Science.gov

Sample records for crystallographic space groups

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

    E-print Network

    Reidun Twarock; Motiejus Valiunas; Emilio Zappa

    2015-08-18

    The architecture of infinite structures with non-crystallographic symmetries can be modeled via aperiodic tilings, but a systematic construction method for finite structures with non-crystallographic symmetry at different radial levels is still lacking. We present here a group theoretical method for the construction of finite nested point set with non-crystallographic symmetry. Akin to the construction of quasicrystals, we embed a non-crystallographic group $G$ into the point group $\\mathcal{P}$ of a higher dimensional lattice and construct the chains of all $G$-containing subgroups. We determine the orbits of lattice points under such subgroups, and show 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 $\\mathcal{P}$. In the case of icosahedral symmetry, we determine all subgroup chains explicitly and illustrate that these point sets in projection provide blueprints that approximate the organisation of simple viral capsids, encoding information on the structural organisation 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 for the modelling of its dynamic properties than its infinite dimensional counterpart.

  2. Group actions on geodesic Ptolemy spaces

    E-print Network

    Foertsch, Thomas

    2008-01-01

    In this paper we study geodesic Ptolemy metric spaces $X$ which allow proper and cocompact isometric actions of crystallographic or, more generally, virtual polycyclic groups. We show that $X$ is equivariantly rough isometric to a Euclidean space.

  3. Limits of crystallographic methods for detecting space topology

    E-print Network

    Roland Lehoucq; Jean-Philippe Uzan; Jean-Pierre Luminet

    2000-05-25

    We investigate to what extent the cosmic crystallographic methods aimed to detect the topology of the universe using catalogues of cosmic objects would be damaged by various observational uncertainties. We find that the topological signature is robust in the case of Euclidean spaces, but is very fragile in the case of compact hyperbolic spaces. Comparing our results to the presently accepted range of values for the curvature parameters, the best hopes for detecting space topology rest on elliptical space models.

  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. PMID:25537387

  5. 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).

  6. 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.

  7. Affine extensions of non-crystallographic Coxeter groups induced by projection

    E-print Network

    Dechant, Pierre-Philippe; Twarock, Reidun

    2013-01-01

    In this paper, we show that affine extensions of non-crystallographic Coxeter groups can be derived via Coxeter-Dynkin diagram foldings and projections of the root systems E_8, D_6 and A_4. Using the known extensions for these root systems, we induce affine extensions of the non-crystallographic groups H_4, H_3 and H_2, and show that they correspond to Kac-Moody-type extensions considered in Dechant et al. This class of extensions was motivated by physical applications in icosahedral systems in biology (viruses), physics (quasicrystals) and chemistry (fullerenes); the connection with the affine extension of E_8 derived here suggests potential for high energy physics applications. The invertibility of the projection suggests a generalisation of Cartan matrices by relaxing some of the usual requirements.

  8. Torsional random walk statistics on lattices using convolution on crystallographic motion groups.

    PubMed Central

    Skliros, Aris; Chirikjian, Gregory S.

    2007-01-01

    This paper presents a new algorithm for generating the conformational statistics of lattice polymer models. The inputs to the algorithm are the distributions of poses (positions and orientations) of reference frames attached to sequentially proximal bonds in the chain as it undergoes all possible torsional motions in the lattice. If z denotes the number of discrete torsional motions allowable around each of the n bonds, our method generates the probability distribution in end-to-end pose corresponding to all of the zn independent lattice conformations in O(nD+1) arithmetic operations for lattices in D-dimensional space. This is achieved by dividing the chain into short segments and performing multiple generalized convolutions of the pose distribution functions for each segment. The convolution is performed with respect to the crystallographic space group for the lattice on which the chain is defined. The formulation is modified to include the effects of obstacles (excluded volumes), and to calculate the frequency of the occurrence of each conformation when the effects of pairwise conformational energy are included. In the latter case (which is for 3 dimensional lattices only) the computational cost is O(z4n4). This polynomial complexity is a vast improvement over the O(zn) exponential complexity associated with the brute force enumeration of all conformations. The distribution of end-to-end distances and average radius of gyration are calculated easily once the pose distribution for the full chain is found. The method is demonstrated with square, hexagonal, cubic and tetrahedral lattices. PMID:17898862

  9. International Space Exploration Coordination Group

    E-print Network

    Rathbun, Julie A.

    International Space Exploration Coordination Group The Global Exploration Roadmap September 2011 in The Global Exploration Strategy: the Framework for Coordination, released in May 2007, space agencies participating in the International Space Exploration Coordination Group (ISECG) are developing the Global

  10. 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.

  11. International Space Exploration Coordination Group

    E-print Network

    Rathbun, Julie A.

    International Space Exploration Coordination Group The Global Exploration Roadmap September 2011, and stimulating technical and commercial innovation. As more nations undertake space exploration activities established in The Global Exploration Strategy: the Framework for Coordination, released in May 2007, space

  12. International Space Exploration Coordination Group

    E-print Network

    Rathbun, Julie A.

    International Space Exploration Coordination Group The Global Exploration Roadmap August 2013 #12 The Global Exploration Roadmap is being developed by space agencies participating in the International Space for collaborative space exploration missions beginning with the International Space Station (ISS) and continuing

  13. UCL DEPARTMENT OF SPACE & CLIMATE PHYSICS SPACE PLASMA PHYSICS GROUP

    E-print Network

    UCL DEPARTMENT OF SPACE & CLIMATE PHYSICS SPACE PLASMA PHYSICS GROUP 18th September 2012 STFC 2012 #12;UCL DEPARTMENT OF SPACE & CLIMATE PHYSICS SPACE PLASMA PHYSICS GROUP 18th September 2012 STFC · Conclusion #12;UCL DEPARTMENT OF SPACE & CLIMATE PHYSICS SPACE PLASMA PHYSICS GROUP 18th September 2012 STFC

  14. 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.

  15. 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.

  16. UCL DEPARTMENT OF SPACE & CLIMATE PHYSICS SPACE PLASMA PHYSICS GROUP

    E-print Network

    Anand, Mahesh

    UCL DEPARTMENT OF SPACE & CLIMATE PHYSICS SPACE PLASMA PHYSICS GROUP ESA Lunar Lander ­ L-DEPP C.J. Owen and D.O. Kataria UCL/MSSL #12;UCL DEPARTMENT OF SPACE & CLIMATE PHYSICS SPACE PLASMA PHYSICS GROUP PLASMA PHYSICS GROUP What is L-DEPP? · L-DEPP = Lunar Dust Environment and Plasma Package; · Investigate

  17. 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.

  18. Noncommutative Phase Spaces on Aristotle group

    E-print Network

    Ancille Ngendakumana; Joachim Nzotungicimpaye; Leonard Todjihounde

    2013-07-26

    We realize noncommutative phase spaces as coadjoint orbits of extensions of the Aristotle group in a two-dimensional space. Through these constructions the momenta of the phase spaces do not commute due to the presence of a naturally introduced magnetic field. These cases correspond to the minimal coupling of the momentum with a magnetic potential.

  19. 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

  20. 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.

  1. 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.

  2. Landscape, Space, Place Interdisciplinary Reading Group

    E-print Network

    Qu, Rong

    Mapping the Erosion of Arctic Nature' (Geography) Wednesday 30th April, 3-4pm, Trent A35 Xiaofan Xu, `TheLandscape, Space, Place Interdisciplinary Reading Group 2013-2014 Date/Time/Location Session Leader) Wednesday 27th November, 3-4pm, Trent A35 Dr. Rebekah Scott, `Beckett's Diminishing Spaces' (English

  3. 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.

  4. Shift Invariant Spaces on Lca Groups

    E-print Network

    Cabrelli, Carlos

    2009-01-01

    In this article we extend the theory of shift-invariant spaces to the context of LCA groups. We introduce the notion of H-invariant space for a countable discrete subgroup H of an LCA group G, and show that the concept of range function and the techniques of fiberization are valid in this context. As a consequence of this generalization we prove characterizations of frames and Riesz bases of these spaces extending previous results, that were known for Rd and the lattice Zd .

  5. UK Space Exploration Working Group Report of the

    E-print Network

    Crawford, Ian

    UK Space Exploration Working Group Report of the UK Space Exploration Working Group 13 September 2007 #12;UK Space Exploration Working Group The UK Space Exploration Working Group Chair: Prof Frank STFC Rutherford Appleton Laboratory Chris Lee SciSys/UKspace Dr Steve Welch Mullard Space Science

  6. DYNAMICS OF PLANETCROSSING ASTEROIDS Space Mechanics Group,

    E-print Network

    Milani, Andrea

    DYNAMICS OF PLANET­CROSSING ASTEROIDS A. MILANI Space Mechanics Group, Department of Mathematics, including Earth­crossing ones. The dynamics of planet­crossing asteroids/comets is strongly con­ trolled in a satisfactory way most of the dynamical behaviors found in the experiments. 1. THE ASTEROID COMPLEX, NEAR EARTH

  7. 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).

  8. 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.

  9. Glide reflection symmetry, Brillouin zone folding, and superconducting pairing for the P 4 /n m m space group

    NASA Astrophysics Data System (ADS)

    Nica, Emilian M.; Yu, Rong; Si, Qimiao

    2015-11-01

    Motivated by the studies of the superconducting pairing states in the iron-based superconductors, we analyze the effects of Brillouin zone folding procedure from a space-group symmetry perspective for a general class of materials with the P 4 /n m m space group. The Brillouin zone folding amounts to working with an effective 1-Fe unit cell, instead of the crystallographic 2-Fe unit cell. We show that the folding procedure can be justified by the validity of a glide reflection symmetry throughout the crystallographic Brillouin zone and by the existence of a minimal double degeneracy along the edges of the latter. We also demonstrate how the folding procedure fails when a local spin-orbit coupling is included although the latter does not break any of the space-group symmetries of the bare Hamiltonian. In light of these general symmetry considerations, we further discuss the implications of the glide reflection symmetry for the superconducting pairing in an effective multiorbital t -J1-J2 model. We find that, for spin-singlet pairing states, the P4/n m m space-group symmetry allows only even parity under the glide reflection and zero total momentum.

  10. Cell Groups Reveal Structure of Stimulus Space

    PubMed Central

    2008-01-01

    An important task of the brain is to represent the outside world. It is unclear how the brain may do this, however, as it can only rely on neural responses and has no independent access to external stimuli in order to “decode” what those responses mean. We investigate what can be learned about a space of stimuli using only the action potentials (spikes) of cells with stereotyped—but unknown—receptive fields. Using hippocampal place cells as a model system, we show that one can (1) extract global features of the environment and (2) construct an accurate representation of space, up to an overall scale factor, that can be used to track the animal's position. Unlike previous approaches to reconstructing position from place cell activity, this information is derived without knowing place fields or any other functions relating neural responses to position. We find that simply knowing which groups of cells fire together reveals a surprising amount of structure in the underlying stimulus space; this may enable the brain to construct its own internal representations. PMID:18974826

  11. Space Propulsion Synergy Group ETO technology assessments

    NASA Astrophysics Data System (ADS)

    Bray, James

    There exists within the aerospace community a widely recognized need to improve future space launch systems. While these needs have been expressed by many national committees, potential solutions have not achieved consensus nor have they endured. Facing the challenge to remain competitive with limited national resources, the U.S. must improve its strategic planning efforts. A nationally accepted strategic plan for space would enable a focused research & development program. The Space Propulsion Synergy Group (SPSG), chartered to support long range strategic planning, has achieved several breakthroughs. First, using a broad industry/government team, the SPSG evaluated and achieved consensus on the vehicles, propulsion systems, and propulsion technologies that have the best long term potential for achieving desired system attributes. The breakthrough that enabled broad consensus was developing criteria that are measurable a-priori. Second, realizing that systems having the best long term payoffs can loose support when constraints are tight, the SPSG invented a dual prioritization approach that balances long term strategic thrusts with current programmatic constraints. This breakthrough enables individual program managers to make decisions based on both individual project needs and long term strategic needs. Results indicate that a SSTO using an integrated modular engine has the best long term potential for a 20 Klb class vehicle and that health monitoring and control technologies rank among the highest dual priority liquid rocket technologies.

  12. 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.

  13. 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.

  14. Space Propulsion Synergy Group ETO technology assessments

    NASA Astrophysics Data System (ADS)

    Bray, James

    The Space Propulsion Synergy Group (SPSG), which was chartered to support long-range strategic planning, has, using a broad industry/government team, evaluated and achieved consensus on the vehicles, propulsion systems, and propulsion technologies that have the best long-term potential for achieving desired system attributes. The breakthrough that enabled broad consensus was developing criteria that are measurable a priori. The SPSG invented a dual prioritization approach that balances long-term strategic thrusts with current programmatic constraints. This enables individual program managers to make decisions based on both individual project needs and long-term strategic needs. Results indicate that an SSTO using an integrated modular engine has the best long-term potential for a 20 Klb class vehicle, and that health monitoring and control technologies are among the highest dual priority liquid rocket technologies.

  15. Chain adaptation of space group representations and induced space group Clebsch-Gordan matrices

    NASA Astrophysics Data System (ADS)

    Dirl, R.; Davies, B. L.

    Specific subgroup chain adaptations of representations and corresponding CG-matrices are discussed. Simple applicable analytic formulas are derived which allow one to express supergroup CG-matrices in terms of subgroup CG-matrices. The results are applied to space groups.

  16. 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.

  17. EINSTEIN SPACES WITH A CONFORMAL GROUP WOLFGANG K

    E-print Network

    Kuehnel, Wolfgang

    EINSTEIN SPACES WITH A CONFORMAL GROUP WOLFGANG K Ë? UHNEL & HANS­BERT RADEMACHER Abstract. The pseudo­Riemannian Einstein spaces with a (local or global) conformal group of strictly positive dimension Riemannian geometry is the following: Which spaces admit a global 1­parameter group of conformal

  18. Universal quantum groups acting on classical and quantum spaces

    E-print Network

    Haase, Markus

    the simplest symmetry groups are (quantum) permutation groups, which can be viewed as the universal (quantumUniversal quantum groups acting on classical and quantum spaces Lecture 2 - Quantum symmetry groups) Quantum symmetry groups Leeds, 25 May 2010 1 / 24 #12;1 Quantum permutation groups 2 Quantum symmetry

  19. 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.

  20. TOPOLOGY OF CRYSTALLOGRAPHIC TILES BENOIT LORIDANT, JUN LUO, AND JORG M. THUSWALDNER

    E-print Network

    Pottmann, Helmut

    Classification. 05B45,52C20,20H15. Key words and phrases. Crystallographic reptiles, tiling, homeomorphy and Probabilistic Number Theory". Figure 1. Example of a crystallographic reptile 1 #12;2 BENOIT LORIDANT, JUN LUO (cf. [5]). A crystallographic reptile with respect to a crystallographic group is a set T Rn

  1. 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.

  2. -COMPLETIONS OF DISCRETE GROUPS AND RELATED SPACES

    E-print Network

    Guentner, Erik

    together with conditions on the associated Radon-Nikodym cocycle. Precisely, suppose a discrete group acts is quasi-invariant for the action. Define upper and lower envelopes of the Radon-Nikodym cocycle by (x. BROWN AND ERIK GUENTNER here, s µ is the translate of the measure µ by the group element s, and ds µ

  3. 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.

  4. 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…

  5. 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.

  6. 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.

  7. Meeting of intercosmos space physics group

    NASA Astrophysics Data System (ADS)

    Frolova, N. A.

    1989-06-01

    The 22nd meeting of scientists and specialists of Socialist countries in the Intercosmos program was held in April 1988, in Tbilisi. Taking part in the meeting were well-known Soviet scientists and major foreign specialists from Bulgaria, Hungary, GDR, Cuba, Mongolia, Poland, Rumania, and Czechoslovakia. The meeting focused on a plan for collaboration in space physics for the 1991 to 1995 period and up to the year 2000. The Mars-94 project, which is a component part of the program, Mars-2000, proposed by Soviet scientists, is discussed along with other proposed planetary projects. In the area of high energy astrophysics, a project involving a large orbital observatory (Spektr-Rentgen-Gamma) is being prepared for solving problems associated with cosmology, extragalactic astronomy, and stellar astronomy. It will be carried out through international cooperation with significant developments effected by socialist countries. Two other projects discussed include Radioastron which involves radiointerferometry, and Relikt-2 which will continue research that was begun aboard the unmanned Prognoz-9 station. In the area of solar terrestrial physics, instruments are being designed for the study of X-ray active formations in the solar atmosphere and processes that take place in solar plasma (the Koronas-1, F project, and the Neytron project). The study of cosmic plasma is called for in the Interbol project. Also, the Czech furnace Kristallizator-ChSk-1 is in operation aboard the Mir orbital station and the launch of another unit is expected. All 10 Intercosmos countries are taking part in the preparation of experiments involving space-based materials science.

  8. 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.

  9. 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.

  10. 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.

  11. THE CURIOUS MODULI SPACES OF UNMARKED KLEINIAN SURFACE GROUPS

    E-print Network

    Canary, Dick

    THE CURIOUS MODULI SPACES OF UNMARKED KLEINIAN SURFACE GROUPS RICHARD D. CANARY AND PETER A. STORM an augmented deformation space AH(S), which is the analogue of Date: July 18, 2010. Canary was partially and the Roberta and Stanley Bogen Visiting Professorship at Hebrew University. 1 #12;2 RICHARD D. CANARY AND PETER

  12. 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.

  13. An Algebraic Group Approach to Compact Symmetric Spaces

    E-print Network

    Goodman, Roe

    An Algebraic Group Approach to Compact Symmetric Spaces Roe Goodman Nolan R. Wallach § Abstract group Weyl's use of integral equations `gives a transcendental solution to Presented by Roe Goodman.rutgers.edu. After logging in, change directory to /pub/goodman and see the README file for further information

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

    PubMed Central

    Sheldrick, George M.

    2015-01-01

    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. PMID:25537383

  15. 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.

  16. Shift-modulation invariant spaces on LCA groups

    E-print Network

    Cabrelli, Carlos

    2011-01-01

    A $(K,\\Lambda)$ shift-modulation invariant space is a subspace of $L^2(G)$, that is invariant by translations along elements in $K$ and modulations by elements in $\\Lambda$. Here $G$ is a locally compact abelian group, and $K$ and $\\Lambda$ are closed subgroups of $G$ and the dual group $\\hat G$, respectively. In this article we provide a characterization of shift-modulation invariant spaces in this general context when $K$ and $\\Lambda$ are uniform lattices. This extends previous results known for $L^2(\\R^d)$. We develop fiberization techniques and suitable range functions adapted to LCA groups needed to provide the desired characterization.

  17. Scale-invariant phase space and the conformal group

    E-print Network

    James T. Wheeler

    1994-11-11

    The gauge bundle of the 4-dim conformal group over an 8-dim base space, called biconformal space, is shown have a consistent interpretation as a scale-invariant phase space. Specifically, we show that a classical Hamiltonian system generates a differential geometry which is necessarily biconformal, and that the classical Hamiltonian dynamics of a point particle is equivalent to the specification of a 7-dim hypersurface in flat biconformal space together with the consequent necessary existence of a set of preferred curves. The result is centrally important for establishing the physical interpretation of conformal gauging.

  18. Purification, crystallization and preliminary crystallographic analysis of DehI, a group I ?-haloacid dehalogenase from Pseudomonas putida strain PP3

    SciTech Connect

    Schmidberger, Jason W.; Wilce, Jackie A.; Weightman, Andrew J.; Wilce, Matthew C. J.

    2008-07-01

    The ?-haloacid dehalogenase DehI from P. putida strain PP3 was cloned into a vector with an N-terminal His tag and expressed in E. coli Nova Blue strain. Purified protein was crystallized in a primitive monoclinic form and a complete native data set was collected and analysed. Pseudomonas putida strain PP3 produces two dehalogenases, DehI and DehII, which belong to the group I and II ?-haloacid dehalogenases, respectively. Group I dehalogenases catalyse the removal of halides from d-haloalkanoic acids and in some cases also the l-enantiomers, both substituted at their chiral centres. Studies of members of this group have resulted in the proposal of general catalytic mechanisms, although no structural information is available in order to better characterize their function. This work presents the initial stages of the structural investigation of the group I ?-haloacid dehalogenase DehI. The DehI gene was cloned into a pET15b vector with an N-terminal His tag and expressed in Escherichia coli Nova Blue strain. Purified protein was crystallized in 25% PEG 3350, 0.4 M lithium sulfate and 0.1 M bis-tris buffer pH 6.0. The crystals were primitive monoclinic (space group P2{sub 1}), with unit-cell parameters a = 68.32, b = 111.86, c = 75.13 Å, ? = 90, ? = 93.7, ? = 90°, and a complete native data set was collected. Molecular replacement is not an option for structure determination, so further experimental phasing methods will be necessary.

  19. 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.

  20. 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.

  1. 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.

  2. Structure of Escherichia coli ribonucleotide reductase R2 in space group P6[subscript 1]22

    SciTech Connect

    Sommerhalter, Monika; Saleh, Lana; Bollinger Jr., J. Martin; Rosenzweig, Amy C.

    2010-07-20

    A new crystal form of wild-type ribonucleotide reductase R2 from Escherichia coli was obtained. Crystals grow in space group P6{sub 1}22 with one R2 monomer in the asymmetric unit. A twofold crystallographic symmetry axis generates the physiological dimeric form of R2. Co-crystallization with CoCl{sub 2} or MnCl{sub 2} results in full occupancy of the dinuclear metal site. The structure of the Mn{sup II}-loaded form was determined to 2.6 {angstrom} resolution by molecular replacement. The crystallization conditions, backbone conformation, crystal-packing interactions and metal centers are compared with those of previously determined crystal forms.

  3. Representations of the Poincare group on relativistic phase space

    E-print Network

    Yaakov Friedman

    2008-02-01

    We introduce a complex relativistic phase space as the space $\\mathbb{C}^4$ equipped with the Minkowski metric and with a geometric tri-product on it. The geometric tri-product is similar to the triple product of the bounded symmetric domain of type IV in Cartan's classification, called the spin domain. We define a spin 1 representations of the Lie algebra of the Poincar\\'{e} group by natural operators of this tri-product on the complex relativistic phase space. This representation is connected with the electromagnetic tensor. A spin 1/2 representation on the complex relativistic phase space is constructed be use of the complex Faraday electromagnetic tensor. We show that the Newman-Penrose basis for the phase space determines the Dirac bi-spinors under this representation. Quite remarkable that the tri-product representation admits only spin 1 and spin 1/2 representations which correspond to most particles of nature.

  4. Every finite group is the group of self homotopy equivalences of an elliptic space

    E-print Network

    Costoya, C

    2011-01-01

    In this paper we prove that every finite group $G$ can be realized as the group of self-homotopy equivalences of infinitely many (non homotopy equivalent) rational elliptic spaces $X$. Moreover, for every $k$ positive integer, $X$ can be chosen to be $k$-connected.

  5. Entanglement renormalization in free bosonic systems: real-space versus momentum-space renormalization group transforms

    E-print Network

    G. Evenbly; G. Vidal

    2010-03-05

    The ability of entanglement renormalization (ER) to generate a proper real-space renormalization group (RG) flow in extended quantum systems is analysed in the setting of harmonic lattice systems in D=1 and D=2 spatial dimensions. A conceptual overview of the steps involved in momentum-space RG is provided and contrasted against the equivalent steps in the real-space setting. The real-space RG flow, as generated by ER, is compared against the exact results from momentum-space RG, including an investigation of a critical fixed point and the effect of relevant and irrelevant perturbations.

