; Němec, I.

    2017-03-01

    The family of known guanylurea(1+) sulphates was extended for two novel triclinic (space group P-1) members - bis(guanylurea(1+)) sulphate dihydrate and tetrakis(guanylurea(1+)) bis(hydrogen sulphate) sulphate. Additionally, the monoclinic (space group P21/n) guanylurea(1+) hydrogen selenate was also isolated and characterised. Besides of X-ray diffraction study these novel guanylurea chalcogenates were studied by the methods of vibrational spectroscopy. The study of thermal behaviour of the prepared salts revealed reversible λ-shaped anomaly for tetrakis(guanylurea(1+)) bis(hydrogen sulphate) sulphate at 354 K. This effect was studied in detail by the combination of DSC and temperature-dependent IR and Raman spectroscopies.

  12. Cloning, purification, crystallization and preliminary crystallographic analysis of SecA from Enterococcus faecalis

    SciTech Connect

    Meining, Winfried; Scheuring, Johannes; Fischer, Markus; Weinkauf, Sevil

    2006-06-01

    SecA ATPase from E. faecalis has been cloned, overexpressed, purified and crystallized. Crystals belong to space group C2 and diffract to 2.4 Å resolution. The gene coding for SecA from Enterococcus faecalis was cloned and overexpressed in Escherichia coli. In this protein, the lysine at position 6 was replaced by an asparagine in order to reduce sensitivity towards proteases. The modified protein was purified and crystallized. Crystals diffracting to 2.4 Å resolution were obtained using the vapour-diffusion technique. The crystals belong to the monoclinic space group C2, with unit-cell parameters a = 203.4, b = 49.8, c = 100.8 Å, α = γ = 90.0, β = 119.1°. A selenomethionine derivative was prepared and is currently being tested in crystallization trials.

  13. Preliminary X-ray crystallographic analysis of SMU.573, a putative sugar kinase from Streptococcus mutans

    SciTech Connect

    Zhou, Yan-Feng; Li, Lan-Fen; Yang, Cheng; Su, Xiao-Dong

    2008-01-01

    SMU.573 from S. mutans was expressed in E. coli and crystallized. The crystals belong to space group I4 and 2.5 Å resolution diffraction data were collected at an in-house chromium radiation source. SMU.573 from Streptococcus mutans is a structurally and functionally uncharacterized protein that was selected for structural biology studies. Native and SeMet-labelled proteins were expressed with an N-His tag in Escherichia coli BL21 (DE3) and purified by Ni{sup 2+}-chelating and size-exclusion chromatography. Crystals of the SeMet-labelled protein were obtained by the hanging-drop vapour-diffusion method and a 2.5 Å resolution diffraction data set was collected using an in-house chromium radiation source. The crystals belong to space group I4, with unit-cell parameters a = b = 96.53, c = 56.26 Å, α = β = γ = 90°.

  14. Crystallization and preliminary crystallographic analysis of recombinant immunoglobulin G-binding protein from Streptococcus suis

    SciTech Connect

    Khan, Abdul Hamid; Chu, Fuliang; Feng, Youjun; Zhang, Qinagmin; Qi, Jianxun; Gao, George Fu

    2008-08-01

    Crystallization of recombinant IgG-binding protein expressed in Escherichia coli using the hanging-drop vapour-diffusion method is described. The crystals belonged to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 38.98, b = 43.94, c = 78.17 Å. Streptococcus suis, an important zoonotic pathogen, expresses immunoglobulin G-binding protein, which is thought to be helpful to the organism in eluding the host defence system. Recombinant IgG-binding protein expressed in Escherichia coli has been crystallized using the hanging-drop vapour-diffusion method. The crystals belonged to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 38.98, b = 43.94, c = 78.17 Å and one molecule in the asymmetric unit. Diffraction data were collected to 2.60 Å resolution.