  6. Reflection and Rotation groups in Ordinary Space Barry Monson (UNB)

    E-print Network

    Monson, Barry

    Reflection and Rotation groups in Ordinary Space Barry Monson (UNB) Summer School on Symmetries), Summer School on Symmetries of Combinatorial Structures, Cuernavaca, July, 2012, (supported in part byReflection of reflections r1, r2 (in intersecting lines) is r 1 r 2 A r1r2 = rotation through angle 2 about centre A Note

  7. 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 ?, regarded as a 2-dimensional statistical manifold parameterized by the mean ? and the deviation ?. 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.

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

    NASA Astrophysics Data System (ADS)

    Molitor, Mathieu

    2014-12-01

    Let N be the space of Gaussian distribution functions over ?, regarded as a 2-dimensional statistical manifold parameterized by the mean ? and the deviation ?. 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.

  9. 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.

  10. Differential calculus on quantum spaces and quantum groups

    SciTech Connect

    Zumino, B

    1992-12-10

    A review of recent developments in the quantum differential calculus. The quantum group GLq(n) is treated by considering it as a particular quantum space. Functions on SLq(n) are defined as a subclass of functions on GLq(n). The case of SOq(n) is also briefly considered. These notes cover part of a lecture given at the XIX International Conference on Group Theoretic Methods in Physics, Salamanca, Spain 1992.

  11. Space-times admitting a three-dimensional conformal group

    E-print Network

    J. Carot; A. A. Coley; A. M. Sintes

    2000-05-16

    Perfect fluid space-times admitting a three-dimensional Lie group of conformal motions containing a two-dimensional Abelian Lie subgroup of isometries are studied. Demanding that the conformal Killing vector be proper (i.e., not homothetic nor Killing), all such space-times are classified according to the structure of their corresponding three-dimensional conformal Lie group and the nature of their corresponding orbits (that are assumed to be non-null). Each metric is then explicitly displayed in coordinates adapted to the symmetry vectors. Attention is then restricted to the diagonal case, and exact perfect fluid solutions are obtained in both the cases in which the fluid four-velocity is tangential or orthogonal to the conformal orbits, as well as in the more general "tilting" case.

  12. 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.

  13. Extra Invariance of Shift-Invariant Spaces on LCA Groups

    E-print Network

    Anastasio, Magalí; Paternostro, Victoria

    2009-01-01

    Let G be an LCA group and K a closed subgroup of G. A closed subspace of L^2(G) is called K-invariant if it is invariant under translations by elements of K. Assume now that H is a countable uniform lattice in G and M is any closed subgroup of G containing H. In this article we study necessary and sufficient conditions for an H-invariant space to be M-invariant. As a consequence of our results we prove that for each closed subgroup M of G containing the lattice H, there exists an H-invariant space S that is exactly M-invariant. That is, S is not invariant under any other subgroup M' containing M. We also obtain estimates on the support of the Fourier transform of the generators of the H-invariant space, related to its M-invariance.

  14. 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.

  15. Preliminary X-ray crystallographic analysis of ?-carbonic anhydrase psCA3 from Pseudomonas aeruginosa.

    PubMed

    Pinard, Melissa; Lotlikar, Shalaka; Patrauchan, Marianna A; McKenna, Robert

    2013-08-01

    Pseudomonas aeruginosa is a Gram-negative bacterium that causes life-threatening infections in susceptible individuals and is resistant to most clinically available antimicrobials. Genomic and proteomic studies have identified three genes, pa0102, pa2053 and pa4676, in P. aeruginosa PAO1 encoding three functional ?-carbonic anhydrases (?-CAs): psCA1, psCA2 and psCA3, respectively. These ?-CAs could serve as novel antimicrobial drug targets for this pathogen. X-ray crystallographic structural studies have been initiated to characterize the structure and function of these proteins. This communication describes the production of two crystal forms (A and B) of ?-CA psCA3. Form A diffracted to a resolution of 2.9 Å; it belonged to space group P212121, with unit-cell parameters a = 81.9, b = 84.9, c = 124.2 Å, and had a calculated Matthews coefficient of 2.23 ų Da?¹ assuming four molecules in the crystallographic asymmetric unit. Form B diffracted to a resolution of 3.0 Å; it belonged to space group P21212, with unit-cell parameters a = 69.9, b = 77.7, c = 88.5 Å, and had a calculated Matthews coefficient of 2.48 ų Da?¹ assuming two molecules in the crystallographic asymmetric unit. Preliminary molecular-replacement solutions have been determined with the PHENIX AutoMR wizard and refinement of both crystal forms is currently in progress. PMID:23908036

  16. Geroch group for Einstein spaces and holographic integrability

    E-print Network

    Petkou, Anastasios C; Siampos, Konstantinos

    2015-01-01

    We review how Geroch's reduction method is extended from Ricci-flat to Einstein spacetimes. The Ehlers-Geroch SL(2,R) group is still present in the three-dimensional sigma-model that captures the dynamics, but only a subgroup of it is solution-generating. Holography provides an alternative three-dimensional perspective to integrability properties of Einstein's equations in asymptotically anti-de Sitter spacetimes. These properties emerge as conditions on the boundary data (metric and energy-momentum tensor) ensuring that the hydrodynamic derivative expansion be resummed into an exact four-dimensional Einstein geometry. The conditions at hand are invariant under a set of transformations dubbed holographic U-duality group. The latter fills the gap left by the Ehlers-Geroch group in Einstein spaces, and allows for solution-generating maps mixing e.g. the mass and the nut charge.

  17. 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.

  18. 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.

  19. Metrics for comparison of crystallographic maps

    DOE PAGESBeta

    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,more »such as regions of high density, are of interest.« less

  20. A structural group-connectome in standard stereotactic (MNI) space.

    PubMed

    Horn, Andreas

    2015-12-01

    A group connectome of 20 subjects has been normalized into standard stereotactic (MNI) space. Data has been processed using the Gibbs' Tracking approach (Reisert et al., 2011) [11] and normalized into standard space using DARTEL (Ashburner, 2007) [1]. All data has been acquired within the scope of the study A. Horn, D. Ostwald, M. Reisert, F. Blankenburg, The structural-functional connectome and the default mode network of the human brain, NeuroImage 102 (2013) 142-151. http://doi.org/10.1016/j.neuroimage.2013.09.069. The utility of this dataset can be described by the following points: In medical studies in which subject-specific dMRI is not available, a standardized connectome may help to gain some canonical insight into white-matter connectivity. The dataset enables scientists who use different modalities (like EEG, MEG etc.) without access to MRI, to combine studies obtained using other methodology with insights from the brain's inner structural formation. The dataset could also extend possible claims made by meta-analyzes/literature-based studies. PMID:26543893

  1. 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.

  2. EINSTEIN SPACES WITH A CONFORMAL GROUP WOLFGANG KUHNEL & HANS-BERT RADEMACHER

    E-print Network

    Kuehnel, Wolfgang

    EINSTEIN SPACES WITH A CONFORMAL GROUP WOLFGANG K¨UHNEL & HANS-BERT RADEMACHER Abstract. The pseudo-Riemannian Einstein spaces with a (local or global) conformal group of strictly positive dimension can be classified is the following: Which spaces admit a global 1-parameter group of conformal transformations? One of the highlights

  3. Root filtration spaces from Lie algebras and abstract root groups 1

    E-print Network

    Cohen, Arjeh M.

    Root filtration spaces from Lie algebras and abstract root groups 1 Arjeh M. Cohen a, G subgroups and simple Lie algebras generated by extremal elements lead to root filtration spaces algebras. Key words: Abstract root groups, buildings, groups of Lie type, Lie algebras, shadow spaces 1

  4. Quantum Circuit Synthesis using Group Decomposition and Hilbert Spaces

    NASA Astrophysics Data System (ADS)

    Saraivanov, Michael S.

    The exponential nature of Moore's law has inadvertently created huge data storage complexes that are scattered around the world. Data elements are continuously being searched, processed, erased, combined and transferred to other storage units without much regard to power consumption. The need for faster searches and power efficient data processing is becoming a fundamental requirement. Quantum computing may offer an elegant solution to speed and power through the utilization of the natural laws of quantum mechanics. Therefore, minimal cost quantum circuit implementation methodologies are greatly desired. This thesis explores the decomposition of group functions and the Walsh spectrum for implementing quantum canonical cascades with minimal cost. Three different methodologies, using group decomposition, are presented and generalized to take advantage of different quantum computing hardware, such as ion traps and quantum dots. Quantum square root of swap gates and fixed angle rotation gates comprise the first two methodologies. The third and final methodology provides further quantum cost reduction by more efficiently utilizing Hilbert spaces through variable angle rotation gates. The thesis then extends the methodology to realize a robust quantum circuit synthesis tool for single and multi-output quantum logic functions.

  5. Preliminary X-ray crystallographic analysis of the glycosyltransferase from a marine Streptomyces species.

    PubMed

    Gong, Liping; Xiao, Yi; Liu, Qiang; Li, Sumei; Zhang, Changsheng; Liu, Jinsong

    2011-01-01

    ElaGT is a glycosyltransferase from a marine Streptomyces species that is involved in the biosynthesis of elaiophylin. Here, the molecular cloning, protein expression and purification, preliminary crystallization and crystallographic characterization of ElaGT are reported. The rod-shaped crystals belonged to space group P2(1)22, with unit-cell parameters a=66.7, b=131.7, c=224.6?Å, ?=90, ?=90, ?=90°. Data were collected to 2.9?Å resolution. A preliminary molecular-replacement solution implied the presence of two ElaGT molecules in the asymmetric unit. PMID:21206045

  6. Crystallization and preliminary X-ray crystallographic analysis of Sclerotium rolfsii lectin.

    PubMed

    Leonidas, Demetres D; Swamy, Bale M; Bhat, Anuradha G; Inamdar, Shashikala R; Kosmopoulou, Magda N; Chrysina, Evangelia D; Oikonomakos, Nikos G

    2003-02-01

    Sclerotium rolfsii lectin (SRL), from the soil-borne phytopathogenic fungus S. rolfsii, has been crystallized. SRL crystals were grown by the hanging-drop vapour-diffusion method using an MPD-ammonium acetate mixture in Tris-HCl buffer pH 8.5. A complete data set from a single crystal at 100 K was collected to 1.1 A resolution using synchrotron radiation. Preliminary crystallographic analysis showed that the crystals belong to the tetragonal space group P4(2)2(1)2, with unit-cell parameters a = b = 99.81, c = 63.99 A and two molecules per asymmetric unit. PMID:12554954

  7. Space Weather Activities of IONOLAB Group: IONOLAB-TEC

    NASA Astrophysics Data System (ADS)

    Arikan, F.; Sezen, U.; Arikan, O.; Ugurlu, O.; Nayir, H.

    2009-04-01

    Space Weather (SW) is the concept of changing environmental conditions in outer space and affect Earth and its technological systems. SW is a consequence of the solar activities and the coupling of solar energy on Earth's atmosphere due to the Earth's magnetic field. The monitoring and prediction of SW has utmost importance for HF communication, Satellite communication, navigation and guidance systems, Low Earth Orbit (LEO) satellite systems, Space Craft exit and entry into the atmosphere. Ionosphere is the plasma layer of the atmosphere that is ionized by solar radiation and it is a key player of SW. Ionosphere is a temporally and spatially varying, dispersive, anisotropic and inhomogeneous medium that is characterized primarily by its electron density distribution. IONOLAB is a group of researchers of various disciplines, getting together to handle challenges of the Earth's ionosphere. The team has researchers from Hacettepe University and Bilkent University, Department of Electrical and Electronics Engineering and General Command of Mapping of Turkish Army. One of the most important contributions of IONOLAB group is the automated web-based computation service for Total Electron Content (TEC). TEC corresponds to the line integral of electron density distribution on a given path. TEC can also be expressed as the amount of free electrons within 1 m2 cross-sectional area of the cylinder on the ray path. Global Position System (GPS) provides a cost-effective medium for monitoring of ionosphere using the signals recorded by stationary GPS receivers in estimating TEC. IONOLAB group has developed IONOLAB-TEC for reliable and robust estimates for all latitudes and both calm and disturbed days by using RINEX, IONEX and satellite ephemeris data provided from the IGS centers. IONOLAB-TEC consists of a regularized signal estimation algorithm which combines signals from all GPS satellites for a given instant and a given receiver, for a desired time period or for 24 hours, with 30 s time resolution. IONOLAB-TEC values also include the receiver differential code bias (DCB) for each GPS station estimated uniquely by the IONOLAB-BIAS algorithm. The web based computation program is written in JAVA and it is provided both in Turkish and English at www.ionolab.org. The IONOLAB-TEC computation requires no installation or licensing on the client side. The application has a layered design. Developed components are modular that allows possible changes regarding the estimation method can be easily adapted. Same flexibility is also provided for the data access. Also, presentation of estimation data is architected to support different client types. Currently, the user can login to the IONOLAB-TEC web site and choose the desired location and dates on-line for TEC estimation. The carrier phase leveled TEC estimates of IONOLAB-TEC are provided for the chosen station/s and for the chosen day/s along with two-hourly GIM-TEC estimates of IGS centers. The output is provided in the user designated form either in graphs or an excel data sheet. The IONOLAB-TEC provides robust, reliable, and high resolution TEC estimates and provides a medium for comparison of the GIM-TEC values from the IGS centers.

  8. The determination of some crystallographic parameters of quartz, in the sand dunes of Ouargla, Algeria

    NASA Astrophysics Data System (ADS)

    Beddiaf, Samiha; Chihi, Smail; Leghrieb, Youcef

    2015-06-01

    In this work, the crystallographic phase, degree of crystallinity, crystal system, space group and unit cell parameters of quartz in the Ouargla region (Algeria) sand dunes have been determined using Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD). The mid-infrared absorption spectrum showed the characteristic doublet for ?-quartz at 796 and 779 cm-1. The observed principle diffractions at the d-spacings of 3.7937, 3.3539 and 1.8204 Å confirm the presence of ?-quartz in Ouargla sand. The calculated absorption ratio (degree of crystallinity) of A796 /A779 ? 1.756 indicated that our quartz exhibits a highly crystalline nature. The crystallographic parameters of quartz in Ouargla sand have been determined through analysis of X-ray diffraction data, carried out using the simulation code DICVOL06. These parameters were found as: hexagonal crystal system, space group P3221 (154), unit cell parameters: a = b = 4.9294 Å, c = 5.4093 Å and V = 113.832 Å3.

  9. 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.

  10. Crystallographic textures G. E. LLOYD

    E-print Network

    Cattin, Rodolphe

    modulation of the backscattered electron (BSE) emission signal according to Bragg's Law. It is a simple matter to switch between the two imaging modes. A related effect, electron backscattering, provides only of crystallographic textures in rocks. It has also been realised that the scanning electron microscope (SEM

  11. Crystallographic and Spectroscopic Symmetry Notations.

    ERIC Educational Resources Information Center

    Sharma, B. D.

    1982-01-01

    Compares Schoenflies and Hermann-Mauguin notations of symmetry. Although the former (used by spectroscopists) and latter (used by crystallographers) both describe the same symmetry, there are distinct differences in the manner of description which may lead to confusion in correlating the two notations. (Author/JN)

  12. CPT Groups of Spinor Fields in de Sitter and Anti-de Sitter Spaces

    E-print Network

    V. V. Varlamov

    2015-04-02

    $CPT$ groups for spinor fields in de Sitter and anti-de Sitter spaces are defined in the framework of automorphism groups of Clifford algebras. It is shown that de Sitter spaces with mutually opposite signatures correspond to Clifford algebras with different algebraic structure that induces an essential difference of $CPT$ groups associated with these spaces. $CPT$ groups for charged particles are considered with respect to phase factors on the various spinor spaces related with real subalgebras of the simple Clifford algebra over the complex field (Dirac algebra). It is shown that $CPT$ groups for neutral particles which admit particle-antiparticle interchange and $CPT$ groups for truly neutral particles are described within semisimple Clifford algebras with quaternionic and real division rings, respectively. A difference between bosonic and fermionic $CPT$ groups is discussed.

  13. Crystallographic Data and Model Quality.

    PubMed

    Diederichs, Kay

    2016-01-01

    This article gives a consistent classification of sources of random and systematic errors in crystallographic data, and their influence on the averaged dataset obtained from a diffraction experiment. It discusses the relation between precision and accuracy and the crystallographic indicators used to estimate them, as well as topics like completeness and high-resolution cutoff. These concepts are applied in the context of presenting good practices for data processing with a widely used package, XDS. Recommendations are given for how to minimize the impact of several typical problems, like ice rings and shaded areas. Then, procedures for optimizing the processing parameters are explained. Finally, a simple graphical expression of some basic relations between data error and model error is suggested. PMID:26227042

  14. Working Group 2 Summary:. Space Charge Effects in Bending Systems

    NASA Astrophysics Data System (ADS)

    Bohn, Courtlandt L.; Emma, Paul J.

    2000-12-01

    Participants in Working Group 2 included: Y. Batygin, C. Bohn, B. Carlsten, J. Ellison, P. Emma, Z. Huang, A. Kabel, R. Kishek, R. Li, P. Musumeci, S. Nagaitsev, J. Qiang, M. Reiser, A. Ruggerio, R. Warnock, and M. Zeitlin.

  15. Morse actions of discrete groups on symmetric spaces Michael Kapovich, Bernhard Leeb, Joan Porti

    E-print Network

    Leeb, Bernhard

    Morse actions of discrete groups on symmetric spaces Michael Kapovich, Bernhard Leeb, Joan Porti which emerges from our analysis is that of Morse quasigeodesics in higher rank symmetric spaces, generalizing the Morse property for quasigeodesics in Gromov hyperbolic spaces. It leads to the notion of Morse

  16. Marathons versus Spaced Groups: Skin Conductance and the Effects of Time Distribution on Encounter Group Learning.

    ERIC Educational Resources Information Center

    Loomis, Thomas P.

    1988-01-01

    Randomly assigned 41 students to 2 twice-weekly groups, which met for 3 hours eight times; 2 marathons, which met continuously for 24 hours; and nontreatment control group. Treatment groups had significant positive changes on 14 of 15 measured personality variables between pre- and post-test, and positive change on all dependent measures between…

  17. 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.”

  18. 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.

  19. Compact Group Actions and Maps into $K(\\pi, 1)$-Spaces

    E-print Network

    May 5, 2003 ... acting effectively and homotopically trivially then G must be abelian. ... effective torus action (Tk, M) is homologically injective. ..... Inn(F). Being a homomorphic image of the finitely generated group 7r1(M), Inn(l') .... M. A. Armstrong, The fundamental group of an orbit space of a discontinuous group, Proc.

  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. 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 2?}, 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, ? = 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.

  2. Purification, crystallization and preliminary crystallographic analysis of human cystathionine ?-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 ?-synthase (CBS) is a pyridoxal-5?-phosphate-dependent hemeprotein, whose catalytic activity is regulated by S-adenosylmethionine. CBS catalyzes the ?-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

  3. Phormidium phycoerythrin forms hexamers in crystals: a crystallographic study.

    PubMed

    Sonani, Ravi Raghav; Sharma, Mahima; Gupta, Gagan Deep; Kumar, Vinay; Madamwar, Datta

    2015-08-01

    The crystallographic analysis of a marine cyanobacterium (Phormidium sp. A09DM) phycoerythrin (PE) that shows distinct sequence features compared with known PE structures from cyanobacteria and red algae is reported. Phormidium PE was crystallized using the sitting-drop vapour-diffusion method with ammonium sulfate as a precipitant. Diffraction data were collected on the protein crystallography beamline at the Indus-2 synchrotron. The crystals diffracted to about 2.1?Å resolution at 100?K. The crystals, with an apparent hexagonal morphology, belonged to space group P1, with unit-cell parameters a = 108.3, b = 108.4?Å, c = 116.6?Å, ? = 78.94, ? = 82.50, ? = 60.34°. The molecular-replacement solution confirmed the presence of 12 ?? monomers in the P1 cell. The Phormidium PE elutes as an (??)3 trimer of ?? monomers from a molecular-sieve column and exists as [(??)3]2 hexamers in the crystal lattice. Unlike red algal PE proteins, the hexamers of Phormidium PE do not form higher-order structures in the crystals. The existence of only one characteristic visual absorption band at 564?nm suggests the presence of phycoerythrobilin chromophores, and the absence of any other types of bilins, in the Phormidium PE assembly. PMID:26249689

  4. MCMC-Particle-based group tracking of space objects within Bayesian framework

    NASA Astrophysics Data System (ADS)

    Huang, Jian; Hu, Weidong

    2014-01-01

    With the intense increase in space objects, especially space debris, it is necessary to efficiently track and catalog the extensive dense clusters of space objects. As the main instrument for low earth orbit (LEO) space surveillance, ground-based radar system is usually limited by its resolution while tracking small space debris with high density. Thus, the obtained measurement information could have been seriously missed, which makes the traditional tracking method inefficient. To address this issue, we conceived the concept of group tracking. For group tracking, the overall tendency of the group objects is expected to be revealed, and the trajectories of individual objects are simultaneously reconstructed explicitly. According to model the interaction between the group center and individual trajectories using the Markov random field (MRF) within Bayesian framework, the objects' number and individual trajectory can be estimated more accurately in the condition of high miss alarm probability. The Markov chain Monte Carlo (MCMC)-Particle algorithm was utilized for solving the Bayesian integral problem. Furthermore, we introduced the mechanism for describing the behaviors of groups merging and splitting, which can expand the single group tracking algorithm to track variable multiple groups. Finally, simulation of the group tracking of space objects was carried out to validate the efficiency of the proposed method.

  5. Unitary Space-Time Constellations Based on Finite Reflection Group Codes

    E-print Network

    Nevins, Monica

    1 Unitary Space-Time Constellations Based on Finite Reflection Group Codes Terasan Niyomsataya, Ali diversity unitary space-time constellations for two transmitter antennas. Our proposed constellations unitary constellation designs in the literature. I. INTRODUCTION Consider a multiple-antenna system with M

  6. Representations of the Canonical group, (the semi-direct product of the Unitary and Weyl-Heisenberg groups), acting as a dynamical group on noncommuting extended phase space

    E-print Network

    Stephen G. Low

    2002-05-01

    The unitary irreducible representations of the covering group of the Poincare group P define the framework for much of particle physics on the physical Minkowski space P/L, where L is the Lorentz group. While extraordinarily successful, it does not provide a large enough group of symmetries to encompass observed particles with a SU(3) classification. Born proposed the reciprocity principle that states physics must be invariant under the reciprocity transform that is heuristically {t,e,q,p}->{t,e,p,-q} where {t,e,q,p} are the time, energy, position, and momentum degrees of freedom. This implies that there is reciprocally conjugate relativity principle such that the rates of change of momentum must be bounded by b, where b is a universal constant. The appropriate group of dynamical symmetries that embodies this is the Canonical group C(1,3) = U(1,3) *s H(1,3) and in this theory the non-commuting space Q= C(1,3)/ SU(1,3) is the physical quantum space endowed with a metric that is the second Casimir invariant of the Canonical group, T^2 + E^2 - Q^2/c^2-P^2/b^2 +(2h I/bc)(Y/bc -2) where {T,E,Q,P,I,Y} are the generators of the algebra of Os(1,3). The idea is to study the representations of the Canonical dynamical group using Mackey's theory to determine whether the representations can encompass the spectrum of particle states. The unitary irreducible representations of the Canonical group contain a direct product term that is a representation of U(1,3) that Kalman has studied as a dynamical group for hadrons. The U(1,3) representations contain discrete series that may be decomposed into infinite ladders where the rungs are representations of U(3) (finite dimensional) or C(2) (with degenerate U(1)* SU(2) finite dimensional representations) corresponding to the rest or null frames.