  15. Space Resources and Space Settlements

    NASA Technical Reports Server (NTRS)

    Billingham, J. (Editor); Gilbreath, W. P. (Editor); Oleary, B. (Editor); Gosset, B. (Editor)

    1979-01-01

    The technical papers from the five tasks groups that took part in the 1977 Ames Summer Study on Space Settlements and Industrialization Using Nonterrestrial Materials are presented. The papers are presented under the following general topics: (1) research needs for regenerative life-support systems; (2) habitat design; (3) dynamics and design of electromagnetic mass drivers; (4) asteroids as resources for space manufacturing; and (5) processing of nonterrestrial materials.

  16. Microscopic, crystallographic and adherence properties of plasma-sprayed calcium phosphate coatings on Ti-6Al-4V

    NASA Astrophysics Data System (ADS)

    Tufekci, Eser

    Recently, plasma-spayed titanium implants have become very popular in the dentistry because of their biocompatibility and ability of providing osseointegration with the surrounding bone. Although there are numerous published studies on these materials, information and standards are still lacking. This study investigated the miscrostructural, crystallographic and adherence properties of plasma-sprayed hydroxyapatite coatings on Ti-6Al-4V substrates. The microstructures of the coatings and the elemental interdiffusion near the coating/substrate interface were investigated using a scanning electron microscope (SEM) equipped with x-ray energy-dispersive spectroscopy (EDS). X-ray diffraction analyses performed on Ti-6Al-4V coupons prepared with different percent crystallinities have provided structural information such as degree of crystallinity, phases present, average crystallite size, as well as the residual stresses within the coating. For evaluation of the adherence of the coatings to the substrates, experimental rods were subjected to torsion. The fracture surfaces were analyzed using SEM/EDS to develop a new methodology to determine the percent adherence of the coatings. SEM studies indicated that the surface microstructures of commercial dental implants were consistent with the plasma-spraying. In cross-section, coatings exhibited minimal porosity and limited interdiffusion of titanium and calcium at the coating/substrate interface. X-ray diffraction analyses indicated that the highest crystallinity coatings consisted of almost entirely HA and an amorphous calcium phosphate phase. As the coating crystallinity decreased, increasing amounts of alpha- and beta-tricalcium phosphate and tetracalcium phosphate were detected. The mean percent crystallinity for the three sets of coatings ranged from 50-60%. The mean HA crystallite size for the three sets of coatings ranged from about 0.02-0.04 mum. Differences in mean interplanar spacings for three selected

  17. Crystallographic structure and substrate-binding interactions of the molybdate-binding protein of the phytopathogen Xanthomonas axonopodis pv. citri.

    PubMed

    Balan, Andrea; Santacruz-Pérez, Carolina; Moutran, Alexandre; Ferreira, Luís Carlos Souza; Neshich, Goran; Gonçalves Barbosa, João Alexandre Ribeiro

    2008-02-01

    In Xanthomonas axonopodis pv. citri (Xac or X. citri), the modA gene codes for a periplasmic protein (ModA) that is capable of binding molybdate and tungstate as part of the ABC-type transporter required for the uptake of micronutrients. In this study, we report the crystallographic structure of the Xac ModA protein with bound molybdate. The Xac ModA structure is similar to orthologs with known three-dimensional structures and consists of two nearly symmetrical domains separated by a hinge region where the oxyanion-binding site lies. Phylogenetic analysis of different ModA orthologs based on sequence alignments revealed three groups of molybdate-binding proteins: bacterial phytopathogens, enterobacteria and soil bacteria. Even though the ModA orthologs are segregated into different groups, the ligand-binding hydrogen bonds are mostly conserved, except for Archaeglobus fulgidus ModA. A detailed discussion of hydrophobic interactions in the active site is presented and two new residues, Ala38 and Ser151, are shown to be part of the ligand-binding pocket.

  18. Growth and crystallographic feature-dependent characterization of spinel zinc ferrite thin films by RF sputtering.

    PubMed

    Liang, Yuan-Chang; Hsia, Hao-Yuan

    2013-12-19

    ZnFe2O4 (ZFO) thin films exhibiting varying crystallographic features ((222)-epitaxially, (400)-epitaxially, and randomly oriented films) were grown on various substrates by radio-frequency magnetron sputtering. The type of substrate used profoundly affected the surface topography of the resulting ZFO films. The surface of the ZFO (222) epilayer was dense and exhibited small rectangular surface grains; however, the ZFO (400) epilayer exhibited small grooves. The surface of the randomly oriented ZFO thin film exhibited distinct three-dimensional island-like grains that demonstrated considerable surface roughness. Magnetization-temperature curves revealed that the ZFO thin films exhibited a spin-glass transition temperature of approximately 40 K. The crystallographic orientation of the ZFO thin films strongly affected magnetic anisotropy. The ZFO (222) epitaxy exhibited the strongest magnetic anisotropy, whereas the randomly oriented ZFO thin film exhibited no clear magnetic anisotropy.

  19. Crystallographic dependence of CO activation on cobalt catalysts: HCP versus FCC.

    PubMed

    Liu, Jin-Xun; Su, Hai-Yan; Sun, Da-Peng; Zhang, Bing-Yan; Li, Wei-Xue

    2013-11-06

    Identifying the structure sensitivity of catalysts in reactions, such as Fischer-Tropsch synthesis from CO and H2 over cobalt catalysts, is an important yet challenging issue in heterogeneous catalysis. Based on a first-principles kinetic study, we find for the first time that CO activation on hexagonal close-packed (HCP) Co not only has much higher intrinsic activity than that of face centered-cubic (FCC) Co but also prefers a different reaction route, i.e., direct dissociation with HCP Co but H-assisted dissociation on the FCC Co. The origin is identified from the formation of various denser yet favorable active sites on HCP Co not available for FCC Co, due to their distinct crystallographic structure and morphology. The great dependence of the activity on the crystallographic structure and morphology of the catalysts revealed here may open a new avenue for better, stable catalysts with maximum mass-specific reactivity.

  20. Preferred crystallographic orientation in the ice I ← II transformation and the flow of ice II

    USGS Publications Warehouse

    Bennett, K.; Wenk, H.-R.; Durham, W.B.; Stern, L.A.; Kirby, S.H.

    1997-01-01

    The preferred crystallographic orientation developed during the ice I ← II transformation and during the plastic flow of ice II was measured in polycrystalline deuterium oxide (D2O) specimens using low-temperature neutron diffraction. Samples partially transformed from ice I to II under a non-hydrostatic stress developed a preferred crystallographic orientation in the ice II. Samples of pure ice II transformed from ice I under a hydrostatic stress and then when compressed axially, developed a strong preferred orientation of compression axes parallel to (1010). A match to the observed preferred orientation using the viscoplastic self-consistent theory was obtained only when (1010) [0001] was taken as the predominant slip system in ice II.

  1. The X-ray system of crystallographic programs for any computer having a PIDGIN FORTRAN compiler

    NASA Technical Reports Server (NTRS)

    Stewart, J. M.; Kruger, G. J.; Ammon, H. L.; Dickinson, C.; Hall, S. R.

    1972-01-01

    A manual is presented for the use of a library of crystallographic programs. This library, called the X-ray system, is designed to carry out the calculations required to solve the structure of crystals by diffraction techniques. It has been implemented at the University of Maryland on the Univac 1108. It has, however, been developed and run on a variety of machines under various operating systems. It is considered to be an essentially machine independent library of applications programs. The report includes definition of crystallographic computing terms, program descriptions, with some text to show their application to specific crystal problems, detailed card input descriptions, mass storage file structure and some example run streams.