  7. Seitz symbols for crystallographic symmetry operations.

    PubMed

    Glazer, A Michael; Aroyo, Mois I; Authier, André

    2014-05-01

    The aim of this report is to describe the Seitz notation for symmetry operations adopted by the Commission on Crystallographic Nomenclature as the standard convention for Seitz symbolism of the International Union of Crystallography. The established notation follows the existing crystallographic conventions in the descriptions of symmetry operations. PMID:24815978

  8. Preliminary X-ray crystallographic analysis of ?-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 ?-CA, two ?-CAs and a ?-CA. In order to characterize and elucidate the physiological roles of these CAs, X-ray crystallographic structural studies have been initiated on the ?-CA. The ?-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, ? = 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. PMID:22949195

  9. Expanding Trauma through Space and Time: Mapping the Rhetorical Strategies of Trauma Carrier Groups

    ERIC Educational Resources Information Center

    Degloma, Thomas

    2009-01-01

    In this article, I detail two rhetorical strategies that trauma carrier groups--including social movement organizations, professional mental health associations, and patient advocacy groups--use to expand the relevance of trauma and Post-Traumatic Stress Disorder (PTSD) through space and time: the social transmission of trauma and the social…

  10. 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 ?-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, ? = 117.36° and a = 166.97, b = 131.25, c = 189.39 Å, ? = 113.81°, respectively. The asymmetric unit contains four and eight molecules, respectively, with fourfold non-crystallographic symmetry.

  11. Magnetic and crystallographic structures in UTX intermetallic compounds

    SciTech Connect

    Robinson, R.A.; Lawson, A.C.; Sechovsky, V.; Havela, L.; Kergadallan, Y.; Nakotte, H.; de Boer, F.R.

    1993-08-01

    Uranium, along with other actinides and lanthanides, forms a large group of ternary intermetallic compounds of stoichiometry UTX (T = transition metal, X = p-electron metal). These compounds are formed in several structure types and the occurrence and stability of particular structures with respect to the transition metal content suggests reasonable systematics. The authors have also investigated the magnetic structures of selected UTX compounds and it is revealing to relate the crystallographic and magnetic structures, because of the relationship between the magnetic symmetry and that of the U-atom environment produced by the 5f-ligand hybridization, and the consequent anisotropic exchange. Those of ZrNiAl structure type are collinear, with moments along the hexagonal c-axis. In the orthorhombic NiSiTi structure type, the moments are confined to the b- c plane (perpendicular to the uranium chains) and the structures are often incommensurate. In the hexagonal CaIn{sub 2} (or GaGeLi) structure type, the magnetic structures form in an orthorhombic cell, and at least in the disordered centric group, again the moments lie perpendicular to the nearest-neighbor uranium spacing. This work presents a phenomenology of trends in UTX ternary compounds. It is shown that there is an apparent strong hybridization parallel to nearest neighbor U-U directions, with ferromagnetic coupling in the same directions. There may be a systematic relationship between the hybridization anisotropy and the magnetic anisotropy, in which the quantization axes are the same and the moments point along directions of relatively weak hybridization.

  12. A Hilbert Space Operator Representation of Abelian Po-Groups of Bilinear Forms

    NASA Astrophysics Data System (ADS)

    Janda, Ji?í; Paseka, Jan

    2015-12-01

    The existence of a non-trivial singular positive bilinear form Simon (J. Funct. Analysis 28, 377-385 (1978)) yields that on an infinite-dimensional complex Hilbert space {{H}} the set of bilinear forms {{F}}({H}) is richer than the set of linear operators {{V}}({H}). We show that there exists an structure preserving embedding of partially ordered groups from the abelian po-group {{S}}D({H}) of symmetric bilinear forms with a fixed domain D on a Hilbert space {{H}} into the po-group of linear symmetric operators on a dense linear subspace of an infinite dimensional complex Hilbert space l 2( M). Moreover, if we restrict ourselves to the positive parts of the above mentioned po-groups, we can embed positive bilinear forms into corresponding positive linear operators.

  13. 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.

  14. 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.

  15. Structure of ?-Bi 2O 3 from density functional theory: A systematic crystallographic analysis

    NASA Astrophysics Data System (ADS)

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

    2009-05-01

    A systematic crystallographic analysis of the <110> and <111> vacancy-ordered structure of cubic ?-Bi 2O 3 obtained from electronic-structure calculations is presented. The ordering of vacancies leads to a doubling of the unit-cell that results in a 2×2×2 fluorite super-structure, with an associated reduction in its space group symmetry from Fm3¯m to Fm3¯. 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.

  16. 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, ? = 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.

  17. Purification, identification and preliminary crystallographic studies of a 2S albumin seed protein from Lens culinaris

    SciTech Connect

    Gupta, Pankaj; Gaur, Vineet; Salunke, Dinakar M.

    2008-08-01

    A 2S albumin from L. culinaris was purified and crystallized and preliminary crystallographic studies were carried out. Lens culinaris (lentil) is a widely consumed high-protein-content leguminous crop. A 2S albumin protein (26.5 kDa) has been identified using NH{sub 2}-terminal sequencing from a 90% ammonium sulfate saturation fraction of total L. culinaris seed protein extract. The NH{sub 2}-terminal sequence shows very high homology to PA2, an allergy-related protein from Pisum sativum. The 2S albumin protein was purified using a combination of size-exclusion and ion-exchange chromatography. Crystals of the 2S seed albumin obtained using the hanging-drop vapour-diffusion method diffracted to 2.5 Å resolution and were indexed in space group P4{sub 1} (or P4{sub 3}), with unit-cell parameters a = b = 78.6, c = 135.2 Å.

  18. 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.

  19. 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&D facilities planning for the U.S., and these are discussed in Section 4 of this volume.

  20. 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).

  1. Parametric Realization of the Lorentz Transformation Group in Pseudo-Euclidean Spaces

    E-print Network

    Abraham A. Ungar

    2015-05-09

    The Lorentz transformation group $SO(m,n)$ is a group of Lorentz transformations of order $(m,n)$, that is, a group of special linear transformations in a pseudo-Euclidean space of signature $(m,n)$ that leave the pseudo-Euclidean inner product invariant. A parametrization of $SO(m,n)$ is presented, giving rise to the composition law of Lorentz transformations of order $(m,n)$ in terms of parameter composition. The parameter composition, in turn, gives rise to a novel group-like structure called a bi-gyrogroup. Bi-gyrogroups form a natural generalization of gyrogroups where the latter form a natural generalization of groups. Like the abstract gyrogroup, the abstract bi-gyrogroup can play a universal computational role which extends far beyond the domain of pseudo-Euclidean spaces.

  2. A simple assay to study social behavior in Drosophila: measurement of social space within a group.

    PubMed

    Simon, A F; Chou, M-T; Salazar, E D; Nicholson, T; Saini, N; Metchev, S; Krantz, D E

    2012-03-01

    We have established a new simple behavioral paradigm in Drosophila melanogaster to determine how genes and the environment influence the behavior of flies within a social group. Specifically, we measure social space as the distance between two flies. The majority of Canton-s flies, regardless of their gender, are within two body lengths from each other. Their social experience affects this behavior, with social isolation reducing and mating enhancing social space respectively, in both males and females. Unlike several other social behaviors in the fly, including the formation of social groups themselves (a well-described behavior), social space does not require the perception of the previously identified aggregation pheromone cis-vaccenyl acetate. Conversely, performance of the assay in darkness or mutations in the eye pigmentation gene white increased social space. Our results establish a new assay for the genetic dissection of a fundamental mode of social interaction. PMID:22010812

  3. Perfect fluid space-times admitting a 3-dimensional conformal group acting on null orbits

    E-print Network

    A. M. Sintes; J. Carot

    2000-05-16

    Space-times admitting a 3-dimensional Lie group of conformal motions $C_3$ acting on null orbits are studied. Coordinate expressions for the metric and the conformal Killing vectors (CKV) are then provided (irrespectively of the matter content) and all possible perfect fluid solutions are found, although none of them verifies the weak and dominant energy conditions over the whole space-time manifold.

  4. 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 as well as performing major probabilistic assessments used to support flight rationale and help establish program requirements. During 2008, the Analysis Group performed more than 70 assessments. Although all these assessments were important, some were instrumental in the decisionmaking processes for the Shuttle and Constellation Programs. Two of the more significant tasks were the Space Transportation System (STS)-122 Low Level Cutoff PRA for the SSP and the Orion Pad Abort One (PA-1) PRA for the CxP. These two activities, along with the numerous other tasks the Analysis Group performed in 2008, are summarized in this report. This report also highlights several ongoing and upcoming efforts to provide crucial statistical and probabilistic assessments, such as the Extravehicular Activity (EVA) PRA for the Hubble Space Telescope service mission and the first fully integrated PRAs for the CxP's Lunar Sortie and ISS missions.

  5. Groups of generalized flux transformations in the space of generalized connections

    E-print Network

    J. M. Velhinho

    2009-01-05

    We present a group of transformations in the space of generalized connections that contains the set of transformations generated by the flux variables of loop quantum gravity. This group is labelled by certain SU(2)-valued functions on the bundle of directions in the spatial manifold. A further generalization is obtained by considering functions that depend on germs of analytic curves, rather than just on directions.

  6. The Determination of the Orbit Spaces of Compact Coregular Linear Groups

    E-print Network

    Vittorino Talamini

    2015-03-26

    Some aspects of phase transitions can be more conveniently studied in the orbit space of the action of the symmetry group. After a brief review of the fundamental ideas of this approach, I shall concentrate on the mathematical aspect and more exactly on the determination of the equations defining the orbit space and its strata. I shall deal only with compact coregular linear groups. The method exposed has been worked out together with prof. G. Sartori and it is based on the solution of a matrix differential equation. Such equation is easily solved if an integrity basis of the group is known. If the integrity basis is unknown one may determine anyway for which degrees of the basic invariants there are solutions to the equation, and in all these cases also find out the explicit form of the solutions. The solutions determine completely the stratification of the orbit spaces. Such calculations have been carried out for 2, 3 and 4-dimensonal orbit spaces. The method is of general validity but the complexity of the calculations rises tremendously with the dimension $q$ of the orbit space. Some induction rules have been found as well. They allow to determine easily most of the solutions for the $(q+1)$-dimensional case once the solutions for the $q$-dimensional case are known. The method exposed is interesting because it allows to determine the orbit spaces without using any specific knowledge of group structure and integrity basis and evidences a certain hidden and yet unknown link with group theory and invariant theory.

  7. 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.

  8. 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.

  9. Finite group theory and Connectedness of moduli spaces of Riemann Surface covers

    E-print Network

    Fried, Michael

    of P1 , we could write it by hand. It isn't. Further, why deal one cover at-a-time? Consider all coversFinite group theory and Connectedness of moduli spaces of Riemann Surface covers Mike Fried, UCI be the universal exponent p central extension of Gk: · Gk+1 Gk factors through k.

  10. On the Construction of Space-time Hamiltonian Constellations from Group Codes

    E-print Network

    Nevins, Monica

    On the Construction of Space-time Hamiltonian Constellations from Group Codes Terasan Niyomsataya, Canada K1N 6N5 mnevins@uottawa.ca Abstract-- Full diversity signal constellations for any numbers in this paper. The diversity product of a 2×2 Hamiltonian constellation equals one half of the Euclidean

  11. 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...

  12. 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.

  13. Kepler problem in deformed (quantum) four-dimensional space in non relativistic limit with Galilei group of motion

    E-print Network

    A. N. Leznov

    2007-08-04

    It is shown that Kepler problem in deformed (quantum) four-dimensional space in non relativistic limit is integrable in quadratures. In non relativistic limit group of motion of quantum space coincide with Galilei one.

  14. 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.

  15. [6] CRYSTALLOGRAPHIC STUDIES ON RIBOSOMES 95 [6] Crystallographic and Image Reconstruction Studies

    E-print Network

    Yonath, Ada E.

    [6] CRYSTALLOGRAPHIC STUDIES ON RIBOSOMES 95 [6] Crystallographic and Image Reconstruction Studies on Ribosomal Particles from Bacterial Sources By A. YONATHand H. G. WITTMANN Introduction Diffraction methods. Because of the enormous size, the instability and flexibility of ribosomes, and the intricate

  16. 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.

  17. 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.

  18. 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 ?E{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.

  19. Phase-space shapes of clusters and rich groups of galaxies

    NASA Astrophysics Data System (ADS)

    Wojtak, Rados?aw

    2013-11-01

    Context. Clusters and groups of galaxies are highly aspherical, with shapes approximated by nearly prolate ellipsoids of revolution. An equally fundamental property is the shape of these objects in velocity space which is the anisotropy of the global velocity dispersion tensor. Although many studies address the problem of the shape in position space, there has been no attempt to measure shapes in velocity space. Aims: Here we make use of kinematical data comprising ~600 nearby clusters and rich groups of galaxies from the Sloan Digital Sky Survey to place constraints on the phase-space shapes of these objects, i.e. their shapes in both position and velocity space. Methods: We show that the line of sight velocity dispersion normalised by a mass-dependent velocity scale correlates with the apparent elongation, with circular (elongated) clusters exhibiting an excessive (decremental) normalised velocity dispersion. This correlation holds for dynamically young or old clusters and, therefore, it originates from projecting their intrinsic phase-space shapes rather than from dynamical evolution. It signifies that clusters are preferentially prolate not only in position space, but also in velocity space. This property allows us to break the degeneracy between oblate and prolate models and thus to deproject the apparent elongations and the line of sight velocity dispersions obtaining constraints on the axial ratios of the ellipsoids approximating cluster shapes in 3D position or velocity space. Results: The distribution of the axial ratios in position space is found to be well approximated by a Gaussian with a mean, ? = 0.66 ± 0.01, and a dispersion, ? = 0.07 ± 0.008. The velocity ellipsoids representing the shapes in velocity space are more spherical, with a mean axial ratio of 0.78 ± 0.03. Conclusions: The mean axial ratio of the velocity ellipsoids points to a highly anisotropic velocity distribution and, therefore, to a strong dependance of the observed velocity dispersions on the angle between the line of sight and the semi-principle axes of the clusters. This finding has important implications for mass measurements based on the line of sight velocity dispersion profiles in individual clusters. For typical axial ratios of the velocity ellipsoids in the analysed cluster sample, systematic errors on the mass estimates inferred from the line of sight velocity dispersions become comparable to statistical uncertainties for galaxy clusters with as few as 40 spectroscopic redshifts.

  20. 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 I?). The results obtained from the BINARY measurements suggest that there is no significant difference of the immersion ice nucleation activity of MCC and fibrous cellulose in supercooled water. Overall, our findings support the view that MCC may be a good proxy for inferring water uptake, wettability and ice nucleating properties of various cellulose materials. In addition, we discuss the ice-nucleating efficiencies of both cellulose samples and plant debris from the AIDA (Aerosol Interaction and Dynamics in the Atmosphere) chamber experiments in comparison to the BINARY results. The influence of the acid processing of cellulose on its ice nucleation propensity may also be discussed to further demonstrate their atmospheric relevancy. Acknowledgement: We acknowledge support by German Research Society (DFG) and Ice Nuclei research UnIT (FOR 1525 INUIT).

  1. Science Requirements Working Group (SRWG) in float zone materials processing in space: A review

    NASA Technical Reports Server (NTRS)

    Fowle, A. A.

    1980-01-01

    A summary and history of the Float Zone Working Group was presented. The functions of this working group are to: provide an informal forum of scientific investigators for the exchange of information and ideas in the approach of the solution of common problems in float zone processing, help plan the research and development necessary to place the float zone process on a firm base of scientific understanding and advanced technological development, establish the science requirements for the AFZES for Spacelab, and seek ways to maximize the advantages of the space environment in the pursuit of these goals.

  2. Methods of space-group determination - a supplement dealing with twinned crystals and metric specialization.

    PubMed

    Flack, Howard D

    2015-10-01

    Tables for the determination of space group for single crystals, twinned crystals and crystals with a specialized metric are presented in the form of a spreadsheet for use on a computer. There are 14 tables, one for each of the Bravais-lattice types. The content of the tables is arranged so that at the intersection of rows, displaying the conditions for reflection, and of columns, displaying the Laue and crystal classes, one finds those space groups compatible with the observed Bravais-lattice type, the conditions for reflection and the Laue and crystal classes. The tables are intended to be of direct use to an experimentalist working with an unknown structure. PMID:26422223

  3. Numerical treatment of the one-group half-space problem with anisotropic scattering

    SciTech Connect

    Alani, M.A.; Ganapol, B.D.

    1994-12-31

    Currently, several reliable computational methods exist for one-group half-space problems, including the F{sub N} method and the Laplace transform inversion technique from which to choose. Previously the Laplace transform method has been shown to provide an efficient method to obtain numerical values for the scalar flux. The method utilizes software designed to evaluate Laplace transform inversions numerically with both mainframe and personal computer computational environments. At present the inversion method allows the routine calculation of fluxes for half-space problems only with isotropic scattering. This calculation requires only the expression for the exiting angular intensity from the half-space. In this paper, we extend the inversion method to include anisotropic scattering.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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

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

    PubMed

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

    2012-10-01

    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 ?-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 (Mg(2+)) wasting, which may lead to symptoms of Mg(2+) 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 P2(1)2(1)2 and I222 (or I2(1)2(1)2(1)) and diffracted X-rays to 2.0 and 3.6?Å resolution, respectively, using synchrotron radiation. PMID:23027747

  10. 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 ?-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

  11. 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.

  12. X-ray crystallographic data for minerals

    USGS Publications Warehouse

    Robie, Richard A.; Bethke, Philip M.; Toulmin, M.S.; Edwards, Jerry L.

    1963-01-01

    X-ray crystallographic data are of particular importance to the mineralogist. Beyond the considerations of structural chemistry they provide. one of the most accurate methods for phase and/or compositional determination and for obtaining _the molar volumes and densities of minerals {Robie and Bethke, 1962).

  13. Toward a standardized structural-functional group connectome in MNI space.

    PubMed

    Horn, Andreas; Blankenburg, Felix

    2016-01-01

    The analysis of the structural architecture of the human brain in terms of connectivity between its subregions has provided profound insights into its underlying functional organization and has coined the concept of the "connectome", a structural description of the elements forming the human brain and the connections among them. Here, as a proof of concept, we introduce a novel group connectome in standard space based on a large sample of 169 subjects from the Enhanced Nathan Kline Institute-Rockland Sample (eNKI-RS). Whole brain structural connectomes of each subject were estimated with a global tracking approach, and the resulting fiber tracts were warped into standard stereotactic (MNI) space using DARTEL. Employing this group connectome, the results of published tracking studies (i.e., the JHU white matter and Oxford thalamic connectivity atlas) could be largely reproduced directly within MNI space. In a second analysis, a study that examined structural connectivity between regions of a functional network, namely the default mode network, was reproduced. Voxel-wise structural centrality was then calculated and compared to others' findings. Furthermore, including additional resting-state fMRI data from the same subjects, structural and functional connectivity matrices between approximately forty thousand nodes of the brain were calculated. This was done to estimate structure-function agreement indices of voxel-wise whole brain connectivity. Taken together, the combination of a novel whole brain fiber tracking approach and an advanced normalization method led to a group connectome that allowed (at least heuristically) performing fiber tracking directly within MNI space. Such an approach may be used for various purposes like the analysis of structural connectivity and modeling experiments that aim at studying the structure-function relationship of the human connectome. Moreover, it may even represent a first step toward a standard DTI template of the human brain in stereotactic space. The standardized group connectome might thus be a promising new resource to better understand and further analyze the anatomical architecture of the human brain on a population level. PMID:26327244

  14. PLANE SYMMETRY GROUPS MAXWELL LEVINE

    E-print Network

    May, J. Peter

    known as pla- nar crystallographic groups or wallpaper groups. The seventeen unique plane symmetry, the work of the artist M.C. Escher, and of course wallpaper. We shall discuss the fundamental components

  15. Expression, purification, crystallization and preliminary crystallographic analysis of SpaA, a major pilin from Corynebacterium diphtheriae

    PubMed Central

    Kang, Hae Joo; Paterson, Neil G.; Baker, Edward N.

    2009-01-01

    Bacterial pili are cell-surface organelles that are critically involved in adhesion to host cells, leading to the colonization of host tissues and the establishment of infections. Whereas the pili of Gram-negative bacteria have been extensively studied, those of Gram-positive bacteria came to light only recently after the discovery and characterization of Corynebacterium diphtheriae pili. These newly discovered pili are formed by the covalent polymerization of pilin subunits catalyzed by sortase enzymes, making them fundamentally different from the noncovalent pilin assemblies of Gram-negative bacteria. Here, the expression, crystallization and preliminary crystallographic analysis of SpaA, which forms the shaft of one of the three types of pili expressed by C. diphtheriae, are reported. SpaA53–486 crystals diffracted to 1.6?Å resolution and belonged to space group P212121, with unit-cell parameters a = 34.9, b = 64.1, c = 198.7?Å, ? = ? = ? = 90°. PMID:19652344

  16. 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

  17. Crystallographic and magnetic properties of Pb2-xBixIr2O7-? (0 ? x ? 2)

    NASA Astrophysics Data System (ADS)

    Retuerto, M.; Sarkar, T.; Li, M.-R.; Ignatov, A.; Croft, M.; Hodges, J. P.; Thao Tran, T.; Shiv Halasyamani, P.; Greenblatt, M.

    2014-12-01

    The title series of compounds have been synthesized by solid state reaction and characterized by x-ray diffraction (PXD), neutron powder diffraction (PND), second harmonic generation (SHG), x-ray absorption spectroscopy (XAS) and magnetization measurements. The crystal structures have been refined from PND data in the centrosymmetric space group Fd\\bar{3}m with pyrochlore structure. No sign of a break of the centrosymmetry has been observed by SHG and no change of the structure to a polar space group in any component of the series, as it was previously reported for Pb2Ir2O7-? with non-centrosymmetric F\\bar{4}3m space group. We have determined by PND that the oxidation state of Ir is slightly decreasing from 5+-to-4+ in the Pb-rich to almost 4+ in the Bi-rich samples. This evolution is confirmed by XAS and also it explains the progression of the crystallographic parameters. All the samples are paramagnetic in the temperature range measured and the magnitude of the effective magnetic moment is enhanced with Bi content, correlated with the enhancement of Ir4+ compared to Ir5+; suggesting Ir5+ to be present in a trigonal antiprism crystal field splitting and therefore Ir4+ as the only magnetic cation.

  18. 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.

  19. Operator evolution in the three-body space via the similarity renormalization group

    NASA Astrophysics Data System (ADS)

    Schuster, Micah; Quaglioni, Sofia; Johnson, Calvin; Jurgenson, Eric; Navratil, Petr

    2014-03-01

    Performing quantitative calculations of nuclear observables in terms of nucleons interacting through two- and three-nucleon forces is a guiding principle of ab initio nuclear theory. Computationally, this is complicated by the large model spaces needed to reach convergence in many-body approaches, such as the no-core shell model (NCSM). In recent years, the similarity renormalization group (SRG) has provided a powerful tool to soften interactions for ab initio structure calculations, thus leading to convergence within smaller model spaces. SRG has been very successful when applied to the Hamiltonian of the nuclear system. However, when computing observables other than spectra, one must evolve the relevant operators using the same transformation that was applied to the Hamiltonian. Here we compute the root mean square (RMS) radius of 3H to show that evolving the \\rcirc2 operator in the three-body space, thus including two- and three-body SRG induced terms, will yield an exactly unitary transformation. We then extend our calculations to 4He and compute the RMS radius and total strength of the dipole transition using operators evolved in the three-body space. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Support came from U.S. DOE/SC/NP (work proposal SCW1158), IMRR: LLNL-ABS-647982.

  20. Quantum scalar fields in de Sitter space from the nonperturbative renormalization group

    E-print Network

    Maxime Guilleux; Julien Serreau

    2015-09-29

    We investigate scalar field theories in de Sitter space by means of nonperturbative renormalization group techniques. We compute the functional flow equation for the effective potential of O(N) theories in the local potential approximation and we study the onset of curvature-induced effects as quantum fluctuations are progressively integrated out from subhorizon to superhorizon scales. This results in a dimensional reduction of the original action to an effective zero-dimensional Euclidean theory. We show that the latter is equivalent both to the late-time equilibrium state of the stochastic approach of Starobinsky and Yokoyama and to the effective theory for the zero mode on Euclidean de Sitter space. We investigate the immediate consequences of this dimensional reduction: symmetry restoration and dynamical mass generation.