  2. Crystallographic anisotropy of the resistivity size effect in single crystal tungsten nanowires

    PubMed Central

    Choi, Dooho; Moneck, Matthew; Liu, Xuan; Oh, Soong Ju; Kagan, Cherie R.; Coffey, Kevin R.; Barmak, Katayun

    2013-01-01

    This work demonstrates an anisotropic increase in resistivity with decreasing width in single crystal tungsten (W) nanowires having a height of 21 nm. Nanowire-widths were in the range of 15–451 nm, with the anisotropy observed for widths below 50 nm. The longitudinal directions of the nanowires coincided with the <100>, <110> and <111> orientations of the body centered cubic phase of W. The resistivity increase was observed to be minimized for the <111>-oriented single crystal nanowires, exhibiting a factor of two lower increase in resistivity at a width of ~15 nm, relative to the thin film resistivity (i.e., an infinitely wide wire). The observed anisotropy is attributed to crystallographic anisotropy of the Fermi velocity and the resultant anisotropy of the electron mean free path in W, and underscores the critical role of crystallographic orientation in nanoscale metallic conduction. PMID:24005230

  3. Crystallographic anisotropy of the resistivity size effect in single crystal tungsten nanowires.

    PubMed

    Choi, Dooho; Moneck, Matthew; Liu, Xuan; Oh, Soong Ju; Kagan, Cherie R; Coffey, Kevin R; Barmak, Katayun

    2013-01-01

    This work demonstrates an anisotropic increase in resistivity with decreasing width in single crystal tungsten (W) nanowires having a height of 21 nm. Nanowire-widths were in the range of 15-451 nm, with the anisotropy observed for widths below 50 nm. The longitudinal directions of the nanowires coincided with the <100>, <110> and <111> orientations of the body centered cubic phase of W. The resistivity increase was observed to be minimized for the <111>-oriented single crystal nanowires, exhibiting a factor of two lower increase in resistivity at a width of ~15 nm, relative to the thin film resistivity (i.e., an infinitely wide wire). The observed anisotropy is attributed to crystallographic anisotropy of the Fermi velocity and the resultant anisotropy of the electron mean free path in W, and underscores the critical role of crystallographic orientation in nanoscale metallic conduction.

  4. Application of electron backscatter diffraction for crystallographic characterization of tin whiskers.

    PubMed

    Michael, Joseph R; McKenzie, Bonnie B; Susan, Donald F

    2012-08-01

    Understanding the growth of whiskers or high aspect ratio features on substrates can be aided when the crystallography of the feature is known. This study has evaluated three methods that utilize electron backscatter diffraction (EBSD) for the determination of the crystallographic growth direction of an individual whisker. EBSD has traditionally been a technique applied to planar, polished samples, and thus the use of EBSD for out-of-surface features is somewhat more difficult and requires additional steps. One of the methods requires the whiskers to be removed from the substrate resulting in the loss of valuable physical growth relationships between the whisker and the substrate. The other two techniques do not suffer this disadvantage and provide the physical growth information as well as the crystallographic growth directions. The final choice of method depends on the information required. The accuracy and the advantages and disadvantages of each method are discussed.

  5. Model-building strategies for low-resolution X-ray crystallographic data.

    PubMed

    Karmali, Anjum M; Blundell, Tom L; Furnham, Nicholas

    2009-02-01

    The interpretation of low-resolution X-ray crystallographic data proves to be challenging even for the most experienced crystallographer. Ambiguity in the electron-density map makes main-chain tracing and side-chain assignment difficult. However, the number of structures solved at resolutions poorer than 3.5 A is growing rapidly and the structures are often of high biological interest and importance. Here, the challenges faced in electron-density interpretation, the strategies that have been employed to overcome them and developments to automate the process are reviewed. The methods employed in model generation from electron microscopy, which share many of the same challenges in providing high-confidence models of macromolecular structures and assemblies, are also considered.

  6. Expression, purification and preliminary crystallographic characterization of FlhF from Bacillus subtilis

    SciTech Connect

    Bange, Gert; Petzold, Georg; Wild, Klemens; Sinning, Irmgard

    2007-05-01

    Preliminary crystallographic data are reported for the third SRP GTPase FlhF from Bacillus subtilis. The Gram-positive bacterium Bacillus subtilis contains three proteins belonging to the signal recognition particle (SRP) type GTPase family. The well characterized signal sequence-binding protein SRP54 and the SRP receptor protein FtsY are universally conserved components of the SRP system of protein transport. The third member, FlhF, has been implicated in the placement and assembly of polar flagella. This article describes the overexpression and preliminary X-ray crystallographic analysis of an FlhF fragment that corresponds to the well characterized GTPase domains in SRP54 and FtsY. Three crystal forms are reported with either GDP or GMPPNP and diffract to a resolution of about 3 Å.

  7. Keep it together: restraints in crystallographic refinement of macromolecule–ligand complexes

    PubMed Central

    Steiner, Roberto A.; Tucker, Julie A.

    2017-01-01

    A short introduction is provided to the concept of restraints in macromolecular crystallographic refinement. A typical ligand restraint-generation process is then described, covering types of input, the methodology and the mechanics behind the software in general terms, how this has evolved over recent years and what to look for in the output. Finally, the currently available restraint-generation software is compared, concluding with some thoughts for the future. PMID:28177305

  8. Microstructure, crystallographic texture and mechanical properties of friction stir welded AA2017A

    SciTech Connect

    Ahmed, M.M.Z.; Wynne, B.P.; Rainforth, W.M.; Threadgill, P.L.

    2012-02-15

    In this study a thick section (20 mm) friction stir welded AA2017A-T451 has been characterized in terms of microstructure, crystallographic texture and mechanical properties. For microstructural analysis both optical and scanning electron microscopes have been used. A detailed crystallographic texture analysis has been carried out using the electron back scattering diffraction technique. Crystallographic texture has been examined in both shoulder and probe affected regions of the weld NG. An entirely weak texture is observed at the shoulder affected region which is mainly explained by the effect of the sequential multi pass deformation experienced by both tool probe and tool shoulder. The texture in the probe dominated region at the AS side of the weld is relatively weak but still assembles the simple shear texture of FCC metals with B/B{sup Macron} and C components existing across the whole map. However, the texture is stronger at the RS than at the AS of the weld, mainly dominated byB/B{sup Macron} components and with C component almost absent across the map. An alternating bands between (B) components and (B{sup Macron }) component are observed only at the AS side of the weld. - Highlights: Black-Right-Pointing-Pointer Detailed investigation of microstructure and crystallographic texture. Black-Right-Pointing-Pointer The grain size is varied from the top to the bottom of the NG. Black-Right-Pointing-Pointer An entirely weak texture is observed at the shoulder affected region. Black-Right-Pointing-Pointer The texture in the probe affected region is dominated by simple shear texture.

  9. OAST Space Theme Workshop. Volume 3: Working group summary. 3: Sensors (E-3). A. Statement. B. Technology needs (form 1). C. Priority assessment (form 2). D. Additional assessment

    NASA Technical Reports Server (NTRS)

    1976-01-01

    Developments required to support the space power, SETI, solar system exploration and global services programs are identified. Instrumentation and calibration sensors (rather than scientific) are needed for the space power system. Highly sophisticated receivers for narrowband detection of microwave sensors and sensors for automated stellar cataloging to provide a mapping data base for SETI are needed. Various phases of solar system exploration require large area solid state imaging arrays from UV to IR; a long focal plane telescope; high energy particle detectors; advanced spectrometers; a gravitometer; and atmospheric distanalyzer; sensors for penetrometers; in-situ sensors for surface chemical analysis, life detection, spectroscopic and microscopic analyses of surface soils, and for meteorological measurements. Active and passive multiapplication sensors, advanced multispectral scanners with improved resolution in the UV and IR ranges, and laser techniques for advanced probing and oceanographic characterization will enhance for global services.