  1. Quantum scalar fields in de Sitter space from the nonperturbative renormalization group

    NASA Astrophysics Data System (ADS)

    Guilleux, Maxime; Serreau, Julien

    2015-10-01

    We investigate scalar field theories in de Sitter space by means of nonperturbative renormalization group techniques. We compute the functional flow equation for the effective potential of O (N ) theories in the local potential approximation and we study the onset of curvature-induced effects as quantum fluctuations are progressively integrated out from subhorizon to superhorizon scales. This results in a dimensional reduction of the original action to an effective zero-dimensional Euclidean theory. We show that the latter is equivalent both to the late-time equilibrium state of the stochastic approach of Starobinsky and Yokoyama and to the effective theory for the zero mode on Euclidean de Sitter space. We investigate the immediate consequences of this dimensional reduction: symmetry restoration and dynamical mass generation.

  2. 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.

  3. 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.

  4. 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.

  5. Hubble Space Telescope Images of Stephan's Quintet: Star Cluster Formation in a Compact Group Environment

    E-print Network

    S. C. Gallagher; J. C. Charlton; S. D. Hunsberger; D. Zaritsky; B. C. Whitmore

    2001-03-31

    Analysis of Hubble Space Telescope/Wide Field Planetary Camera 2 images of Stephan's Quintet, Hickson Compact Group 92, yielded 115 candidate star clusters (with V-I < 1.5). Unlike in merger remants, the cluster candidates in Stephan's Quintet are not clustered in the inner regions of the galaxies; they are spread over the debris and surrounding area. Specifically, these sources are located in the long sweeping tail and spiral arms of NGC 7319, in the tidal debris of NGC 7318B/A, and in the intragroup starburst region north of these galaxies. Analysis of the colors of the clusters indicates several distinct epochs of star formation that appear to trace the complex history of dynamical interactions in this compact group.

  6. Renormalization Group and Decoupling in Curved Space: II. The Standard Model and Beyond

    E-print Network

    Eduard V. Gorbar; Ilya L. Shapiro

    2003-03-14

    We continue the study of the renormalization group and decoupling of massive fields in curved space, started in the previous article and analyse the higher derivative sector of the vacuum metric-dependent action of the Standard Model. The QCD sector at low-energies is described in terms of the composite effective fields. For fermions and scalars the massless limit shows perfect correspondence with the conformal anomaly, but similar limit in a massive vector case requires an extra compensating scalar. In all three cases the decoupling goes smoothly and monotonic. A particularly interesting case is the renormalization group flow in the theory with broken supersymmetry, where the sign of one of the beta-functions changes on the way from the UV to IR.

  7. Two stereoisomeric 3(I),2(II)-anhydro-alpha-cyclodextrins: a molecular dynamics and crystallographic study.

    PubMed

    Immel, S; Fujita, K; Fukudome, M; Bolte, M

    2001-12-01

    Regioselective epoxide ring opening of 2(I),3(I)-(2(I)S)-anhydro-alpha-cyclodextrin (1) through intramolecular attack of hydroxyl groups of neighboring glucose rings occurs in diequatorial fashion to yield 3(I),2(II)-anhydro-alpha-cyclodextrin (3) with a rigid glucopyranose-dioxane-glucopyranose tricyclic ring system, the usual diaxial opening and the gluco/altro-configured stereoisomer 2 cannot be detected. Molecular dynamic simulations in water were used to analyze the conformations of 1-3 and the stereochemical implications of this reaction. Due to the contracted 2,3-OH side of the torus, 3 features an inverted conicity compared to the parent alpha-cyclodextrin. A crystallographic study on the bis-3.3 n-PrOH nonahydrate not only displays little variations between the solid-state and solution geometries of 3, but also provides a molecular picture of a unique inclusion complex in which three n-propanol molecules are distributed in the cavity of a dimeric unit of 3 (monoclinic, space group P2(1), a=14.257(1), b=22.623(2), c=16.644(1) A, beta=104.82(1) degrees, all 19,278 reflections with I>2 sigma(I) yield R(F)=0.1017). PMID:11728398

  8. 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

  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. Topological Entropy and Renormalization Group flow in 3-dimensional spherical spaces

    E-print Network

    M. Asorey; C. G. Beneventano; I. Cavero-Peláez; D. D'Ascanio; E. M. Santangelo

    2015-01-17

    We analyze the renormalization group (RG) flow of the temperature independent term of the entropy in the high temperature limit \\beta/aentropy S_hol decreases monotonically when the RG scale flows to the infrared. At the conformal fixed points the values of the holonomy entropy do coincide with the genuine topological entropies recently introduced. The monotonic behavior of the RG flow leads to an inequality between the topological entropies of the conformal field theories connected by such flow, i.e. S_top^UV > S_top^IR. From a 3-dimensional viewpoint the same term arises in the 3-dimensional Euclidean effective action and has the same monotonic behavior under the RG group flow. We conjecture that such monotonic behavior is generic, which would give rise to a 3-dimensional generalization of the c-theorem, along the lines of the 2-dimensional c-theorem and the 4-dimensional a-theorem. The conjecture is related to recent formulations of the F-theorem. In particular, the holonomy entropy on lens spaces is directly related to the topological R\\'enyi entanglement entropy on disks of 2-dimensional flat spaces.

  11. 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.

  12. Real-space renormalization group method for quantum 1/2 spins on the pyrochlore lattice.

    PubMed

    Garcia-Adeva, Angel J

    2014-04-01

    A simple phenomenological real-space renormalization group method for quantum Heisenberg spins with nearest and next nearest neighbour interactions on a pyrochlore lattice is presented. Assuming a scaling law for the order parameter of two clusters of different sizes, a set of coupled equations that gives the fixed points of the renormalization group transformation and, thus, the critical temperatures and ordered phases of the system is found. The particular case of spins 1/2 is studied in detail. Furthermore, to simplify the mathematical details, from all the possible phases arising from the renormalization group transformation, only those phases in which the magnetic lattice is commensurate with a subdivision of the crystal lattice into four interlocked face-centred cubic sublattices are considered. These correspond to a quantum spin liquid, ferromagnetic order, or non-collinear order in which the total magnetic moment of a tetrahedral unit is zero. The corresponding phase diagram is constructed and the differences with respect to the classical model are analysed. It is found that this method reproduces fairly well the phase diagram of the pyrochlore lattice under the aforementioned constraints. PMID:24625859

  13. Exploring for 3D photonic bandgap structures in the 11 f.c.c. space groups.

    PubMed

    Maldovan, Martin; Ullal, Chaitanya K; Carter, W Craig; Thomas, Edwin L

    2003-10-01

    The promise of photonic crystals and their potential applications has attracted considerable attention towards the establishment of periodic dielectric structures that in addition to possessing robust complete bandgaps, can be easily fabricated with current techniques. A number of theoretical structures have been proposed. To date, the best complete photonic bandgap structure is that of diamond networks having Fd3m symmetry (2-3 gap). The only other known complete bandgap in a face-centred-cubic (f.c.c.) lattice structure is that of air spheres in a dielectric matrix (8-9 gap; the so called 'inverse-opal' structure). Importantly, there is no systematic approach to discovering champion photonic crystal structures. Here we propose a level-set approach based on crystallography to systematically examine for photonic bandgap structures and illustrate this approach by applying it to the 11 f.c.c. groups. This approach gives us an insight into the effects of symmetry and connectivity. We classify the F-space groups into four fundamental geometries on the basis of the connectivity of high-symmetry Wyckoff sites. Three of the fundamental geometries studied display complete bandgaps--including two: the F-RD structure with Fm3m symmetry and a group 216 structure with F43m symmetry that have not been reported previously. By using this systematic approach we were able to open gaps between the 2-3, 5-6 and 8-9 bands in the f.c.c. systems. PMID:12970758

  14. Application of the renormalization group to the calculation of the vacuum decay rate in flat and curved space-time

    SciTech Connect

    Metaxas, Dimitrios

    2007-02-15

    I show that an application of renormalization group arguments may lead to significant corrections to the vacuum decay rate for phase transitions in flat and curved space-time. It can also give some information regarding its dependence on the parameters of the theory, including the cosmological constant in the case of decay in curved space-time.

  15. Velocity space diffusion and nongyrotropy of pickup water group ions at comet Grigg-Skjellerup

    NASA Technical Reports Server (NTRS)

    Coates, A. J.; Johnstone, A. D.; Wilken, B.; Neubauer, Fritz M.

    1993-01-01

    The diffusion of water group cometary ions in velocity space at comet Grigg-Skjellerup was measured during the Giotto spacecraft encounter. The evolution of the collapsed pitch angle and energy distributions during the inbound and outbound passes shows that the timescale for energy diffusion may be similar to that for pitch angle diffusion. Fully isotropic pitch angle distributions were never seen. Also the bulk parameters of the three-dimensional distributions are examined. Transformation of these parameters into a field-aligned solar wind frame allows us to test the gyrotropy of the distributions. These observations imply that there were deviations from gyrotropy throughout the encounter becoming most important near to closest approach.

  16. 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.

  17. Revisiting numerical real-space renormalization group for quantum lattice systems

    E-print Network

    Li-Xiang Cen

    2015-10-04

    Although substantial progress has been achieved in solving quantum impurity problems, the numerical renormalization group (NRG) method generally performs poorly when applied to quantum lattice systems in a real-space blocking form. The approach was thought to be unpromising for most lattice systems owing to its flaw in dealing with the boundaries of the block. Here the discovery of intrinsic prescriptions to cure interblock interactions is reported which clears up the boundary obstacle and is expected to reopen the application of NRG to quantum lattice systems. While the resulting RG transformation turns out to be strict in the thermodynamic limit, benchmark tests of the algorithm on a one-dimensional Heisenberg antiferromagnet and a two-dimensional tight-binding model demonstrate its numerical efficiency in resolving low-energy spectra for the lattice systems.

  18. Renormalization Group and Decoupling in Curved Space: III. The Case of Spontaneous Symmetry Breaking

    E-print Network

    Eduard V. Gorbar; Ilya L. Shapiro

    2003-11-15

    We continue investigation of the renormalization group and decoupling of the quantized massive fields in curved space. In the present work we analyze a theory, where fields gain their masses due to the Spontaneous Symmetry Breaking (SSB), that is the case providing a remarkable exception from the Appelquist-Carazzone theorem in the matter fields sector. In the vacuum sector, already at the classical level, the theory with SSB includes, in the general case an infinite number of the non-local terms in the induced vacuum action. Despite this surprising property, we show that the theory is renormalizable and moreover the low-energy decoupling in the higher-derivative gravitational sector performs similar to the AC theorem.

  19. The homology of symmetric groups and the algebra of covering spaces Andre Joyal (speaker) and Terrence Bisson

    E-print Network

    Howlett, Robert Brian

    The homology of symmetric groups and the algebra of covering spaces Andr´e Joyal (speaker compare the direct sum HS of the homology of the symmetric groups with the direct sum RS. The purpose of our talk is to produce a similar picture for the direct sum HS of the homology of the symmetric

  20. Lost in Transmission: Using Study Groups to Provide Space for Creativity and Reflexivity in an Instrumentalist University Environment

    ERIC Educational Resources Information Center

    Pearce, Jane; Crouch, Christopher

    2010-01-01

    Since independent study groups can be important in providing spaces for students in creative disciplines to develop a critically reflexive approach to their creative practice, tutors in an Australian university introduced independent group learning to students studying in creative disciplines. However, student responses to the experience of…

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

    SciTech Connect

    Steinacker, H

    1997-05-23

    Quantum groups in general and the quantum Anti-de Sitter group U{sub q}(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 {ge} 1, {open_quotes}naive{close_quotes} representations are unitarizable only after factoring out a subspace of {open_quotes}pure gauges{close_quotes}, 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 U{sub q}(g), which plays the role of a BRST operator in the case of U{sub q}(so(2,3)) at roots of unity, for any spin {ge} 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 {open_quotes}truncated{close_quotes} tensor product as well as many-particle representations.

  2. 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.

  3. 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.

  4. Fractal space-times under the microscope: A Renormalization Group view on Monte Carlo data

    E-print Network

    Martin Reuter; Frank Saueressig

    2011-10-24

    The emergence of fractal features in the microscopic structure of space-time is a common theme in many approaches to quantum gravity. In this work we carry out a detailed renormalization group study of the spectral dimension $d_s$ and walk dimension $d_w$ associated with the effective space-times of asymptotically safe Quantum Einstein Gravity (QEG). We discover three scaling regimes where these generalized dimensions are approximately constant for an extended range of length scales: a classical regime where $d_s = d, d_w = 2$, a semi-classical regime where $d_s = 2d/(2+d), d_w = 2+d$, and the UV-fixed point regime where $d_s = d/2, d_w = 4$. On the length scales covered by three-dimensional Monte Carlo simulations, the resulting spectral dimension is shown to be in very good agreement with the data. This comparison also provides a natural explanation for the apparent puzzle between the short distance behavior of the spectral dimension reported from Causal Dynamical Triangulations (CDT), Euclidean Dynamical Triangulations (EDT), and Asymptotic Safety.

  5. On the Reflection Type Decomposition of the Adjoint Reduced Phase Space of a Compact Semisimple Lie group

    E-print Network

    Martin Hofmann; Gerd Rudolph; Matthias Schmidt

    2013-02-25

    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.

  6. 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.

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

    SciTech Connect

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

    2013-08-15

    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.

  8. 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

  9. Hubble Space Telescope Snapshot Search for Planetary Nebulae in Globular Clusters of the Local Group

    NASA Astrophysics Data System (ADS)

    Bond, Howard E.

    2015-04-01

    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. Based on observations with the NASA/ESA Hubble Space Telescope obtained at the Space Telescope Science Institute, and from the data archive at STScI, which are operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS5-26555.

  10. 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, ? = 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.

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

    PubMed Central

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

    2014-01-01

    Cystathionine ?-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

  12. Purification, crystallization and preliminary crystallographic analysis of the full-length cystathionine ?-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 ?-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

  13. Crystallization and preliminary crystallographic study of carnosinase CN2 from mice

    SciTech Connect

    Yamashita, Tetsuo; Unno, Hideaki; Ujita, Sayuri; Otani, Hiroto; Okumura, Nobuaki; Hashida-Okumura, Akiko; Nagai, Katsuya; Kusunoki, Masami

    2006-10-01

    Mouse carnosinase was crystallized in complex with Zn{sup 2+} or Mn{sup 2+} and the complexes are undergoing structure determination by the MAD method. Mammalian tissues contain several histidine-containing dipeptides, of which l-carnosine is the best characterized and is found in various tissues including the brain and skeletal muscles. However, the mechanism for its biosynthesis and degradation have not yet been fully elucidated. Crystallographic study of carnosinase CN2 from mouse has been undertaken in order to understand its enzymatic mechanism from a structural viewpoint. CN2 was crystallized by the hanging-drop vapour-diffusion technique using PEG 3350 as a precipitant. Crystals were obtained in complex with either Mn{sup 2+} or Zn{sup 2+}. Both crystals of CN2 belong to the monoclinic space group P2{sub 1} and have almost identical unit-cell parameters (a = 54.41, b = 199.77, c = 55.49 Å, ? = 118.52° for the Zn{sup 2+} complex crystals). Diffraction data were collected to 1.7 and 2.3 Å for Zn{sup 2+} and Mn{sup 2+} complex crystals, respectively, using synchrotron radiation. Structure determination is ongoing using the multiple-wavelength anomalous diffraction (MAD) method.

  14. Crystallization, diffraction data collection and preliminary crystallographic analysis of DING protein from Pseudomonas fluorescens

    SciTech Connect

    Moniot, Sebastien; Elias, Mikael; Kim, Donghyo; Scott, Ken; Chabriere, Eric

    2007-07-01

    Crystallization of DING protein from P. fluorescens is reported. A complete data set was collected to 1.43 Å resolution. PfluDING is a phosphate-binding protein expressed in Pseudomonas fluorescens. This protein is clearly distinct from the bacterial ABC transporter soluble phosphate-binding protein PstS and is more homologous to eukaryotic DING proteins. Interestingly, bacterial DING proteins have only been detected in certain Pseudomonas species. Although DING proteins seem to be ubiquitous in eukaryotes, they are systematically absent from eukaryotic genomic databases and thus are still quite mysterious and poorly characterized. PfluDING displays mitogenic activity towards human cells and binds various ligands such as inorganic phosphate, pyrophosphate, nucleotide triphosphates and cotinine. Here, the crystallization of PfluDING is reported in a monoclinic space group (P2{sub 1}), with typical unit-cell parameters a = 36.7, b = 123.7, c = 40.8 Å, ? = 90, ? = 116.7, ? = 90°. Preliminary crystallographic analysis reveals good diffraction quality for these crystals and a 1.43 Å resolution data set has been collected.

  15. Design of modular crystallographic lectures with XML based technologies.

    E-print Network

    Schuck, Götz

    platforms CrystallographicContent @ Overview Presentation Document Structure Use of IMS-QTI: IMS: Instructional Management Systems QTI: Question & Tests Interoperability - Specification of a structure

  16. 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.

  17. 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).

  18. Marital sexual relationships and birth spacing among two Yoruba sub-groups.

    PubMed

    Adeokun, L A

    1982-01-01

    Discussion focuses on the marital sexual relationships (MSR) and the timing of the next child among the Ekiti and Ikale subgroups of the Yoruba (Nigeria). Contrasts in postpartum sexual practices between the 2 groups allows for demonstration of the importance of parents' perception of their child's growth and their observance of prohibitions on sexual intercourse during the wife's lactation as factors shaping their decision to have another child. It is argued that the similarity in birth spacing among the 2 groups, derived from contrasting attitudes to postpartum abstinence, is evidence of an explicit decision on the timing of the next child. Such a decision considers the role of the child's growth and social development as it affects adults in the performance of their daily social and economic routines and goes beyond an unquestioned response to quasi-religious taboos. A questionnaire was administered in the local dialect to 535 Ekiti women and 460 Ikale women, currently married and aged 14-49 years. Appropriately modified male questionnaires were completed for 398 and 380 husbands of eligible women in the respective locations. Due in part to conservatism in sexual behavior and family formation, the main features of Yoruba postpartum practices such as extended and demand breastfeeding, the taboo on sexual intercourse during lactation, and the devotion to child welfare are believed to, and do, occur in Ekiti. Socioeconomic development has brought many changes, but the combination of these practices with the high infant mortality resulting from limited access to modern health care and the lack of basic amenities assures that children are born at substantial ages apart. The need for the surviving child to reach a consciously determined age and/or stage of growth and development assures the adequacy and rationality of child spacing in this age conscious society. The Ikale are an exception to the general rule concerning sexual abstinence during lactation. The theme of a mother's trials and concern over her children is also valid with the Ikale. The Ikale mother supplements the natural protection offered by postpartum amenorrhea with the use of traditional methods of contraception, most notably the rhythm method. The crude birthrates for the 2 groups were hardly different--54.7 in Ekiti and 54.4 in Ikale. There was only a negligible difference in fertility rates. In both groups only negligible proportions of women would breastfeed for less than 6 months. Only 7.4% of Ikale women would breastfeed beyond 2 years, but 12.9% of Ekiti women were breastfeeding that long. In Ikale there was a higher awareness of the association between extended breastfeeding and the delay in the onset of menstruation. The main implication of this discussion is to challenge the emphasis on lactational abstinence as the main determinant of changes in fertility behavior. The Ikale case shows that such an assumption is not valid. PMID:12264950

  19. 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.

  20. 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.

  1. Extreme Covariant Quantum Observables in the Case of an Abelian Symmetry Group and a Transitive Value Space

    E-print Network

    Haapasalo, Erkka

    2011-01-01

    We represent quantum observables as POVMs (normalized positive operator valued measures) and consider convex sets of observables which are covariant with respect to a unitary representation of a locally compact Abelian symmetry group $G$. The value space of such observables is a transitive $G$-space. We characterize the extreme points of covariant observables and also determine the covariant extreme points of the larger set of all quantum observables. The results are applied to position, position difference and time observables.

  2. 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).

  3. 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.

  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 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.

  6. 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 ?-sheet.

  7. Crystallization and crystallographic studies of kallistatin.

    PubMed

    Lin, Fang; Zhou, Aiwu; Wei, Zhenquan

    2015-09-01

    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 P61, 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 ?-sheet. PMID:26323298

  8. Crystallographic structure of ternary semiconducting alloys

    NASA Astrophysics Data System (ADS)

    Podgórny, M.; Czy?yk, M. T.; Balzarotti, A.; Letardi, P.; Motta, N.; Kisiel, A.; Zimnal-Starnawska, M.

    1985-08-01

    Recent EXAFS experiments have revealed that the crystallographic structure of semiconducting ternary alloys is considerably distorted in comparison with the zinc-blende structure. We have used the Valence-Force-Field model and the Monte-Carlo simulation technique to calculate from the macroscopic elastic properties of constituents the lattice distortion of these alloys at any arbitrary concentration. These results form the basis of the detailed interpretation of the EXAFS data. All the experimental features, including the radial distribution function broadening and the multi-modal behaviour, can be reproduced with high accuracy. We show that the distortion of the mixed sublattice is, contrary to expectations, quite large. The estimate of the elastic contribution to the enthalpy of mixing is given for both InGaAs and CdZnTe systems.

  9. Quantum crystallographic charge density of urea

    E-print Network

    Wall, Michael E

    2015-01-01

    Standard X-ray crystallography methods use free-atom models to calculate total 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 refined against publicly available ultra high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared to models obtained using atomic monopole or multipole methods. Despite using only the same number of free parameters as the monopole model, the agreement of the quantum model with the data is comparable to the multipole model. The monopole and multipole charge densities are more similar to each other than they are to the quantum charge density, indicating the quantum model provides substantially new information. In particular, the quantum model is smoother away from the atom centers and lacks peaks betw...

  10. 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.

  11. 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

  12. 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

  13. 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.

  14. Crystallization and preliminary X-ray crystallographic studies of the N-terminal domain of FadD28, a fatty-acyl AMP ligase from Mycobacterium tuberculosis

    SciTech Connect

    Goyal, Aneesh; Yousuf, Malikmohamed; Rajakumara, Eerappa; Arora, Pooja; Gokhale, Rajesh S.; Sankaranarayanan, Rajan

    2006-04-01

    The crystallization and preliminary X-ray crystallographic studies of the N-terminal domain of FadD28, a fatty-acyl AMP ligase from M. tuberculosis, are reported. FadD28 from Mycobacterium tuberculosis belongs to the fatty-acyl AMP ligase (FAAL) family of proteins. It is essential for the biosynthesis of a virulent phthiocerol dimycocerosate (PDIM) lipid that is only found in the cell wall of pathogenic mycobacteria. The N-terminal domain, comprising of the first 460 residues, was crystallized by the hanging-drop vapour-diffusion method at 295 K. The crystals belong to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 50.97, b = 60.74, c = 136.54 Å. The crystal structure of the N-terminal domain of FadD28 at 2.35 Å resolution has been solved using the MAD method.

  15. 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.

  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. Crystallographic identification of an unexpected by-product in an Ullman's reaction toward biphenyls: 1-(4-hexyloxy-3-hydroxyphenyl)ethanone.