  10. IChemPIC: A Random Forest Classifier of Biological and Crystallographic Protein-Protein Interfaces.

    PubMed

    Da Silva, Franck; Desaphy, Jérémy; Bret, Guillaume; Rognan, Didier

    2015-09-28

    Protein-protein interactions are becoming a major focus of academic and pharmaceutical research to identify low molecular weight compounds able to modulate oligomeric signaling complexes. As the number of protein complexes of known three-dimensional structure is constantly increasing, there is a need to discard biologically irrelevant interfaces and prioritize those of high value for potential druggability assessment. A Random Forest model has been trained on a set of 300 protein-protein interfaces using 45 molecular interaction descriptors as input. It is able to predict the nature of external test interfaces (crystallographic vs biological) with accuracy at least equal to that of the best state-of-the-art methods. However, our method presents unique advantages in the early prioritization of potentially ligandable protein-protein interfaces: (i) it is equally robust in predicting either crystallographic or biological contacts and (ii) it can be applied to a wide array of oligomeric complexes ranging from small-sized biological interfaces to large crystallographic contacts.

  11. Group Dynamics in Long -term blind endeavors on Earth as an analog for Remote Space Missions (Lewis & Clark Expedition, 1803 - 1806, Dynamic Analysis)

    NASA Astrophysics Data System (ADS)

    Allner, M.; Rygalov, V.; Reilly, J.

    In 1803 President Thomas Jefferson set fourth a military expedition led by Captains newline M Lewis and W Clark L C Expedition on an exploration to learn more about the large territory of land the U S had just purchased from France Cavan 1991 Their mission was to find a direct water route to the Pacific Ocean for the purpose of commerce and further industrial development Edwards 1999 Looking back at the events of this exploration there are many similarities to the experiences future human space explorers will face as we look to colonize the Moon and travel to Mars and beyond NASA Vision for Space Exploration 2004 - The L C Expedition lasted almost three years and involved a crew of 43 men traveling up the Missouri River to explore the unknown lands and a possible water route to the Pacific Ocean newline - The expedition took place far away from customary comfortable environments known to European settlers in early 18th century newline - The expedition involved a remotely confined high-perceived risk environment with high levels of uncertainty providing stresses and every day challenges for the crew newline - Supplies brought on the mission were limited mainly a mass weight issue rather than cost therefore the discovery and use of environmental resources In-Situ Resource Utilization approach including info-resources to mitigate uncertainty was necessary for crew survival The environments astronauts will encounter in space and on the Moon and Mars due to high risk and uncertainty will be in many aspects similar

  12. Flow synthesis of arylboronic esters bearing electrophilic functional groups and space integration with Suzuki-Miyaura coupling without intentionally added base.

    PubMed

    Nagaki, Aiichiro; Moriwaki, Yuya; Yoshida, Jun-ichi

    2012-11-25

    We found that an integrated flow microreactor system enables the preparation of boronic esters bearing electrophilic functional groups using organolithium chemistry and that it allows for their use in Suzuki-Miyaura cross-coupling without intentionally added base. Based on this method, cross-coupling of two aryl halides bearing electrophilic functional groups was accomplished to obtain the corresponding biaryl compounds in one flow.

  13. On the subgroup structure of the hyperoctahedral group in six dimensions.

    PubMed

    Zappa, Emilio; Dykeman, Eric C; Twarock, Reidun

    2014-09-01

    The subgroup structure of the hyperoctahedral group in six dimensions is investigated. In particular, the subgroups isomorphic to the icosahedral group are studied. The orthogonal crystallographic representations of the icosahedral group are classified and their intersections and subgroups analysed, using results from graph theory and their spectra.

  14. Studies of social group dynamics under isolated conditions. Objective summary of the literature as it relates to potential problems of long duration space flight

    NASA Technical Reports Server (NTRS)

    Vinograd, S. P.

    1974-01-01

    Scientific literature which deals with the study of human behavior and crew interaction in situations simulating long term space flight is summarized and organized. A bibliography of all the pertinent U.S. literature available is included, along with definitions of the behavioral characteristics terms employed. The summarized studies are analyzed according to behavioral factors and environmental conditions. The analysis consist of two matrices. (1) The matrix of factors studied correlates each research study area and individual study with the behavioral factors that were investigated in the study. (2) The matrix of conclusions identifies those studies whose investigators appeared to draw specific conclusions concerning questions of importance to NASA.

  15. Space languages

    NASA Technical Reports Server (NTRS)

    Hays, Dan

    1987-01-01

    Applications of linguistic principles to potential problems of human and machine communication in space settings are discussed. Variations in language among speakers of different backgrounds and change in language forms resulting from new experiences or reduced contact with other groups need to be considered in the design of intelligent machine systems.

  16. Space smarts

    NASA Astrophysics Data System (ADS)

    Colucci, Frank

    1991-02-01

    A review is presented of design and development work in space data processors at the Honeywell Space Systems Group in Florida. Space computers, some hardened for the first time against radiation from both man-made nuclear events and the natural space environment, are described. A specific illustration of this is the Space Shuttle main engine control which monitors some 120 engine parameters 50 times per second and operates the actuators that control the liquid-fueled engine through its eight minute burn. It is further pointed out that Space Station processors will be tied together by three different data buses, each with its own protocol, while the backbone of the data management system will be an optical fiber distributed data interface handling up to 100 Mbits/sec. Radiation hardening without heavy shielding can be accomplished in several ways, i.e., at the materials level, by insulating substrates which can limit the photo-currents generated by a nuclear event, and at the topological level, by spacing transistors so that photocurrents cannot concentrate at any particular node.

  17. X-ray Crystallographic Structures of a Trimer, Dodecamer, and Annular Pore Formed by an Aβ17-36 β-Hairpin.

    PubMed

    Kreutzer, Adam G; Hamza, Imane L; Spencer, Ryan K; Nowick, James S

    2016-04-06

    High-resolution structures of oligomers formed by the β-amyloid peptide Aβ are needed to understand the molecular basis of Alzheimer's disease and develop therapies. This paper presents the X-ray crystallographic structures of oligomers formed by a 20-residue peptide segment derived from Aβ. The development of a peptide in which Aβ17-36 is stabilized as a β-hairpin is described, and the X-ray crystallographic structures of oligomers it forms are reported. Two covalent constraints act in tandem to stabilize the Aβ17-36 peptide in a hairpin conformation: a δ-linked ornithine turn connecting positions 17 and 36 to create a macrocycle and an intramolecular disulfide linkage between positions 24 and 29. An N-methyl group at position 33 blocks uncontrolled aggregation. The peptide readily crystallizes as a folded β-hairpin, which assembles hierarchically in the crystal lattice. Three β-hairpin monomers assemble to form a triangular trimer, four trimers assemble in a tetrahedral arrangement to form a dodecamer, and five dodecamers pack together to form an annular pore. This hierarchical assembly provides a model, in which full-length Aβ transitions from an unfolded monomer to a folded β-hairpin, which assembles to form oligomers that further pack to form an annular pore. This model may provide a better understanding of the molecular basis of Alzheimer's disease at atomic resolution.

  18. Crystallographic Identification of Lipid as an Integral Component of the Epitope of HIV Broadly Neutralizing Antibody 4E10.

    PubMed

    Irimia, Adriana; Sarkar, Anita; Stanfield, Robyn L; Wilson, Ian A

    2016-01-19

    Numerous studies of the anti-HIV-1 envelope glycoprotein 41 (gp41) broadly neutralizing antibody 4E10 suggest that 4E10 also interacts with membrane lipids, but the antibody regions contacting lipids and its orientation with respect to the viral membrane are unknown. Vaccine immunogens capable of re-eliciting these membrane proximal external region (MPER)-like antibodies may require a lipid component to be successful. We performed a systematic crystallographic study of lipid binding to 4E10 to identify lipids bound by the antibody and the lipid-interacting regions. We identified phosphatidic acid, phosphatidylglycerol, and glycerol phosphate as specific ligands for 4E10 in the crystal structures. 4E10 used its CDRH1 loop to bind the lipid head groups, while its CDRH3 interacted with the hydrophobic lipid tails. Identification of the lipid binding sites on 4E10 may aid design of immunogens for vaccines that include a lipid component in addition to the MPER on gp41 for generation of broadly neutralizing antibodies.