    PubMed

    Manzano, Veronica E; Baggio, Ricardo; Cukiernik, Fabio D

    2015-11-01

    The synthesis of 3,3'-diacetoxy-4,4'-bis(hexyloxy)biphenyl following the nickel-modified Ullmann reaction yielded a by-product which was identified successfully by crystallographic analysis as 1-(4-hexyloxy-3-hydroxyphenyl)ethanone, C14H20O3. This unexpected nonbiphenyl by-product exhibited IR, (1)H NMR, (13)C NMR and COSY (correlation spectroscopy) spectra fully consistent with the proposed structure. The compound crystallized in the orthorombic Pbca space group, with two independent formula units in the asymmetric unit (one of which was slightly disordered), and showed a supramolecular architecture in which molecules linked by hydroxy-ethanone O-H...O interactions are organized in columns separated by the aliphatic tails. PMID:26524178

  19. 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.

  20. Group Theoretical Quantization of a Phase Space S^1 x R^+ and the Mass Spectrum of Schwarzschild Black Holes in D Space-Time Dimensions

    E-print Network

    M. Bojowald; H. A. Kastrup; F. Schramm; T. Strobl

    2000-04-20

    The symplectic reduction of pure spherically symmetric (Schwarzschild) classical gravity in D space-time dimensions yields a 2-dimensional phase space of observables consisting of the Mass M (>0) and a canonically conjugate (Killing) time variable T. Imposing (mass-dependent) periodic boundary conditions in time on the associated quantum mechanical plane waves which represent the Schwarzschild system in the period just before or during the formation of a black hole, yields an energy spectrum of the hole which realizes the old Bekenstein postulate that the quanta of the horizon A_{D-2} are multiples of a basic area quantum. In the present paper it is shown that the phase space of such a Schwarzschild black hole in D space-time dimensions is symplectomorphic to a symplectic manifold S={(phi in R mod 2 pi, p = A_{D-2} >0)} with the symplectic form d phi wedge d p. As the action of the group SO_+(1,2) on that manifold is transitive, effective and Hamiltonian, it can be used for a group theoretical quantization of the system. The area operator p for the horizon corresponds to the generator of the compact subgroup SO(2) and becomes quantized accordingly: The positive discrete series of the irreducible unitary representations of SO_+(1,2) yields an (horizon) area spectrum proportional k+n, where k =1,2,... characterizes the representation and n = 0,1,2,... the number of area quanta. If one employs the unitary representations of the universal covering group of SO_+(1,2) the number k can take any fixed positive real value (theta-parameter). The unitary representations of the positive discrete series provide concrete Hilbert spaces for quantum Schwarzschild black holes.

  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. The redshift-space neighborhoods of 13 SSRS groups of galaxies.

    NASA Astrophysics Data System (ADS)

    Ramella, M.; Focardi, P.; Geller, M. J.

    1996-08-01

    The Southern Sky Redshift Survey includes 13 groups of 5 or more members with velocities >=2000km/s. By measuring redshifts and accumulating data from the literature, we increase the total number of known group members from 89 to 218. We also measured new redshifts for 59 foreground/background galaxies superimposed on the group neighborhoods. The velocity dispersions of the groups are remarkably stable.

  3. 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…

  4. Group theory for structural analysis and lattice vibrations in phosphorene systems

    NASA Astrophysics Data System (ADS)

    Ribeiro-Soares, J.; Almeida, R. M.; Cançado, L. G.; Dresselhaus, M. S.; Jorio, A.

    2015-05-01

    Group theory analysis for two-dimensional elemental systems related to phosphorene is presented, including (i) graphene, silicene, germanene, and stanene; (ii) their dependence on the number of layers; and (iii) their two possible stacking arrangements. Departing from the most symmetric D6h 1 graphene space group, the structures are found to have a group-subgroup relation, and analysis of the irreducible representations of their lattice vibrations makes it possible to distinguish between the different allotropes. The analysis can be used to study the effect of strain, to understand structural phase transitions, to characterize the number of layers, crystallographic orientation, and nonlinear phenomena.

  5. 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.

  6. Clustering and group selection of multiple criteria alternatives with application to space-based networks.

    PubMed

    Malakooti, Behnam; Yang, Ziyong

    2004-02-01

    In many real-world problems, the range of consequences of different alternatives are considerably different. In addition, sometimes, selection of a group of alternatives (instead of only one best alternative) is necessary. Traditional decision making approaches treat the set of alternatives with the same method of analysis and selection. In this paper, we propose clustering alternatives into different groups so that different methods of analysis, selection, and implementation for each group can be applied. As an example, consider the selection of a group of functions (or tasks) to be processed by a group of processors. The set of tasks can be grouped according to their similar criteria, and hence, each cluster of tasks to be processed by a processor. The selection of the best alternative for each clustered group can be performed using existing methods; however, the process of selecting groups is different than the process of selecting alternatives within a group. We develop theories and procedures for clustering discrete multiple criteria alternatives. We also demonstrate how the set of alternatives is clustered into mutually exclusive groups based on 1) similar features among alternatives; 2) ideal (or most representative) alternatives given by the decision maker; and 3) other preferential information of the decision maker. The clustering of multiple criteria alternatives also has the following advantages. 1) It decreases the set of alternatives to be considered by the decision maker (for example, different decision makers are assigned to different groups of alternatives). 2) It decreases the number of criteria. 3) It may provide a different approach for analyzing multiple decision makers problems. Each decision maker may cluster alternatives differently, and hence, clustering of alternatives may provide a basis for negotiation. The developed approach is applicable for solving a class of telecommunication networks problems where a set of objects (such as routers, processors, or intelligent autonomous vehicles) are to be clustered into similar groups. Objects are clustered based on several criteria and the decision maker's preferences. PMID:15369049

  7. Crystallographic Texture in Pulsed Laser Deposited Hydroxyapatite Bioceramic Coatings

    E-print Network

    Rohrer, Gregory S.

    in the texture development. Keywords: Hydroxyapatite; Coating; Laser deposition; Texture; Ceramics; Bone1 Crystallographic Texture in Pulsed Laser Deposited Hydroxyapatite Bioceramic Coatings Hyunbin Kim The orientation texture of pulsed laser deposited hydroxyapatite coatings was studied by X-ray diffraction

  8. 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.

  9. Iron-sulfur cluster in aconitase. Crystallographic evidence for a three-iron center.

    PubMed

    Robbins, A H; Stout, C D

    1985-02-25

    Native x-ray diffraction data from single crystals of inactive aconitase from pig heart (Mr 80,000) have been collected on oscillation films to 2.7 A. Analysis shows that significant measurements of the anomalous scattering signal from the Fe-S cluster in the enzyme are available in the film data. The 5.0-A resolution anomalous difference Patterson function contains vectors for one Fe-S cluster (one aconitase molecule) per asymmetric unit in space group P2(1)2(1)2 with a = 173.6, b = 72.0, and c = 72.7 A. At 2.7-A resolution, the vector map is best interpreted by three Fe sites separated from each other by less than 3 A. The single-crystal diffraction data thus confirm the presence of a 3Fe center in the inactive form of aconitase. Furthermore, the data provide crystallographic evidence that 3Fe clusters exhibit structural heterogeneity. The Fe-Fe vectors cannot be interpreted in terms of 4-A distances as observed for the [3Fe-3S] cluster in Azotobacter ferrodoxin (Ghosh, D., O'Donnell, S., Furey, W., Robbins, A. H., and Stout, C. D. (1982) J. Mol. Biol. 158, 73-109). The results are therefore in agreement with a [3Fe-4S] cluster having 2.7-A Fe-Fe distances (Beinert, H., Emptage, M. H., Dreyer, J.-L., Scott, R. A., Hahn, J. E., Hodgson, K. O., and Thomson, A. J. (1983) Proc. Natl. Acad. Sci. U. S. A. 80, 393-396). However, the data do not unambiguously discriminate between this model and other 3Fe clusters having short Fe-Fe distances. PMID:3972791

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. 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…

  16. Social organization and space use of a wild mandrill (Mandrillus sphinx) group.

    PubMed

    Brockmeyer, Timo; Kappeler, Peter M; Willaume, Eric; Benoit, Laure; Mboumba, Sylvère; Charpentier, Marie J E

    2015-10-01

    Mandrills (Mandrillus sphinx) are enigmatic Old World primates whose social organization and ecology remain poorly known. Previous studies indicated, for example, that groups are composed of only adult females and their young or that several units composed of one adult male and several females make up larger permanent social units. Here, we present the first data on group composition and male ranging patterns from the only habituated wild mandrill group and examine how home range size and daily path length varied with environmental and demographic factors over a 15-month period. Our study site is located in southern Gabon where we followed the group on a daily basis, collecting data on presence, ranging, behavior, and parasite load of its individual members. Throughout the study, the group was made up of about 120 individuals, including several non-natal and natal adult and sub-adult males. One-male units were never observed. The mandrills traveled an estimated 0.44-6.50?km/day in a home range area of 866.7?ha. Exploratory analyses revealed that precipitation, the number of adult males present, and the richness of protozoan parasites were all positively correlated with daily path length. These results clarify the social system of mandrills and provide first insights into the factors that shape their ranging patterns. PMID:26235675

  17. Topological Entropy and Renormalization group flow in 3-dimensional spherical spaces

    E-print Network

    Asorey, M; Cavero-Peláez, I; D'Ascanio, D; Santangelo, E M

    2015-01-01

    We analyze the renormalization group flow of the temperature independent term of the entropy in the high temperature limit \\beta/a S^IR_top between the topological entropies of the conformal field theories connected by such flow. From a 3-dimensional viewpoint the same term arises in the 3-dimensional Euclidean effective action and has the same monotone behavior under the RG group flow. We conjecture that such monotonic behavior is generic, which would give rise to a 3-dimensional generalization of the c-theorem, along the lines of the 2-dimensional c-theorem and the 4-dimensional a-theorem.

  18. Renormalization group improved black hole space-time in large extra dimensions

    E-print Network

    Thomas Burschil; Benjamin Koch

    2009-12-22

    By taking into account a running of the gravitational coupling constant with an ultra violet fixed point, an improvement of classical black hole space-times in extra dimensions is studied. It is found that the thermodynamic properties in this framework allow for an effective description of the black hole evaporation process. Phenomenological consequences of this approach are discussed and the LHC discovery potential is estimated.

  19. 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, ? = 90, ? = 130.186, ? = 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.

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

    PubMed Central

    Shimanovskaya, Ekaterina; Dong, Gang

    2015-01-01

    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 (? = 0.9792 Å). The crystal belonged to space group P2, with unit-cell parameters a = 53.3, b = 60.09, c = 87.51 Å, ? = 93.31°. There were two molecules in the asymmetric unit. PMID:25286937

  1. 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.

  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. 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.

  4. Creating Spaces for Critical Transformative Dialogues: Legitimising Discussion Groups as Professional Practice

    ERIC Educational Resources Information Center

    Edwards-Groves, Christine J.

    2013-01-01

    Focussed dialogue (as lived and living practices) can have a powerful role in renewing professional practice, advancing its sustainability and development as administrative and political systems colonise the practices of teachers and teacher educators. However, participating in discussion groups for many teachers, including those in academia, is…

  5. Integral group actions on symmetric spaces and discrete duality symmetries of supergravity theories

    NASA Astrophysics Data System (ADS)

    Carbone, Lisa; Murray, Scott H.; Sati, Hisham

    2015-10-01

    For G = G(?), a split, simply connected, semisimple Lie group of rank n and K the maximal compact subgroup of G, we give a method for computing Iwasawa coordinates of K?G using the Chevalley generators and the Steinberg presentation. When K?G is a scalar coset for a supergravity theory in dimensions ?3, we determine the action of the integral form G(?) on K?G. We give explicit results for the action of the discrete U-duality groups SL2(?) and E7(?) on the scalar cosets SO(2)?SL2(?) and [SU(8)/{ ± Id}]?E7(+7)(?) for type IIB supergravity in ten dimensions and 11-dimensional supergravity reduced to D = 4 dimensions, respectively. For the former, we use this to determine the discrete U-duality transformations on the scalar sector in the Borel gauge and we describe the discrete symmetries of the dyonic charge lattice. We determine the spectrum-generating symmetry group for fundamental BPS solitons of type IIB supergravity in D = 10 dimensions at the classical level and we propose an analog of this symmetry at the quantum level. We indicate how our methods can be used to study the orbits of discrete U-duality groups in general.

  6. Learning in Large Learning Spaces: The Academic Engagement of a Diverse Group of Students

    ERIC Educational Resources Information Center

    Hunt, Clive

    2012-01-01

    Teaching larger groups of students is a growing phenomenon in HE and this brings with it its own challenges, not least for the students themselves but also for their lecturers. Demographic factors as well as the experiences that characterise us as individuals will impact upon our ability to learn. The pilot study reported here considered the…

  7. THE RELATIVE BRAUER GROUP AND GENERALIZED CROSS PRODUCTS FOR A CYCLIC COVERING OF AFFINE SPACE

    E-print Network

    Ford, Timothy J.

    mentioned in the title. It is the kernel of the natural map on Brauer groups B(R) B(S). Let be a primitive). We define using generalized crossed product algebras over the ring A. For each rank one reflexive

  8. An HI survey of the Centaurus and Sculptor Groups - Constraints on the space density of low mass galaxies

    E-print Network

    W. J. G. de Blok; M. A. Zwaan; M. Dijkstra; F. H. Briggs; K. C. Freeman

    2001-11-13

    We present results of two 21-cm HI surveys performed with the Australia Telescope Compact Array in the nearby Centaurus A and Sculptor galaxy groups. These surveys are sensitive to compact HI clouds and galaxies with HI masses as low as 3E+06 Msun, and are therefore among the most sensitive extragalactic HI surveys to date. The surveys consist of sparsely spaced pointings that sample approximately 2% of the groups' area on the sky. We detected previously known group members, but we found no new HI clouds or galaxies down to the sensitivity limit of the surveys. If the HI mass function had a faint end slope of alpha = 1.5 below M_{HI} = 10^{7.5} Msun in these groups, we would have expected ~3 new objects. Cold dark matter theories of galaxy formation predict the existence of a large number low mass DM sub-halos that might appear as tiny satellites in galaxy groups. Our results support and extend similar conclusions derived from previous HI surveys that a HI rich population of these satellites does not exist.

  9. On the renormalization group for the interacting massive scalar field theory in curved space

    E-print Network

    Guilherme de Berredo-Peixoto; Eduard V. Gorbar; Ilya L. Shapiro

    2003-11-24

    The effective action for the interacting massive scalar field in curved space-time is derived using the heat-kernel method. Starting from this effective action, we establish a smooth quadratic form of the low-energy decoupling for the four-scalar coupling constant and for the nonminimal interaction parameter. The evolution of this parameter from the conformal value 1/6 at high energies down to the IR regime is investigated within the two toy models with negative and positive four-scalar coupling constants.

  10. Real-space renormalization-group study of the exchange-interaction model

    NASA Astrophysics Data System (ADS)

    Chen, H. H.; Lee, Felix

    1990-12-01

    Through use of an approximation introduced by Suzuki and Takano, the Migdal-Kadanoff (MK) renormalization-group transformation with the rescaling length b=2 is derived for the exchange-interaction (EI) model. Both the standard MK method and its modification, which preserves the free energy in the renormalization transformation, are used to determine critical temperatures and thermal exponents of the EI model on cubic lattices for various spins.

  11. Individual and grouping track pits etched in the exposed in a free space plastic track detectors

    NASA Astrophysics Data System (ADS)

    Kashkarov, L.; Bazhutov, Yu

    2013-02-01

    New results concerned to the investigation of depth-dependent the pit-like surface-average and the grouping track-density distributions in the cosmic ray exposed column of CN-85 and CR-39 plastic solid state nuclear track detectors (SSNTD) are presented. Two main sources: solar cosmic ray protons and recoil nuclei for very short (length <3 ?m) track-pit formation are considered. Theoretical estimation of the total, uniform track-pit density indicates on failure of evidence of some additional radiation effects, partially, hypothetically conditioned with the Erzion theory. Some quantitative proofs of this hypothesis have been obtained in the measurements of the pit-groups. Totally, up to this time it was registered near of 30 pit groups with the surface pit-density in the interval of (1-15) × 106 cm2, that is two-three orders of magnitude higher than uniformly distributed track-pits on the same CR-39 plate surface. As a result of layer-by-layer investigation of the exposed CN-85 stock arrangement three pit swarms exactly correlated with the end point of high ionizing primary charge particle tracks were observed. Obtained data are considered in according to submission based on the probability of detection for the negative charged cosmic ray Erzion particles stopping events.

  12. 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 stress. Nevertheless, the confinement and isolation were experienced as the major stress factors. The crew members described themselves as a heterogeneous but harmonious group that was successful in their mission. In fact, the team maintained its cohesion by opposing external authority, using management as a scapegoat. Occasionally, in times of crisis, they also criticized ground crew. The Commander supported this attitude. Strongly differences in personality and behavior were noted. Analysis of the sociometric data showed that the asserted harmony was more apparent than real. It is questionable whether the group cohesion would have persisted in a life threatening crisis or even in a prolongation of the experiment. The most reliable instruments for this type of survey seem to be: group methods, non-obstructive tests, indirect instruments, and qualitative tools. The least reliable are: strictly quantitative methods, self-evaluations, standard debriefing techniques, since these reinforced in most cases subjects' defenses in an unconscious avoidance of criticism. Several recommendations were made for the organization, definition of objectives, experiment selection, crew selection, roles of external management and personnel. In particular, it is felt to be necessary to explain the aims of the mission to the subjects, to give clear and complete information, to establish confident and cooperative relations with the crew. It is essential to allow dialogue, to take opinions and suggestions of the crew seriously, and to establish clear rules of confidentiality. PMID:8814802

  13. 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 groups occurs, the circumstances in which social spaces are or need to be negotiated and the way divides are bridged. The study's limitations are that it is bounded by the focus of attention and the search terms used and there is yet to be developed a probabilistic, predictive model for gaps and how to connect them. Conclusions Gaps offer insights into social structures, and how real world behaviours of participants in workplaces, organisations and institutions are fragile. The paper highlights the circumstances in which network disjunctures and group divides manifest. Knowledge of these phenomenon provides opportunities for working out ways to improve health sector organisational communications, knowledge transmission and relationships. PMID:21134295

  14. Crystallization and preliminary X-ray crystallographic studies of the [NiFe] hydrogenase maturation proteins HypC and HypD

    SciTech Connect

    Watanabe, Satoshi; Matsumi, Rie; Atomi, Haruyuki; Imanaka, Tadayuki; Miki, Kunio

    2007-06-01

    The [NiFe] hydrogenase maturation proteins HypC and HypD were purified and crystallized. Crystals of HypC and HypD suitable for data collection diffracted to 1.80 and 2.07 Å resolution, respectively. HypC and HypD proteins are required for the insertion of the Fe atom with diatomic ligands into the large subunit of [NiFe] hydrogenases, an important step in the maturation process of this type of hydrogenase. The crystallization and preliminary crystallographic analysis of HypC and HypD from Thermococcus kodakaraensis KOD1 are reported. Crystals of HypC grew in two different forms. Monoclinic crystals of HypC in space group C2 with unit-cell parameters a = 78.2, b = 59.1, c = 54.0 Å, ? = 109.0° were obtained using PEG 4000 and ammonium sulfate or sodium bromide as precipitants. They diffracted X-rays to 1.8 Å resolution and were suitable for structure determination. Crystals of HypD were also obtained in two different forms. The monoclinic crystals obtained using PEG 4000 and magnesium chloride diffracted X-rays to beyond 2.1 Å resolution, despite growing as clusters. They belong to space group P2{sub 1}, with unit-cell parameters a = 42.3, b = 118.4, c = 81.2 Å, ? = 100.9°, and are suitable for data collection.

  15. The effect of spacing transverse to the wave direction on the Morison force coefficients in two cylinder groups

    SciTech Connect

    Haritos, N.; Smith, D.J.

    1995-12-31

    This paper provides some results from an experimental study currently being carried out in the Michell laboratory at the University of Melbourne. The principal purpose of the study is to investigate the Morison in-line hydrodynamic force characteristics of slender surface-piercing multi-cylinder structures. The test program has been tailored to provide more detailed observations within the close-spaced region (Separation/Diameter ratio, s/D < 2) of the group interference effect in such multi-cylinder structures over the Keulegan Carpenter range 0 < KC < 20 which encompasses the inertia force dominant Morison regime (KC < 5), as well as the so-called troublesome region (5 < KC < 15) where both drag and inertia force components are significant. Results currently in hand for the side-by-side two-cylinder group configuration are presented which clearly depict the characteristics of this interference effect.

  16. 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.

  17. A computational model for periodic pattern perception based on frieze and wallpaper groups.

    PubMed

    Liu, Yanxi; Collins, Robert T; Tsin, Yanghai

    2004-03-01

    We present a computational model for periodic pattern perception based on the mathematical theory of crystallographic groups. In each N-dimensional Euclidean space, a finite number of symmetry groups can characterize the structures of an infinite variety of periodic patterns. In 2D space, there are seven frieze groups describing monochrome patterns that repeat along one direction and 17 wallpaper groups for patterns that repeat along two linearly independent directions to tile the plane. We develop a set of computer algorithms that "understand" a given periodic pattern by automatically finding its underlying lattice, identifying its symmetry group, and extracting its representative motifs. We also extend this computational model for near-periodic patterns using geometric AIC. Applications of such a computational model include pattern indexing, texture synthesis, image compression, and gait analysis. PMID:15376882

  18. 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.

  19. Crystallographic texture in oxide-dispersion-strengthened alloys

    NASA Technical Reports Server (NTRS)

    Whittenberger, J. D.

    1982-01-01

    Crystallographic and elastic moduli data are presented which document the degree of texture in several oxide dispersion-strengthened (ODS) nickel-base alloys. The existence of strong crystallographic textures in such multicrystalline alloys is considered important, since the small angle grain boundaries may be partially responsible for creep threshold stresses. Gleiter (1979) has shown that ideal, low energy boundaries will act as vacancy sources only when the applied stress is greater than a threshold stress, while large angle grain boundaries will emit vacancies at all stress levels. The continued operation of a net vacancy in an ODS alloy must be avoided, since it will lead to a localized disruption of the microstructure.

  20. Crystallographic variant selection in {alpha}-{beta} brass

    SciTech Connect

    Stanford, N.; Bate, P.S. . E-mail: pete.bate@man.ac.uk

    2005-02-01

    The transformation texture of {alpha}/{beta} brass with a diffusional Widmanstaetten {alpha} growth morphology has been investigated. Electron micrographs and electron backscattered diffraction was used to determine that the orientation relationship between the {beta} phase and the {alpha} associated with nucleation at {beta} grain boundaries was 44.3 deg <1 1 6>. Crystallographic variant selection was observed across those prior {beta}/{beta} grain boundaries, but this has little effect on the transformation texture due to the crystal symmetry. The effect of the crystallographic variant selection on texture is further weakened by nucleation of diffusional transformed {alpha} in the grain interior.

  1. 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-energy particles.

  2. Crystallization and preliminary X-ray crystallographic characterization of TrmFO, a folate-dependent tRNA methyltransferase from Thermotoga maritima

    SciTech Connect

    Cicmil, Nenad

    2008-03-01

    T. maritima TrmFO was overexpressed, purified and crystallized. A diffraction data set was collected to a resolution of 2.6 Å. TrmFO, previously classified as GID, is a methyltransferase that catalyzes the formation of 5-methyluridine or ribothymidine (T) at position 54 in tRNA in some Gram-positive bacteria. To date, TrmFO is the only characterized tRNA methyltransferase that does not use S-adenosylmethionine as the methyl-group donor. Instead, the donor of the methyl group is N{sup 5},N{sup 10}-methylenetetrahydrofolate. The crystallization and preliminary X-ray crystallographic studies of TrmFO are reported here. The recombinant protein, cloned from Thermotoga maritima genomic DNA, was overproduced in Esherichia coli and crystallized in 25%(v/v) PEG 4000, 100 mM NaCl and sodium citrate buffer pH 5.0 at 291 K using the hanging-drop vapor-diffusion method. The plate-shaped crystals diffracted to 2.6 Å and belong to the orthorhombic space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 79.94, b = 92.46, c = 127.20 Å.