  19. Abundance of Jackfruit ( Artocarpus heterophyllus) Affects Group Characteristics and Use of Space by Golden-Headed Lion Tamarins ( Leontopithecus chrysomelas) in Cabruca Agroforest

    NASA Astrophysics Data System (ADS)

    Oliveira, Leonardo C.; Neves, Leonardo G.; Raboy, Becky E.; Dietz, James M.

    2011-08-01

    Cabruca is an agroforest of cacao trees shaded by native forest trees. It is the predominant vegetation type throughout eastern part of the range of the golden-headed lion tamarins, Leontopithecus chrysomelas, an endangered primate endemic to Atlantic Forest. Understanding how lion tamarins use this agroforest is a conservation priority. To address this question, we documented the diet, home range size, group sizes and composition, density, number of litters and body condition of lion tamarins living in cabruca, and other habitats. Jackfruit, Artocarpus heterophyllus, was the most used species used by lion tamarins in cabruca and was widely available and used throughout the year. In cabruca, home range size was the smallest (22-28 ha) and density of lion tamarins was the highest (1.7 ind/ha) reported for the species. Group size averaged 7.4 individuals and was not significantly different among the vegetation types. In cabruca, groups produced one or two litters a year, and all litters were twins. Adult males in cabruca were significantly heavier than males in primary forest. Our study is the first to demonstrate that breeding groups of golden-headed lion tamarins can survive and reproduce entirely within cabruca agroforest. Jackfruit proved to be a keystone resource for lion tamarins in cabruca, and bromeliads were important as an animal prey foraging microhabitat. In cases where cabruca contains concentrated resources, such as jackfruit and bromeliads, lion tamarins may not only survive and reproduce but may fare better than in other forest types, at least for body condition and reproduction.

  20. Abundance of jackfruit (Artocarpus heterophyllus) affects group characteristics and use of space by golden-headed lion tamarins (Leontopithecus chrysomelas) in Cabruca agroforest.

    PubMed

    Oliveira, Leonardo C; Neves, Leonardo G; Raboy, Becky E; Dietz, James M

    2011-08-01

    Cabruca is an agroforest of cacao trees shaded by native forest trees. It is the predominant vegetation type throughout eastern part of the range of the golden-headed lion tamarins, Leontopithecus chrysomelas, an endangered primate endemic to Atlantic Forest. Understanding how lion tamarins use this agroforest is a conservation priority. To address this question, we documented the diet, home range size, group sizes and composition, density, number of litters and body condition of lion tamarins living in cabruca, and other habitats. Jackfruit, Artocarpus heterophyllus, was the most used species used by lion tamarins in cabruca and was widely available and used throughout the year. In cabruca, home range size was the smallest (22-28 ha) and density of lion tamarins was the highest (1.7 ind/ha) reported for the species. Group size averaged 7.4 individuals and was not significantly different among the vegetation types. In cabruca, groups produced one or two litters a year, and all litters were twins. Adult males in cabruca were significantly heavier than males in primary forest. Our study is the first to demonstrate that breeding groups of golden-headed lion tamarins can survive and reproduce entirely within cabruca agroforest. Jackfruit proved to be a keystone resource for lion tamarins in cabruca, and bromeliads were important as an animal prey foraging microhabitat. In cases where cabruca contains concentrated resources, such as jackfruit and bromeliads, lion tamarins may not only survive and reproduce but may fare better than in other forest types, at least for body condition and reproduction.