  3. 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.

  4. Structural studies in columnar basalts from crystallographic and magnetic fabrics

    NASA Astrophysics Data System (ADS)

    Tiphaine, Boiron; Jérôme, Bascou; Pierre, Camps; Eric, Ferre; Claire, Maurice; Bernard, Guy; Marie-Christine, Gerbe

    2010-05-01

    The purpose of this study is to better characterize the columnar and the associated microstructure development in basalt flows. The thermal contraction (O'Reilly, 1879) is the main hypothesis to explain the columnar formation. However, neither the structures which appear in basalt flow constituted of three levels (Tomkeieff, 1940) nor circular and radial structures within the prisms (for which weathering nor fracturing can account for) can be explained by the thermal contraction theory alone. An early structuring process during solidification (Guy and Le Coze, 1990) could play for a part that must be discussed (Guy, 2010). We studied two recent basalt flows (75 000 years) from the French Massif Central, in which the three flow levels are clearly observed. In the first basalt flow (La Palisse, Ardèche), the emission centre and the flow direction are known. In the second one (Saint Arcons d'Allier, Haute Loire), the prismatic columns are particularly well developed. In order to characterize the flow structure at different scales, from the flow to the grain scale, anisotropy of magnetic susceptibility (AMS) measurements were performed. The AMS data were coupled with crystallographic preferred orientation measurements of magnetite, plagioclase and clinopyroxene using Electron Backscattered Diffraction (EBSD) and image analyses from perpendicular thin sections. Magnetic mineralogy studies of the La Palisse basalts, in particular the thermomagnetic curves, indicate that the main carrier of AMS is high-Ti titanomagnetite (Tc?130°C). AMS measurements of about a hundred samples show a higher degree of AMS (P parameter) in the middle level in comparison to the base. Inversely, the bulk magnetic susceptibility (Km) is higher at the flow base. Distinctive parameters for the different levels of the basaltic flows could be then provided by AMS measurements.. Moreover, the comparison between AMS and EBSD data indicate that the magnetic susceptibility carried by the magnetic grains is controlled by the crystallographic orientation of plagioclase and then related to the direction lava flow. In addition, an AMS study carried out on a prism section shows that Km and P magnetic parameters increase from the core to the rim of the prism. The analysis of hysteresis parameters on the same samples indicates that the magnetic grains are larger in size in the core than on the rim. This suggests processes inducing a magnetic grain size arrangement before the prism formation. References O'Reilly J.P (1879)Explanatory notes and discussion on the nature of the prismatic forms of a group of columnar basalts, Giant's Causeway. Trans. Roy. Irish Acad. Tomkeieff S.I, (1940)The basalt lavas of the Giant's Causeway district of the Northern Ireland. Bull. Volc vol 2, pp 89-146. Guy B. and Le Coze J. (1990) Reflections about columnar jointing in basalts: the instability of the planar solidification front, C.R.Acad.Sc. Paris, 311, II, 943-949. Guy B (2010) Basalt columns: Large scale constitutional supercooling? Comments on the paper by John Gilman (JVGR, 2009) and presentation of some new data, JVG to appear.

  5. Crystallization and preliminary crystallographic analysis of tetrahydrodipicolinate-N-succinyltransferase.

    PubMed

    Binder, D A; Blanchard, J S; Roderick, S L

    1996-09-01

    Crystals of tetrahydrodipicolinate-N-succinyltransferase have been obtained from solutions containing 2-propanol and polyethylene glycol 4,000. These crystals belong to the monoclinic space group P2(1), diffract X-rays to a resolution of 2.2 A, and contain one trimer per asymmetric unit. PMID:8880935

  6. Saturated Kochen-Specker-type configuration of 120 projective lines in eight-dimensional space and its group of symmetry

    SciTech Connect

    Ruuge, Artur E.; Oystaeyen, Freddy van

    2005-05-01

    There exists an example of a set of 40 projective lines in eight-dimensional Hilbert space producing a Kochen-Specker-type contradiction. This set corresponds to a known no-hidden variables argument due to Mermin. In the present paper it is proved that this set admits a finite saturation, i.e., an extension up to a finite set with the following property: every subset of pairwise orthogonal projective lines has a completion, i.e., is contained in at least one subset of eight pairwise orthogonal projective lines. An explicit description of such an extension consisting of 120 projective lines is given. The idea to saturate the set of projective lines related to Mermin's example together with the possibility to have a finite saturation allow to find the corresponding group of symmetry. This group is described explicitely and is shown to be generated by reflections. The natural action of the mentioned group on the set of all subsets of pairwise orthogonal projective lines of the mentioned extension is investigated. In particular, the restriction of this action to complete subsets is shown to have only four orbits, which have a natural characterization in terms of the construction of the saturation.

  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, 2014 CFR

    2014-07-01

    ... 36 Parks, Forests, and Public Property 3 2014-07-01 2014-07-01 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... Archives at College Park, Md § 1280.85 What space in the National Archives at College Park is available...

  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, 2013 CFR

    2013-07-01

    ... 36 Parks, Forests, and Public Property 3 2013-07-01 2012-07-01 true What space in the National Archives at College Park is available for use by non-NARA groups and organizations? 1280.85 Section 1280.85... Archives at College Park, Md § 1280.85 What space in the National Archives at College Park is available...

  9. 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... Archives at College Park, Md § 1280.85 What space in the National Archives at College Park is available...

  10. 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... Archives at College Park, Md § 1280.85 What space in the National Archives at College Park is available...

  11. 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) ?-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 = 10?699(3)Å b = 15?5100(4)Å c = 16?626(4)Å ? = 90° ? = 90° ? = 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 = 21.181(4)Å, ? = 96.083(13)°, ? = 95.602(10)° and ? = 107.419(7)° with Space group P-1. Again single crystal MN-02 has been found monoclinic with lattice parameters being a = 25.2732 Å, b = 7.4414 Å, c = 22.3113 Å, ? = 90°, ? = 93.063°, ? = 90°, with space group C2/c.

  12. The Macromolecular Crystallographic Information File (mmCIF)

    E-print Network

    Bourne, Philip E.

    The Macromolecular Crystallographic Information File (mmCIF) Philip E. Bourne*1, Helen M. Berman2 Information File (CIF) data representation used for describing small molecule structures and associated. The format of the small molecule CIF dictionary and the data files based upon that dictionary conform

  13. High-resolution structure prediction and the crystallographic phase problem

    E-print Network

    Das, Rhiju

    The energy-based refinement of low-resolution protein structure models to atomic-level accuracy is a major structure to relax in a physically realistic all-atom force field. In applications to models produced usingARTICLES High-resolution structure prediction and the crystallographic phase problem Bin Qian1

  14. Detailed insights from microarray and crystallographic studies into carbohydrate

    E-print Network

    Davis, Ben G.

    Detailed insights from microarray and crystallographic studies into carbohydrate recognition of the parasite can be explained by carbohydrate microarray screening analyses that have demonstrated the ability of TgMIC1 to 2-3- and 2-6-linked sialyl carbohydrates. Interestingly, two novel synthetic fluorinated

  15. The Influence of Crystallographic Orientation on Crack Tip Displacements of

    E-print Network

    Cizelj, Leon

    The Influence of Crystallographic Orientation on Crack Tip Displacements of Microstructurally Small, Kinked Crack Crossing the Grain Boundary Igor Simonovski a,, Karl-Fredrik Nilsson b , Leon Cizelj a a presents an analysis of the effects of grain orientations on a short, kinked surface crack in a 316L

  16. Space.

    ERIC Educational Resources Information Center

    Web Feet K-8, 2001

    2001-01-01

    This annotated subject guide to Web sites and additional resources focuses on space and astronomy. Specifies age levels for resources that include Web sites, CD-ROMS and software, videos, books, audios, and magazines; offers professional resources; and presents a relevant class activity. (LRW)

  17. Position space renormalization group study of the spin-1 random semi-infinite Blume-Capel model

    NASA Astrophysics Data System (ADS)

    El Bouziani, Mohammed; Gaye, Abou; Jellal, Ahmed

    2013-02-01

    We study the spin-1 Blume-Capel model under a random crystal field in the tridimensional semi-infinite case. This has been done by using the real-space renormalization group approximation and specifically the Migdal-Kadanoff technique. Interesting results are obtained, which tell us that the randomness destroys the first order phase transitions and only those of the second order occur. We give the list of nine fixed points and their topology describing the surface critical behavior. Five new types of phase diagram are found with a rich variety of phase transitions, in accordance with the values of the bulk and surface probabilities and the ratios linking bulk and surface interactions.

  18. 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.

  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 structural integrity. PMID:25360532

  20. 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.

  1. 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. PMID:23525097

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

    DOE PAGESBeta

    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. The results demonstrate a method by which the effects of radiation on crystallographic structure maymore »be investigated.« less

  3. 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.

  4. Automated identification of crystallographic ligands using sparse-density representations

    SciTech Connect

    Carolan, C. G.; Lamzin, V. S.

    2014-07-01

    A novel procedure for identifying ligands in macromolecular crystallographic electron-density maps is introduced. Density clusters in such maps can be rapidly attributed to one of 82 different ligands in an automated manner. 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.

  5. Crystallographic characterization of interconnects by orientation mapping in the SEM

    NASA Astrophysics Data System (ADS)

    Kalnas, C. E.; Keller, R. R.; Field, D. P.

    1998-11-01

    We show in this paper how electron backscatter diffraction and orientation mapping within a scanning electron microscope can be used to measure local variations in crystallographic texture and grain boundary structure in interconnects. The reliability-limiting phenomena of stress voiding and electromigration are two examples of interconnect failure modes that depend strongly on local crystallographic structure. Several analysis examples are presented to show the utility of this technique for characterization of local microstructures in both copper- and aluminum-based lines. The advantages of a local measurement technique over a global texture method for orientation determination became immediately apparent in these investigations. This local approach to characterizing crystallography is expected to play an even larger role in technologies such as damascene or lift-off processing, where lines are deposited directly into precisely-defined geometries. Particularly in these more advanced processing technologies, one cannot extrapolate measurements of blanket film structure and properties to the case of narrow lines.

  6. 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.

  7. 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. The results demonstrate a method by which the effects of radiation on crystallographic structure may be investigated.

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

    NASA Astrophysics Data System (ADS)

    Gburík, R.; ?erník, 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 ? and ? fiber texture) versus batch annealed (BA) steel with a strong ? 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.

  9. 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.

  10. Models for Copper Dynamic Behavior in Doped Cadmium dl-Histidine Crystals: Electron Paramagnetic Resonance and Crystallographic Analysis.

    PubMed

    Colaneri, Michael J; Teat, Simon J; Vitali, Jacqueline

    2015-11-12

    Electron paramagnetic resonance and crystallographic studies of copper-doped cadmium dl-histidine, abbreviated as CdDLHis, were undertaken to gain further understanding on the relationship between site structure and dynamic behavior in biological model complexes. X-ray diffraction measurements determined the crystal structure of CdDLHis at 100 and 298 K. CdDLHis crystallizes in the monoclinic space group P21/c with two cadmium complexes per asymmetric unit. In each complex, the Cd is hexacoordinated to two histidine molecules. Both histidines are l in one complex and d in the other. Additionally, each complex contains multiple waters of varying disorder. Single crystal EPR spectroscopic splitting (g) and copper hyperfine (A(Cu)) tensors at room temperature (principal values: g = 2.249, 2.089, 2.050; A(Cu) = -453, -30.5, -0.08 MHz) were determined from rotational experiments. Alignments of the tensor directions with the host structure were used to position the copper unpaired dx(2)-y(2) orbital in an approximate plane made by four proposed ligand atoms: the N-imidazole and N-amino of one histidine, and the N-amino and O-carboxyl of the other. Each complex has two such planes related by noncrystallographic symmetry, which make an angle of 65° and have a 1.56 Å distance between their midpoints. These findings are consistent with three interpretations that can adequately explain previous temperature-dependent EPR powder spectra of this system: (1) a local structural distortion (static strain) at the copper site has a temperature dependence significant enough to affect the EPR pattern, (2) the copper can hop between the two sites in each complex at high temperature, and (3) there exists a dynamic Jahn-Teller effect involving the copper ligands. PMID:26501364

  11. 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.

  12. 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.

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

    NASA Astrophysics Data System (ADS)

    Ga?evi?, Ž.; Bengoechea-Encabo, A.; Albert, S.; Torres-Pardo, A.; González-Calbet, J. M.; Calleja, E.

    2015-01-01

    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.

  14. Deriving the 17 wallpaper groups Jarkko Kari, University of Turku

    E-print Network

    Kari, Jarkko

    Deriving the 17 wallpaper groups Jarkko Kari, University of Turku Properties of wallpaper groups that is a symmetry of S6. The symmetry group of S6 is a wallpaper group that contains a sixfold rotation, so6 is a wallpaper group that contains a sixfold rotation, so by the crystallographic restriction

  15. 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.

  16. Mechanistic, crystallographic, and computational studies on the catalytic, enantioselective sulfenofunctionalization of alkenes

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

    The stereocontrolled introduction of vicinal heteroatomic substituents into organic molecules is one of the most powerful ways of adding value and function. Although many methods exist for the introduction of oxygen- and nitrogen-containing substituents, the number of stereocontrolled methods for the introduction of sulfur-containing substituents pales by comparison. Previous reports from our laboratories have described sulfenofunctionalizations of alkenes that construct carbon-sulfur bonds vicinal to carbon-oxygen, carbon-nitrogen or carbon-carbon bonds with high levels of diastereospecificity and enantioselectivity. This process is enabled by the concept of Lewis-base activation of Lewis acids, which provides activation of Group 16 electrophiles. To provide a foundation for the 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.

  17. In Vitro Inhibition of Glyoxalase ? by Flavonoids: New Insights from Crystallographic Analysis.

    PubMed

    Zhang, Hong; Zhai, Jing; Zhang, Liping; Li, Cuiyun; Zhao, Yining; Chen, Yunyun; Li, Qing; Hu, Xiao Peng

    2016-01-01

    The antitumor pharmacological property of flavonoids is correlated with inhibition towards glyoxalase I (GLOI), a critical zinc-enzyme in the methylglyoxal detoxification pathway. In this study, 16 flavonoids were examined, and only baicalein (Ki of 0.183 µM) is identified as a potent in vitro GLOI inhibitor. X-ray crystallographic analysis reveals that baicalein chelates with the catalytic Zn(2+) via its characteristic C6/C7 hydroxyl groups. The coordination ability of flavonoids, and therefore their ability to inhibit GLOI, is determined by the Zn(2+) coordination geometry, the rigid skeleton of flavonoids and the geometry of the hydrophobic cavity of the GLOI active site. This structural basis could be useful in predicting GLOI inhibition of other natural polyphenols. PMID:26268338

  18. 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.

  19. 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 ? ? 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 (? ? 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.

  20. 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.

  1. CASE STUDY -- LEAN 94-02: A Case Study of Self-Directed Work Teams at Boeing Defense and Space Group - Corinth

    E-print Network

    Klein, Janice

    1994-02-24

    Boeing Defense & Space Group - Corinth (BD&SG-C) is a self-directed team based unionized facility in the defense and commercial aircraft industry. The plant was a greenfield start-up in 1987. Due to the nature of the defense ...

  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

    ... 36 Parks, Forests, and Public Property 3 2012-07-01 2012-07-01 false What spaces in the National Archives Building are available for use by non-NARA groups and organizations? 1280.74 Section 1280.74 Parks, Forests, and Public Property NATIONAL ARCHIVES AND RECORDS ADMINISTRATION NARA FACILITIES USE OF NARA FACILITIES What Rules Apply to Use...

  3. 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, 2012 CFR

    2012-07-01

    ... 36 Parks, Forests, and Public Property 3 2012-07-01 2012-07-01 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 OF NARA FACILITIES What Rules Apply to...

  4. 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

  5. Synthesis, capillary crystallization and preliminary joint X-ray and neutron crystallographic study of Z-DNA without polyamine at low pH.

    PubMed

    Langan, Paul; Li, Xinmin; Hanson, B Leif; Coates, Leighton; Mustyakimov, Marat

    2006-05-01

    In order to crystallographically study the hydration of the major groove (convex surface) of Z-DNA, the oligonucleotide d(CGCGCG) has been synthesized. Single crystals were grown by vapor diffusion using the hanging-drop and sitting-drop methods for X-ray studies and by batch crystallization and evaporation within silicon tubes for neutron studies. Hexagonal crystals were obtained without the use of duplex-stabilizing polyamines and at an acid pH. X-ray data collected at room temperature (1.5 angstroms resolution; unit-cell parameters a = 17.90, b = 30.59, c = 44.61 angstroms) and at 100 K (1 angstroms resolution; a = 17.99, b = 30.98, c = 44.07 angstroms) and neutron data collected at room temperature (1.6 angstroms resolution; a = 18.00, b = 31.16, c = 44.88 angstroms) indicate that the DNA is in the Z-form packing in space group P2(1)2(1)2(1). PMID:16682774

  6. 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.

  7. Cloning, expression, purification, crystallization and preliminary crystallographic analysis of selenomethionine-labelled KaiC-like protein PH0186 from Pyrococcus horikoshii OT3

    SciTech Connect

    Ming, Hua; Miyazono, Ken-ichi; Tanokura, Masaru

    2007-04-01

    Preliminary crystallographic analysis of KaiC-like protein PH0186 from Pyrococcus horikoshii OT3 is reported. KaiC is the central protein in the circadian-clock system of cyanobacteria. A selenomethionine-labelled KaiC-homologous protein from Pyrococcus horikoshii OT3 (PH0186; 28 kDa) was crystallized by the sitting-drop vapour-diffusion method using ethanol as a precipitant. The crystals diffracted X-rays to beyond 2.0 Å resolution using a synchrotron-radiation source. The space group of the crystals was determined to be C2, with unit-cell parameters a = 173.7, b = 51.8, c = 97.5 Å, ? = 122.8°. The crystal contains three molecules in the asymmetric unit (V{sub M} = 2.2 Å{sup 3} Da{sup ?1}) and has a solvent content of 43.5%. Sixfold noncrystallographic symmetry was identified from self-rotation calculations, assuming the presence of a hexamer in the crystal.

  8. X-ray crystallographic characterization of rhesus macaque MHC Mamu-A*02 complexed with an immunodominant SIV-Gag nonapeptide

    SciTech Connect

    Feng, Youjun; Qi, Jianxun; Zhang, Huimin; Wang, Jinzi; Liu, Jinhua; Jiang, Fan; Gao, Feng

    2006-01-01

    X-ray crystallographic characterization of rhesus macaque MHC Mamu-A*02 complexed with an immunodominant SIV-Gag nonapeptide. Simian immunodeficiency virus (SIV) in the rhesus macaque is regarded as a classic animal model, playing a crucial role in HIV vaccine strategies and therapeutics by characterizing various cytotoxic T-lymphocyte (CTL) responses in macaque monkeys. However, the availability of well documented structural reports focusing on rhesus macaque major histocompatibility complex class I (MHC I) molecules remains extremely limited. Here, a complex of the rhesus macaque MHC I molecule (Mamu-A*02) with human ?{sub 2}m and an immunodominant SIV-Gag nonapeptide, GESNLKSLY (GY9), has been crystallized. The crystal diffracts X-rays to 2.7 Å resolution and belongs to space group C2, with unit-cell parameters a = 124.11, b = 110.45, c = 100.06 Å, and contains two molecules in the asymmetric unit. The availability of the structure, which is being solved by molecular replacement, will provide new insights into rhesus macaque MHC I (Mamu-A*02) presenting pathogenic SIV peptides.

  9. 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 (?-d-glucosylpyranosyl-1,1-d-fructofuranose) and isomaltulose (?-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, ? = 67.5, ? = 73.1, ? = 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, ? = 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.

  10. Expression, crystallization and preliminary X-ray crystallographic analysis of XometC, a cystathionine ?-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 ?-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 ?-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%.

  11. 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. PMID:16508103

  12. 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 (?-d-glucosylpyranosyl-1,1-d-fructofuranose) and isomaltulose (?-­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, ? = 67.5, ? = 73.1, ? = 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, ? = 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

  13. The use of Fourier reverse transforms in crystallographic phase refinement

    SciTech Connect

    Ringrose, S.

    1997-10-08

    Often a crystallographer obtains an electron density map which shows only part of the structure. In such cases, the phasing of the trial model is poor enough that the electron density map may show peaks in some of the atomic positions, but other atomic positions are not visible. There may also be extraneous peaks present which are not due to atomic positions. A method for determination of crystal structures that have resisted solution through normal crystallographic methods has been developed. PHASER is a series of FORTRAN programs which aids in the structure solution of poorly phased electron density maps by refining the crystallographic phases. It facilitates the refinement of such poorly phased electron density maps for difficult structures which might otherwise not be solvable. The trial model, which serves as the starting point for the phase refinement, may be acquired by several routes such as direct methods or Patterson methods. Modifications are made to the reverse transform process based on several assumptions. First, the starting electron density map is modified based on the fact that physically the electron density map must be non-negative at all points. In practice a small positive cutoff is used. A reverse Fourier transform is computed based on the modified electron density map. Secondly, the authors assume that a better electron density map will result by using the observed magnitudes of the structure factors combined with the phases calculated in the reverse transform. After convergence has been reached, more atomic positions and less extraneous peaks are observed in the refined electron density map. The starting model need not be very large to achieve success with PHASER; successful phase refinement has been achieved with a starting model that consists of only 5% of the total scattering power of the full molecule. The second part of the thesis discusses three crystal structure determinations.

  14. 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.

  15. Crystallization and crystallographic analysis of Bacillus subtilis xylanase C

    PubMed Central

    St John, Franz J.; Godwin, David K.; Preston, James F.; Pozharski, Edwin; Hurlbert, Jason C.

    2009-01-01

    The recent biochemical characterization of the xylanases of glycosyl hydrolase family 5 (GH 5) has identified a distinctive endo mode of action, hydrolyzing the ?-1,4 xylan chain at a specific site directed by the position of an ?-1,2-linked glucuronate moiety. Xylanase C (XynC), the GH 5 xylanase from Bacillus subtilis 168, has been cloned, overexpressed and crystallized. Initial data collection was performed and a preliminary model has been built into a low-quality 2.7?Å resolution density map. The crystals belonged to the primitive monoclinic space group P21. Further screening identified an additive that resulted in large reproducible crystals. This larger more robust crystal form belonged to space group P21212 and a resulting data set has been processed to 1.64?Å resolution. This will be the second structure to be solved from this unique xylanase family and the first from a Gram-positive bacterium. This work may help to identify the structural determinants that allow the exceptional specificity of this enzyme and the role it plays in the biological depolymerization and processing of glucuronoxylan. PMID:19407387

  16. 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, &boldsymbol; ? } 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, &boldsymbol; ? } 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, ?) × ?* 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.

  17. 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. PMID:23546826

  18. 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.

  19. Crystallographic alignment of high density gallium nitridenanowire arrays

    SciTech Connect

    p_yang@uclink.berkeley.edu

    2004-04-06

    Single-crystalline, one-dimensional semiconductornanostructures are considered to be one of the critical building blocksfor nanoscale optoelectronics 1. Elucidation of the vapour-liquid-solidgrowth mechanism has already enabled precise control over nanowireposition and size 1, yet to date, no reports have demonstrated theability to choose from different crystallographic growth directions of ananowire array. Control over the nanowire growth direction is extremelydesirable, in that anisotropic parameters such as thermal and electricalconductivity, index of refraction, piezoelectric polarization, andbandgap may be used to tune the physical properties of nanowires madefrom a given material. Here we demonstrate the use of metal-organicchemical vapour deposition (MOCVD) and appropriate substrate selection tocontrol the crystallographic growth directions of high-density arrays ofgallium nitride nanowires with distinct geometric and physicalproperties. Epitaxial growth of wurtzite gallium nitride on (100)gamma-LiAlO2 and (111) MgO single crystalsubstratesres ulted in theselective growth of nanowires in the orthogonal [110]and [001]directions, exhibiting triangular and hexagonal cross-sections anddrastically different optical emission. The MOCVD process is entirelycompatible with the current GaN thin-film technology, which would lead toeasy scale-up and device integration.

  20. Crystallographic Study of the LUMI Intermediate of Squid Rhodopsin

    PubMed Central

    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. PMID:26024518

  1. Crystallographic and CD probing of ligand-induced conformational changes in a plant PR-10 protein.

    PubMed

    ?liwiak, Joanna; Dolot, Rafa?; Michalska, Karolina; Szpotkowski, Kamil; Bujacz, Grzegorz; Sikorski, Micha?; Jaskolski, Mariusz

    2016-01-01

    Plant pathogenesis-related class 10 (PR-10) proteins are a family of abundant proteins initially identified as elements of the plant defense system. The key structural feature suggesting PR-10 functionality is a huge hydrophobic cavity created in the protein interior by a scaffold composed of an extended ?-sheet wrapped around a long and flexible C-terminal ?-helix. Several crystallographic and NMR studies have shown that the cavity can accommodate a variety of small molecule ligands, including phytohormones. The article describes ?1.3Å resolution crystal structures of a Lupinus luteus PR-10 isoform LlPR-10.1A, in its free form and in complex with trans-zeatin, a naturally occurring plant hormone belonging to the cytokinin group. Moreover we present the structure of the same protein where the saturation with zeatin is not complete. This set of three crystal structures allows us to track the structural adaptation of the protein upon trans-zeatin docking, as well as the sequence of the ligand-binding events, step-by-step. In addition, titration of LlPR-10.1A with trans-zeatin monitored in solution by CD spectra, confirmed the pattern of structural adaptations deduced from the crystallographic studies. The ligand-biding mode shows no similarity to other zeatin complexes of PR-10 proteins. The present work, which describes the first atomic models of the same PR-10 protein with and without a physiological ligand, reveals that the conformation of LlPR-10.1A undergoes a significant structural rearrangement upon trans-zeatin binding. PMID:26644353

  2. 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.

  3. Similar quartz crystallographic textures in rocks of continental earth's crust (by neutron diffraction data): III. Relation of quartz texture types with means and conditions of texture formation

    SciTech Connect

    Nikitin, A. N. Ivankina, T. I.; Ullemeyer, K.; Vasin, R. N.

    2008-09-15

    Examples of different rocks collected in different regions of the continental earth's crust are presented. Groups of quartz crystallographic textures of the same type are selected for these rocks. The relationship between the types of textures and the physical means and conditions of their formation is analyzed. The effect of the {alpha}-{beta} phase transition in quartz on the texture transformations in rocks is considered.

  4. Crystals of the Arp2/3 complex in two new space groups with structural information about actin-related protein 2 and potential WASP binding sites.

    PubMed

    Jurgenson, Christopher T; Pollard, Thomas D

    2015-09-01

    Co-crystals of the bovine Arp2/3 complex with the CA motif from N-WASP in two new space groups were analyzed by X-ray diffraction. The crystals in the orthorhombic space group P212121 contained one complex per asymmetric unit, with unit-cell parameters a = 105.48, b = 156.71, c = 177.84?Å, and diffracted to 3.9?Å resolution. The crystals in the tetragonal space group P41 contained two complexes per asymmetric unit, with unit-cell parameters a = b = 149.93, c = 265.91?Å, and diffracted to 5.0?Å resolution. The electron-density maps of both new crystal forms had densities for small segments of subdomains 1 and 2 of Arp2. Both maps had density at the binding site on Arp3 for the C-terminal EWE tripeptide from N-WASP and a binding site proposed for the C motif of N-WASP in the barbed-end groove of Arp2. The map from the tetragonal crystal form had density near the barbed end of Arp3 that may correspond to the C helix of N-WASP. The noise levels and the low resolution of the maps made the assignment of specific molecular structures for any of these CA peptides impossible. PMID:26323303

  5. 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.

  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. Homotheties of a Class of Spherically Symmetric Space-Times Admitting G_3 as Maximal Isometry Group

    E-print Network

    M. Kashif Habib; Daud Ahmad

    2015-04-01

    In this article, for a subclass of the spherically symmetric spacetimes admitting G3 as the isometry groups, the metrics along with their corresponding homotheties are found without imposing any restriction on the stress energy tensor.

  8. Crystallographic Image Processing Software for Scanning Probe Microscopists

    NASA Astrophysics Data System (ADS)

    Plachinda, Pavel; Moon, Bill; Moeck, Peter

    2010-03-01

    Following the common practice of structural electron crystallography, scanning probe microscopy (SPM) images can be processed ``crystallographically'' [1,2]. An estimate of the point spread function of the SPM can be obtained and subsequently its influence removed from the images. Also a difference Fourier synthesis can be calculated in order to enhance the visibility of structural defects. We are currently in the process of developing dedicated PC-based software for the wider SPM community. [4pt] [1] P. Moeck, B. Moon Jr., M. Abdel-Hafiez, and M. Hietschold, Proc. NSTI 2009, Houston, May 3-7, 2009, Vol. I (2009) 314-317, (ISBN: 978-1-4398-1782-7). [0pt] [2] P. Moeck, M. Toader, M. Abdel-Hafiez, and M. Hietschold, Proc. 2009 International Conference on Frontiers of Characterization and Metrology for Nanoelectronics, May 11-14, 2009, Albany, New York, Best Paper Award

  9. Crystallographic data processing for free-electron laser sources.

    PubMed

    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 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. PMID:23793149

  10. A study of space station needs, attributes and architectural options. Final briefing: Cost working group discussion session

    NASA Technical Reports Server (NTRS)

    1983-01-01

    The economic factors involved in the design and utilization of the space station are investigated. Topics include the economic benefits associated with research and production, the orbit transfer vehicle, and satellite servicing. Program costs and design options are examined. The possibilities of financing from the private sector are discussed.

  11. 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…

  12. Using Innovative Outliers to Detect Discrete Shifts in Dynamics in Group-Based State-Space Models

    ERIC Educational Resources Information Center

    Chow, Sy-Miin; Hamaker, Ellen L.; Allaire, Jason C.

    2009-01-01

    Outliers are typically regarded as data anomalies that should be discarded. However, dynamic or "innovative" outliers can be appropriately utilized to capture unusual but substantively meaningful shifts in a system's dynamics. We extend De Jong and Penzer's 1998 approach for representing outliers in single-subject state-space models to a…

  13. Existence of new nonlocal field theory on noncommutative space and spiral flow in renormalization group analysis of matrix models

    E-print Network

    Shoichi Kawamoto; Tsunehide Kuroki

    2015-06-17

    In the previous study, we formulate a matrix model renormalization group based on the fuzzy spherical harmonics with which a notion of high/low energy can be attributed to matrix elements, and show that it exhibits locality and various similarity to the usual Wilsonian renormalization group of quantum field theory. In this work, we continue the renormalization group analysis of a matrix model with emphasis on nonlocal interactions where the fields on antipodal points are coupled. They are indeed generated in the renormalization group procedure and are tightly related to the noncommutative nature of the geometry. We aim at formulating renormalization group equations including such nonlocal interactions and finding existence of nontrivial field theory with antipodal interactions on the fuzzy sphere. We find several nontrivial fixed points and calculate the scaling dimensions associated with them. We also consider the noncommutative plane limit and then no consistent fixed point is found. This contrast between the fuzzy sphere limit and the noncommutative plane limit would be manifestation in our formalism of the claim given by Chu, Madore and Steinacker that the former does not have UV/IR mixing, while the latter does.

  14. X-ray crystallographic analysis of inhibition of endothiapepsin by cyclohexyl renin inhibitors.

    PubMed

    Cooper, J; Quail, W; Frazao, C; Foundling, S I; Blundell, T L; Humblet, C; Lunney, E A; Lowther, W T; Dunn, B M

    1992-09-01

    The crystal structures of endothiapepsin, a fungal aspartic proteinase (EC 3.4.23.6), cocrystallized with two oligopeptide renin inhibitors, PD125967 and PD125754, have been determined at 2.0-A resolution and refined to R-factors of 0.143 and 0.153, respectively. These inhibitors, which are of the hydroxyethylene and statine types, respectively, possess a cyclohexylalanine side chain at P1 and have interesting functionalities at the P3 position which, until now, have not been subjected to crystallographic analysis. PD125967 has a bis(1-naphthylmethyl)acetyl residue at P3, and PD125754 possesses a hydroxyethylene analogue of the P3-P2 peptide bond for proteolytic stability. The structures reveal that the S3 pocket accommodates one naphthyl ring with conformational changes of the Asp 77 and Asp 114 side chains, the other naphthyl group residing in the S4 region. The P3-P2 hydroxyethylene analogue of PD125754 forms a hydrogen bond with the NH of Thr 219, thereby making the same interaction with the enzyme as the equivalent peptide groups of all inhibitors studied so far. The absence of side chains at the P2 and P1' positions of this inhibitor allows water molecules to occupy the respective pockets in the complex. The relative potencies of PD125967 and PD125754 for endothiapepsin are consistent with the changes in solvent-accessible area which take place on inhibitor binding. PMID:1525155

  15. 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.

  16. X-ray crystallographic and kinetic investigations of 6-sulfamoyl-saccharin as a carbonic anhydrase inhibitor.

    PubMed

    Alterio, V; Tanc, M; Ivanova, J; Zalubovskis, R; Vozny, I; Monti, S M; Di Fiore, A; De Simone, G; Supuran, C T

    2015-04-01

    6-Sulfamoyl-saccharin was investigated as an inhibitor of 11 ?-carbonic anhydrase (CA, EC 4.2.1.1) isoforms of human (h) origin, hCA I-XIV, and X-ray crystallographic data were obtained for its adduct with hCA II, the physiologically dominant isoform. This compound possesses two potential zinc-binding groups, the primary sulfamoyl one and the secondary, acylatedsulfonamide. Saccharin itself binds to the Zn(II) ion from the CA active site coordinating with this last group, in deprotonated (SO2N(-)CO) form. Here we explain why 6-sulfamoyl-saccharin, unlike saccharin, binds to the metal ion from the hCA II active site by its primary sulfonamide moiety and not the secondary one as saccharin itself. Our study is useful for shedding new light to the structure-based drug design of isoform-selective CA inhibitors of the sulfonamide type. PMID:25733161

  17. Human 17?-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 17?-hydroxysteroid dehydrogenase (17?-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)/?-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 17?-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 17?-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 17?-HSD1 complexed with various ligands. This method provides ideal conditions for growing complex crystals, with ligands such as 20?-hydroxysteroid progesterone, testosterone and 17?-methyl-estradiol-NADP +. Several complex structures have been determined with reliable electronic density of the bound ligands.

  18. Crystallographic preferred orientations may develop in nanocrystalline materials on fault planes due to surface energy interactions

    NASA Astrophysics Data System (ADS)

    Toy, Virginia G.; Mitchell, Thomas M.; Druiventak, Anthony; Wirth, Richard

    2015-09-01

    A layer of substantially noncrystalline material, composed of partially annealed nanopowder with local melt, was experimentally generated by comminution during ˜1.5 mm total slip at ˜2.5 × 10-6 m s-1, Pconf ˜ 0.5 GPa, and 450°C or 600°C, on saw cut surfaces in novaculite. The partially annealed nanopowder comprises angular grains mostly 5-200 nm diameter in a variably dense packing arrangement. A sharp transition from wall rock to partially annealed nanopowder illustrates that the nanopowder effectively localizes shear, consistent with generation of nanoparticles during initial fragmentation, not by progressive grain size reduction. Dislocation densities in nanopowder grains or immediate wall rock are not significantly high, but there are planar plastic defects spaced at 5-200 nm parallel to the host quartz grain's basal plane. We propose these plastic defects developed into through-going fractures to generate nanocrystals. The partially annealed nanopowder has a crystallographic preferred orientation (CPO) that we hypothesize developed due to surface energy interactions to maximize coincident site lattices (CSL) during annealing. This mechanism may also have generated CPOs recently described in micro/nanocrystalline calcite fault gouges.

  19. 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 pyrolytic graphite monochromator and a 250-micron pinhole collimator, operating at a power of 3.15 kW (current of 70 mA at an accelerating potential of 45 kV). The flux of collimated Cu K radiation in this system was found to be approximately 16 times that in the rotatinganode system. Data on x-ray diffraction from crystals of tetragonal form of lysozyme (protein) in this system were found to be of high quality and to be reducible by use of standard crystallographic software.

  20. Preliminary crystallographic analysis of sugar cane phosphoribosylpyrophosphate synthase

    SciTech Connect

    Napolitano, H. B.; Sculaccio, S. A.; Thiemann, O. H.; Oliva, G.

    2005-01-01

    X-ray diffraction data have been collected from crystals of recombinant sugar cane phosphoribosylpyrophosphate synthase (PRS) and analysis has revealed its quaternary structure, localizing this PRS into the class of enzymes forming an hexameric oligomer of 223 kDa. Phosphoribosylpyrophosphate synthases (PRS; EC 2.7.6.1) are enzymes that are of central importance in several metabolic pathways in all cells. The sugar cane PRS enzyme contains 328 amino acids with a molecular weight of 36.6 kDa and represents the first plant PRS to be crystallized, as well as the first phosphate-independent PRS to be studied in molecular detail. Sugar cane PRS was overexpressed in Escherichia coli, purified and crystallized using the hanging-drop vapour-diffusion method. Using X-ray diffraction experiments it was determined that the crystals belong to the orthorhombic system, with space group P2{sub 1}2{sub 1}2 and unit-cell parameters a = 213.2, b = 152.6, c = 149.3 Å. The crystals diffract to a maximum resolution of 3.3 Å and a complete data set to 3.5 Å resolution was collected and analysed.

  1. 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, ? = 90.00, ? = 125.40, ? = 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%.

  2. 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, ? = ? = 90, ? = 120°. Three molecules were predicted to be present in the asymmetric unit from a calculated self-rotation function.

  3. Crystallographic analysis of archaeal ribosomal protein L11.

    PubMed

    Mitroshin, Ivan; Garber, Maria; Gabdulkhakov, Azat

    2015-08-01

    Ribosomal protein L11 is an important part of the GTPase-associated centre in ribosomes of all organisms. L11 is a highly conserved two-domain ribosomal protein. The C-terminal domain of L11 is an RNA-binding domain that binds to a fragment of 23S rRNA and stabilizes its structure. The complex between L11 and 23S rRNA is involved in the GTPase activity of the translation elongation and release factors. Bacterial and archaeal L11-rRNA complexes are targets for peptide antibiotics of the thiazole class. To date, there is no complete structure of archaeal L11 owing to the mobility of the N-terminal domain of the protein. Here, the crystallization and X-ray analysis of the ribosomal protein L11 from Methanococcus jannaschii are reported. Crystals of the native protein and its selenomethionine derivative belonged to the orthorhombic space group I222 and were suitable for structural studies. Native and single-wavelength anomalous dispersion data sets have been collected and determination of the structure is in progress. PMID:26249704

  4. Calcium Phosphate Bioceramics with Tailored Crystallographic Texture for Controlling Cell Adhesion

    E-print Network

    Rohrer, Gregory S.

    Calcium Phosphate Bioceramics with Tailored Crystallographic Texture for Controlling Cell Adhesion phosphate coatings produced by pulsed laser deposition was investigated using an X-ray pole. INTRODUCTION The excellent biocompatibility and bioactivity of calcium phosphate nanostructured surfaces offer

  5. Crystallographic flat origami with three flat foldability types of the generating unit

    NASA Astrophysics Data System (ADS)

    Taganap, Eduard C.; De Las Peñas, Ma. Louise Antonette N.; Rapanut, Teofina A.

    2014-06-01

    In this paper, we determine crystallographic flat origami from a crease pattern having three flat foldability types of its generating unit. In particular, we consider crease patterns arising from Archimedean tilings via the hinged tiling method.

  6. 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.

  7. 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

  8. Crystallographic Image Processing for Atomic Force and Scanning Tunneling Microscopists

    NASA Astrophysics Data System (ADS)

    Moon, Bill; Plachinda, Pavel; Straton, Jack; Moeck, Peter

    2010-03-01

    Crystallographic image processing of atomic force and scanning tunneling microscopy [1] images from 2D periodic and preferentially highly symmetric calibration samples is demonstrated and leads to estimates of the prevailing point spread function of the microscopes. Such a point spread function is valid for one scanning probe tip at a time and the corresponding set of experimental conditions. It can subsequently be utilized to correct for all kinds of geometric distortions including the effects of a blunt scanning probe tip, image bow, and image tilt. The image to be corrected does not even need to possess 2D periodicity. The only condition is that it needs to be recorded with the same microscope under essentially the same experimental conditions and with the same scanning probe tip. [4pt] [1] P. Moeck, B. Moon Jr., M. Abdel-Hafiez, and M. Hietschold, Proc. NSTI 2009, Houston, May 3-7, 2009, Vol. I (2009) 314-317, (ISBN: 978-1-4398-1782-7).

  9. 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 ?-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.

  10. 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

  11. Towards automated crystallographic structure refinement with phenix.refine

    PubMed Central

    Afonine, Pavel V.; Grosse-Kunstleve, Ralf W.; Echols, Nathaniel; Headd, Jeffrey J.; Moriarty, Nigel W.; Mustyakimov, Marat; Terwilliger, Thomas C.; Urzhumtsev, Alexandre; Zwart, Peter H.; Adams, Paul D.

    2012-01-01

    phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. It has several automation features and is also highly flexible. Several hundred parameters enable extensive customizations for complex use cases. Multiple user-defined refinement strategies can be applied to specific parts of the model in a single refinement run. An intuitive graphical user interface is available to guide novice users and to assist advanced users in managing refinement projects. X-ray or neutron diffraction data can be used separately or jointly in refinement. phenix.refine is tightly integrated into the PHENIX suite, where it serves as a critical component in automated model building, final structure refinement, structure validation and deposition to the wwPDB. This paper presents an overview of the major phenix.refine features, with extensive literature references for readers interested in more detailed discussions of the methods. PMID:22505256

  12. 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.

  13. 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.

  14. Crystallographic and magnetic properties of the spinel-type ferrites ZnxCo1-xFe2O4 (0.0 ? x ? 0.75)

    NASA Astrophysics Data System (ADS)

    Azad, A. K.; Zakaria, A. K. M.; Jewel, Md. Yusuf; Khan, Abu Saeed; Yunus, S. M.; Kamal, I.; Datta, T. K.; Eriksson, S.-G.

    2015-05-01

    Ultrahigh frequencies (UHF) have applications in signal and power electronics to minimize product sizes, increase production quantity and lower manufacturing cost. In the UHF range of 300 MHz to 3 GHz, ferrimagnetic iron oxides (ferrites) are especially useful because they combine the properties of a magnetic material with that of an electrical insulator. Ferrites have much higher electrical resistivity than metallic ferromagnetic materials, resulting in minimization of the eddy current losses, and total penetration of the electromagnetic (EM) field. Hence ferrites are frequently applied as circuit elements, magnetic storage media like read/write heads, phase shifters and Faraday rotators. The electromagnetic properties of ferrites are affected by operating conditions such as field strength, temperature and frequency. The spinel system ZnxCo1-xFe2O4 (x=0.0, 0.25, 0.50 and 0.75) has been prepared by the standard solid state sintering method. X-ray and neutron powder diffraction measurements were performed at room temperature. Neutron diffraction data analysis confirms the cubic symmetry corresponding to the space group Fd3m. The distribution of three cations Zn2+, Co2+ and Fe3+ over the spinel lattice and other crystallographic parameters like lattice constant, oxygen position parameter, overall temperature factor and occupancies of different ions in different lattice sites for the samples have been determined from the analysis of neutron diffraction data. The lattice constant increases with increasing Zn content in the system. The magnetic structure was found to be ferrimagnetic for the samples with x?0.50. Magnetization measurements show that with the increase of Zn content in the system the value of saturation magnetization first increases and then decreases. The variation of the magnetic moment with Zn substitution has been discussed in terms of the distribution of magnetic and non-magnetic ions over the A and B sub-lattices and their exchange coupling.

  15. 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).

  16. 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.

  17. Classical group theory adapted to the mechanism of Pt3Ni nanoparticle growth: the role of W(CO)6 as the "shape-controlling" agent.

    PubMed

    Radtke, M; Ignaszak, A

    2016-01-01

    Classical group theory was applied to prove the Pt3Ni crystallographic transformation from Platonic cubic to Archimedean cuboctahedral structures and the formation of Pt3Ni polypods. The role of W(CO)6 as a shape-controlling agent is discussed with respect to the crystallographic features of the clusters and superstructures generated as control samples. PMID:26608555

  18. Effect of increase in orientational order of lipid chains and head group spacing on non steroidal anti-inflammatory drug induced membrane fusion.

    PubMed

    Roy, Sutapa Mondal; Bansode, Amol S; Sarkar, Munna

    2010-12-21

    Membrane fusion is a key event in many biological processes. The fusion process, both in vivo and in vitro, is induced by different agents which include mainly proteins and peptides. For protein- and peptide-mediated membrane fusion, conformational reorganization serves as a driving force. Small drug molecules do not share this advantage; hence, drug induced membrane fusion occurring in absence of any other fusogenic agent and at physiologically relevant concentration of the drugs is a very rare event. To date, only three drugs, namely, meloxicam (Mx), piroxicam (Px), and tenoxicam (Tx), belonging to the oxicam group of non steroidal anti-inflammatory drugs (NSAIDs), have been shown by us to induce fusion at very low drug to lipid ratio without the aid of any other fusogenic agent. In our continued effort to understand the interplay of different physical and chemical parameters of both the participating drugs and the membrane on the mechanism of this drug induced membrane fusion, we present here the effect of increase in orientational order of the lipid chains and increase in head group spacing. This is achieved by studying the effect of low concentration cholesterol (<10 mol %) at temperatures above the chain-melting transition. Low concentration cholesterol (<10 mol %), above the gel to fluid transition temperature, is mainly known to increase orientational order of the lipid chains and increase head group spacing. To isolate the effect of these parameters, small unilameller vesicles (SUVs) formed by dimyristoylphosphatidylcholine (DMPC) with an average diameter of 50-60 nm were used as simple model membranes. Fluorescence assays were used to probe the time dependence of lipid mixing, content mixing, and leakage and also used to determine the partitioning of the drugs in the membrane bilayer. Differential scanning calorimetry (DSC) was used to study the effect of drugs in the presence of cholesterol on the chain-melting temperature which reflects the fluidization effect of the hydrophobic tail region of the bilayer. Our results show contradictory effect of low concentration cholesterol on the fusion induced by the three drugs, which has been explained by parsing the effect of orientational order and increase in head group spacing on the fusion process. PMID:21114267

  19. Braid groups of imprimitive reflection groups

    E-print Network

    Digne, François

    6/5/2012 1 Braid groups of imprimitive reflection groups Ruth Corran Cap Hornu May 30, 2012 Finite complex reflection groups V a vector space over C with dim(V) = r. A complex reflection s is a non) is the reflection hyperplane for the reflection s A (finite) complex reflection group W is a (finite) group

  20. Energetic, crystallographic and diffusion characteristics of hydrogen isotopes in iron

    NASA Astrophysics Data System (ADS)

    Sivak, A. B.; Sivak, P. A.; Romanov, V. A.; Chernov, V. M.

    2015-06-01

    Energetic, crystallographic and diffusion characteristics of various interstitial configurations of H atoms and their complexes with self-point defects (SIA - self-interstitial atom, V - vacancy) in bcc iron have been calculated by molecular statics and molecular dynamics using Fe-H interatomic interaction potential developed by Ramasubramaniam et al. (2009) and modified by the authors of the present work and Fe-Fe matrix potential M07 developed by Malerba et al. (2010). The most energetically favorable configuration of an interstitial H atom is tetrahedral configuration. The energy barrier for H atom migration is 0.04 eV. The highest binding energy of all the considered complexes "vacancy - H atom" and "SIA - H atom" is 0.54 and 0.15 eV, respectively. The binding energy of H atom with edge dislocations in slip systems <1 1 1>{1 1 0}, <1 1 1>{1 1 2}, <1 0 0>{1 0 0}, <1 0 0>{1 1 0} is 0.32, 0.30, 0.45, 0.54 eV, respectively. The binding energy of H atom in VHn complexes (n = 1 … 15) decreases from 0.54 to 0.35 eV with increasing of n from 1 to 6. At n > 6, it decreases to ?0.1 eV. The temperature dependences of hydrogen isotopes (P, D, T) diffusivities have been calculated for the temperature range 70-1800 K. Arrhenius-type dependencies describe the calculated data at temperatures T < 100 K. At T > 250 K, the temperature dependencies of the diffusivities DP, DD, DT have a parabolic form. The diffusivities of H isotopes are within 10% at room temperature. The isotope effect becomes stronger at higher temperatures, e.g., ratios DP/DD and DP/DT at 1800 K equal 1.23 and 1.40, respectively.

  1. 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 calcination is attained. Our analysis shows that the main mechanism responsible for the increase of CaO crystallite size (and thus for undermining the reactivity of the CaO) under high CO2 partial pressure is enhanced aggregation, whereas CaO sintering is relatively less relevant, as would be expected for calcination temperatures well below the Tamman temperature. PMID:26235797

  2. Crystallization and preliminary X-ray crystallographic analysis of the cysteine protease inhibitor clitocypin

    SciTech Connect

    Galeša, Katja; Brzin, Jože; Saboti?, 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, ? = 104°. An inability to achieve isomorphism forced the use of MAD and SAD phasing methods. Phasing is in progress.

  3. N-(tert-butoxycarbonyl)-?-aminoisobutyryl-?-aminoisobutyric acid methyl ester: two polymorphic forms in the space group P2(1)/n.

    PubMed

    Gebreslasie, Hadgu Girmay; Jacobsen, Øyvind; Görbitz, Carl Henrik

    2011-08-01

    The title compound (systematic name: methyl 2-{2-[(tert-butoxycarbonyl)amino]-2-methylpropanamido}-2-methylpropanoate), C(14)H(26)N(2)O(5), (I), crystallizes in the monoclinic space group P2(1)/n in two polymorphic forms, each with one molecule in the asymmetric unit. The molecular conformation is essentially the same in both polymorphs, with the ?-aminoisobutyric acid (Aib) residues adopting ? and ? values characteristic of ?-helical and mixed 3(10)- and ?-helical conformations. The helical handedness of the C-terminal residue (Aib2) is opposite to that of the N-terminal residue (Aib1). In contrast to (I), the closely related peptide Boc-Aib-Aib-OBn (Boc is tert-butoxycarbonyl and Bn is benzyl) adopts an ?(L)-P(II) backbone conformation (or the mirror image conformation). Compound (I) forms hydrogen-bonded parallel ?-sheet-like tapes, with the carbonyl groups of Aib1 and Aib2 acting as hydrogen-bond acceptors. This seems to represent an unusual packing for a protected dipeptide containing at least one ?,?-disubstituted residue. PMID:21817793

  4. 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 with a thorough scientific investigation of the polar region while allowing the ability to demonstrate and validate the systems needed to take humans on more ambitious lunar exploration excursions. The ISECG Reference Architecture for Human Lunar Exploration serves as a model for future cooperation and is documented in a summary report and a comprehensive document that also describes the collaborative international process that led to its development. ISECG plans to continue with architecture studies such as this to examine an open transportation architecture and other destinations, with expanded participation from ISECG agencies, as it works to inform international partnerships and advance the Global Exploration Strategy.

  5. Space Research Centre Space Research Centre

    E-print Network

    Banaji,. Murad

    Space Research Centre Space Research Centre www.src.le.ac.uk #12;2 University of Leicester · DeLivering over five DecaDes of space science anD instrUmentation expertise... Welcome to the SRC The Space Research Centre's (SRC) programme has two main foci: the Space Science and Instrumentation (SSI) Group

  6. 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

  7. Preliminary X-ray crystallographic analysis of glutathione transferase zeta 1 (GSTZ1a-1a)

    SciTech Connect

    Boone, Christopher D.; Zhong, Guo; Smeltz, Marci; James, Margaret O. McKenna, Robert

    2014-01-21

    Crystals of glutathione transferase zeta 1 were grown and shown to diffract X-rays to 3.1 Å resolution. They belonged to space group P1, with unit-cell parameters a = 42.0, b = 49.6, c = 54.6 Å, ? = 82.9, ? = 69.9, ? = 73.4°.

  8. Georae M. Bodner I The Introductionof Crystallographic Thomas Greenbowe

    E-print Network

    Bodner, George M.

    featuresof ionic solids A. Cations and anions differ in size 6. Cations occupy the space leHaver in an array of spherical anions with An Introductionto the Structuresof CrystallineSolids I. Extendedarravs of mherss of anions C. Anions need not touch but may occupy positions of an extended arm"-. .-, 0. Cationstouchanions

  9. Refined X-ray Crystallographic Structure of the Poliovirus 3C Gene Product

    E-print Network

    Sia, Samuel K.

    repli- cative initiation complex where it speci®cally recognizes and binds the RNA stem-loop structure of infected host cells and produces a large polyprotein (2207 amino acids) that is co isomorphous replacement anomolous signal; NCS, non-crystallographic symmetry; HAV, hepatitis A virus; HRV 14

  10. Crystallographically aligned carbon nanotubes grown on few-layer graphene films.

    PubMed

    Hunley, D Patrick; Johnson, Stephen L; Stieha, Joseph K; Sundararajan, Abhishek; Meacham, Aaron T; Ivanov, Ilia N; Strachan, Douglas R

    2011-08-23

    Carbon nanotubes are grown on few-layer graphene films using chemical vapor deposition without a carbon feedstock gas. We find that the nanotubes show a striking alignment to specific crystal orientations of the few-layer graphene films. The nanotubes are oriented predominantly at 60 degree intervals and are offset 30 degrees from crystallographically oriented etch tracks, indicating alignment to the armchair axes of the few-layer graphene films. Nanotubes grown on various thicknesses of few-layer graphene under identical process conditions show that the thinnest films, in the sub-6 atomic layer regime, demonstrate significantly improved crystallographic alignment. Intricate crystallographic patterns are also observed having sharp kinks with bending radii less than the ?10 nm lateral resolution of the electron and atomic force microscopy used to image them. Some of these kinks occur independently without interactions between nanotubes while others result when two nanotubes intersect. These intersections can trap nanotubes between two parallel nanotubes resulting in crystallographic back and forth zigzag geometries. These interactions suggest a tip-growth mechanism such that the catalyst particles remain within several nanometers of the few-layer graphene surface as they move leaving a nanotube in their wake. PMID:21749089

  11. Crystallographic study of red fluorescent protein eqFP578 and its far-red variant

    E-print Network

    as being primarily responsible for the observed far-red shift of the emission maximum of Katushka relativeCrystallographic study of red fluorescent protein eqFP578 and its far-red variant Katushka reveals.org Abstract: The wild type red fluorescent protein eqFP578 (from sea anemone Entacmaea quadricolor, kex 5 552

  12. "Thesis" --2007/9/4 --19:13 --page i --#1 Crystallographic Orientation-and

    E-print Network

    Technische Universiteit Delft

    laser crystallization, µ-Czochralski (grain filter) process, Crystallographic orientation control, Thin-TFTs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6 1.2 Excimer-Laser Crystallization and the µ-Czochralski Process . . . . . . 6 1.2.1 Excimer-Laser Crystallization . . . . . . . . . . . . . . . . . . 6 1.2.2 The µ-Czochralski (Grain Filter) Process

  13. Effects of substrate crystallographic orientations on crystal growth and microstructure development in laser

    E-print Network

    DuPont, John N.

    Effects of substrate crystallographic orientations on crystal growth and microstructure development in laser surface-melted superalloy single crystals. Mathematical modeling of single-crystal growth model developed for single-crystalline solidification in laser surface melting (LSM) described in Part I

  14. Induction welding and heat treatment of steel pipes: evolution of crystallographic texture

    E-print Network

    Cambridge, University of

    ,2 and for the welding of steel pipes.3­5 This process enables high productivity in manufacturing pipes with differentInduction welding and heat treatment of steel pipes: evolution of crystallographic texture detrimental to toughness P. Yan*1 , O¨. E. Gu¨ngo¨r2 , P. Thibaux2 and H. K. D. H. Bhadeshia1 Steel welding

  15. Contribution to crystallographic slip assessment by means of topographic measurements achieved with atomic force microscopy

    SciTech Connect

    Kahloun, C.; Badji, R.; Bacroix, B.; Bouabdallah, M.

    2010-09-15

    In this paper, atomic force microscopy (AFM) is used to quantitatively characterize the plastic glide occurring during tensile deformation of a duplex 2205 stainless steel sample. We demonstrate that an appropriate treatment of the topographic image issued from AFM measurements allows precise and quantitative information about the characteristics of plastic deformation and especially the amount of crystallographic slip.

  16. Effect of pre-existing crystallographic preferred orientation on the rheology of Carrara marble

    E-print Network

    Skemer, Philip

    Effect of pre-existing crystallographic preferred orientation on the rheology of Carrara marble Available online 26 August 2014 Keywords: CPO Strain weakening Annealing Carrara marble Torsion experiments development to the strain weakening seen in Carrara marble samples during large strain torsion ex- periments

  17. Y O N A T H E T AL.. Crystallographic Studies of Protein Denaturation and Renaturation.

    E-print Network

    Yonath, Ada E.

    Y O N A T H E T AL.. Crystallographic Studies of Protein Denaturation and Renaturation. 2. Sodium Honig,* Anita Sielecki, and Wolfie Traub ABSTRACT: Cross-linked triclinic lysozyme was denatured with sodium dodecyl sulfate. Removal of the denaturant re- sulted in a refolding of the protein

  18. Magnetic-field-induced crystallographic texture enhancement in cold-deformed FePt nanostructured magnets

    E-print Network

    Garmestani, Hamid

    Magnetic-field-induced crystallographic texture enhancement in cold-deformed FePt nanostructured magnets B. Z. Cuia and K. Han National High Magnetic Field Laboratory, Florida State University Grenoble, France H. J. Schneider-Muntau National High Magnetic Field Laboratory, Florida State University

  19. 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.

  20. Local dynamics of proteins and DNA evaluated from crystallographic B factors

    SciTech Connect

    Schneider, Bohdan; Gelly, Jean-Christophe; Brevern, Alexandre G. de; ?erný, Ji?í

    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 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.

  1. 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

    ... What space in the National Archives at College Park is available for use...Washington, DC, Area? National Archives at College Park, Md § 1280.85 What space in the National Archives at College Park is available for...

  2. 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, near 13-16 GPa, the sample was laser heated to activate kinetics and transition to stishovite. Stishovite nucleated with (001) planes preferentially aligned perpendicular to compression. Increased preferred orientation during further compression up to 38 GPa is attributed to slip. Slip systems responsible were inferred from visco-plastic self-consistent modeling and are most likely basal and pyramidal slip at experimental conditions. Geodynamic models predict large strains due to convection in the mantle, and polycrystal plasticity simulations suggest strong preferred orientation. However, these models ignore interaction among phases, which is important for the lower mantle, estimated to be composed of ˜25% soft magnesiowustite (Mg,Fe)O and ˜70% harder Mg-perovskite (MgSiO3). How much preferred orientation develops as a result of large strains in the lower mantle depends on the volume percent ratios and arrangement of the two phases. If grains of the softer phase, MgO, become interconnected, they may act as a lubricant between grains of the harder phase, thereby absorbing most of the deformation. Alternatively, the soft phase may sit in pockets in between harder MgSiO 3 grains, and thus not be interconnected, leaving MgSiO3 to bear the load. In the former case, MgO will control the deformation, and in the later, MgSiO3, and the development of CPO in these two cases may greatly differ. To study CPO development in a two-phase system, deformation experiments were performed in the deformation-DIA (D-DIA, DIA being shortening of "diamond") at the APS while collecting X-ray diffraction patterns in situ. While the D-DIA offers more control over deformation conditions and temperature and can deform larger samples, resulting in better counting statistics than for DAC samples, it cannot reach pressures beyond 12 GPa or temperatures higher than 2000 K. Thus neighborite (NaMgF3) and halite (NaCl), which have the same structures and relative strengths as mantle minerals silicate-magnesium pervoskite (MgSiO3) and periclase (MgO) but deform more easily, were chosen a

  3. Purdue Nuclear and Many Body Theory Group (PNMBTG) Preprint PNMBTG-11--11 (November 2011) Invited paper presented at Topical Meeting of the 2012 Nuclear and Emerging Technologies for Space, the

    E-print Network

    Pyrak-Nolte, Laura J.

    nuclear fusion (BECNF) in micro/nano-scale metal particles [1-7]. The BECNF theory is based on a singlePurdue Nuclear and Many Body Theory Group (PNMBTG) Preprint PNMBTG-11--11 (November 2011) Invited paper presented at Topical Meeting of the 2012 Nuclear and Emerging Technologies for Space, the 43rd

  4. 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.

  5. Transgressive loop group extensions

    E-print Network

    Konrad Waldorf

    2015-04-27

    A central extension of the loop group of a Lie group is called transgressive, if it corresponds under transgression to a degree four class in the cohomology of the classifying space of the Lie group. Transgressive loop group extensions are those that can be explored by finite-dimensional, higher-categorical geometry over the Lie group. We show how transgressive central extensions can be characterized in a loop-group theoretical way, in terms of loop fusion and thin homotopy equivariance.

  6. 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.

  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. 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 ? on superstructural compression ??/?. On the basis of the analysis of the abovementioned diagrams, the equation ??=?f{sub 0}+f{sub 1}(??/?) 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.

  9. Crystallization and preliminary X-ray crystallographic studies of pig heart carbonyl reductase

    PubMed Central

    Aoki, Ken-ichi; Tanaka, Nobutada; Ishikura, Shuhei; Araki, Naoko; Imamura, Yorishige; Hara, Akira; Nakamura, Kazuo T.

    2006-01-01

    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 P42, 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 P41212, 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. PMID:17012807

  10. Crystallization and preliminary crystallographic analysis of two eukaryotic fructosyl peptide oxidases

    PubMed Central

    Ichiyanagi, Atsushi; Hirokawa, Kozo; Gomi, Keiko; Nakatsu, Toru; Kato, Hiroaki; Kajiyama, Naoki

    2013-01-01

    Fructosyl peptide oxidase (FPOX) catalyses the oxidation of ?-glycated dipeptides such as N ?-(1-deoxy-d-fructos-1-yl)-l-valyl-l-histidine (Fru-ValHis) and is used in the diagnosis of diabetes mellitus. Here, two thermostable mutants of FPOX, CFP-T7 and EFP-T5M, were crystallized by the sitting-drop vapour-diffusion method. The crystal of CFP-T7 belonged to the tetragonal space group P41212, with unit-cell parameters a = b = 110.09, c = 220.48?Å, and that of EFP-T5M belonged to the monoclinic space group P21, with unit-cell parameters a = 43.00, b = 230.05, c = 47.27?Å, ? = 116.99°. The crystals of CFP-T7 and EFP-T5M diffracted to 1.8 and 1.6?Å resolution, respectively. PMID:23385752

  11. Crystallization and preliminary crystallographic analysis of bacterial fructosyl amino acid oxidase

    PubMed Central

    Sakaue, Ryoichi; Nakatsu, Toru; Yamaguchi, Yoko; Kato, Hiroaki; Kajiyama, Naoki

    2005-01-01

    Bacterial fructosyl amino acid oxidase [fructosyl ?-l-amino acid:oxygen oxidoreductase (defructosylating); EC 1.5.3] has been crystallized by the hanging-drop vapour-diffusion technique using sodium citrate as the precipitant. Two types of crystals were grown: one type are rhombic prismatic yellow crystals that belong to space group C2 with unit-cell parameters a = 101.08, b = 63.36, c = 83.07?Å, ? = 108.80° and diffract to at least 1.8?Å resolution, while the second type are rod-like crystals that belong to space group P4122 or P4322 with unit-cell parameters a = b = 119.09, c = 164.66?Å and diffract to 2.7?Å resolution. PMID:16510992

  12. 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, ? = ? = ? = 90°.

  13. 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.

  14. 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, ? = ? = 90.0, ? = 119.1°. A selenomethionine derivative was prepared and is currently being tested in crystallization trials.

  15. Sporulation Phosporelay Proteins And Their Complexes: Crystallographic Characterization

    SciTech Connect

    Varughese, K.I.; Zhao, H.; Veldore, V.H.; Zapf, J.

    2009-06-04

    Bacteria use two-component systems to adapt to changes in environmental conditions. In response to deteriorating conditions of growth, certain types of bacteria form spores instead of proceeding with cell division. The formation of spores is controlled by an expanded version of two-component systems called the phosphorelay. The phosphorelay comprises a primary kinase that receives the signal/stimulus and undergoes autophosphorylation, followed by two intermediate messengers that regulate the flow of the phosphoryl group to the ultimate response regulator/transcription factor. Sporulation is initiated when the level of phosphorylation of the transcription factor reaches a critical point. This chapter describes efforts to understand the mechanism of initiation of sporulation at the molecular level using X-ray crystallography as a tool. Structural analyses of individual members, as well as their complexes, provide insight into the mechanism of phosphoryl transfer and the origin of specificity in signal transduction.

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. A comparative crystallographic analysis of the tetragonal-to-monoclinic transformation in the yttria-zirconia system

    NASA Astrophysics Data System (ADS)

    Navruz, N.

    2008-06-01

    The various requirements for effective transformation toughening cannot be predicted without a detailed understanding of the crystallography of the martensitic transformation. In this connection, a comparative crystallographic analysis for four pairs of lattice-correspondence variants in the yttria-zirconia system has been performed on the basis of infinitesimal-deformation (ID) approach and Wechsler-Lieberman-Read (WLR) crystallographic theory. A comparison of the crystallographic features obtained from these two theories was made. In order to verify the applicability of the two theories to this transformation, the calculated results were also compared with the experimental data available. The present study shows that the predictions of both the ID approach and the WLR crystallographic theory can provide data necessary for the model of transformation toughening and act as a guideline for the experimental work in the yttria-zirconia system.

  1. 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.

  2. Ensemble MD simulations restrained via crystallographic data: Accurate structure leads to accurate dynamics

    PubMed Central

    Xue, Yi; Skrynnikov, Nikolai R

    2014-01-01

    Currently, the best existing molecular dynamics (MD) force fields cannot accurately reproduce the global free-energy minimum which realizes the experimental protein structure. As a result, long MD trajectories tend to drift away from the starting coordinates (e.g., crystallographic structures). To address this problem, we have devised a new simulation strategy aimed at protein crystals. An MD simulation of protein crystal is essentially an ensemble simulation involving multiple protein molecules in a crystal unit cell (or a block of unit cells). To ensure that average protein coordinates remain correct during the simulation, we introduced crystallography-based restraints into the MD protocol. Because these restraints are aimed at the ensemble-average structure, they have only minimal impact on conformational dynamics of the individual protein molecules. So long as the average structure remains reasonable, the proteins move in a native-like fashion as dictated by the original force field. To validate this approach, we have used the data from solid-state NMR spectroscopy, which is the orthogonal experimental technique uniquely sensitive to protein local dynamics. The new method has been tested on the well-established model protein, ubiquitin. The ensemble-restrained MD simulations produced lower crystallographic R factors than conventional simulations; they also led to more accurate predictions for crystallographic temperature factors, solid-state chemical shifts, and backbone order parameters. The predictions for 15N R1 relaxation rates are at least as accurate as those obtained from conventional simulations. Taken together, these results suggest that the presented trajectories may be among the most realistic protein MD simulations ever reported. In this context, the ensemble restraints based on high-resolution crystallographic data can be viewed as protein-specific empirical corrections to the standard force fields. PMID:24452989

  3. 3D mapping of crystallographic phase distribution using energy-selective neutron tomography.

    PubMed

    Woracek, Robin; Penumadu, Dayakar; Kardjilov, Nikolay; Hilger, Andre; Boin, Mirko; Banhart, John; Manke, Ingo

    2014-06-25

    Nondestructive 3D mapping of crystallographic phases is introduced providing distribution of phase fractions within the bulk (centimeter range) of samples with micrometer-scale resolution. The novel neutron tomography based technique overcomes critical limitations of existing techniques and offers a wide range of potential applications. It is demonstrated for steel samples exhibiting phase transformation after being subjected to tensile and torsional deformation. PMID:24692200

  4. 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.

  5. An evaluation of adhesive sample holders for advanced crystallographic experiments

    PubMed Central

    Mazzorana, Marco; Sanchez-Weatherby, Juan; Sandy, James; Lobley, Carina M. C.; Sorensen, Thomas

    2014-01-01

    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. PMID:25195752

  6. Similar quartz crystallographic textures in rocks of continental earth's crust (by neutron diffraction data): I. Quartz textures in monomineral rocks

    SciTech Connect

    Nikitin, A. N. Ivankina, T. I.; Ullemeyer, K.; Vasin, R. N.

    2008-09-15

    Quartz crystallographic textures in different rocks have been investigated by neutron diffraction. Various types of crystallographic textures of quartz-bearing mineral associations in monomineral and multiphase rocks from a representative collection of samples have been revealed and classified. Experimental investigations have been performed on special neutron texture diffractometers designed at the Frank Laboratory of Neutron Physics and mounted in the seventh channel of the IBR-2 reactor at the Joint Institute for Nuclear Research (Dubna).

  7. 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.

  8. Crystallographic analysis of the structure of livingstonite HgSb{sub 4}S{sub 8} from refined data

    SciTech Connect

    Borisov, S. V. Pervukhina, N. V.; Magarill, S. A.; Kuratieva, N. V.; Vasil'ev, V. I.

    2010-03-15

    An X-ray diffraction study of mineral livingstonite (HgSb{sub 4}S{sub 8}) from Khaydarkan (Kyrgyzstan) has been performed on a Bruker Nonius X8Apex diffractometer with a 4K CCD detector (R = 0.031). The unit-cell parameters were found to be a = 30.1543(10) A, b = 3.9953(2) A, c = 21.4262(13) A, {beta} = 104.265(1){sup o}, V = 2501.7(2) A{sup 3}, Z = 8, d{sub calcd} = 5.013 g/cm{sup 3}, and sp. gr. A2/a. It was confirmed that livingstonite belongs to rod-layers structures. In one type of layer, two double Sb{sub 2}S{sub 4} chains are bound by disulfide groups [S{sub 2}]{sup 2-} (S-S 2.078(2) A); in the other type, these chains are bound via Hg{sup 2+} cations. A crystallographic analysis confirmed the existence of independent pseudotranslational ordering in the cation and anion matrices, which is characteristic of the lozenge-like structures of sulfides and sulfosalts.

  9. Swift heavy ion induced crystallographic tilt and site-disorder in epitaxial magneto-electric GaFeO3 thin films

    NASA Astrophysics Data System (ADS)

    Raghavendra Reddy, V.; Sharma, Kavita; Gupta, Ajay; Ganguli, Tapas; Avasthi, D. K.; Kulriya, Pawan Kumar; Banerjee, A.; Ganesan, V.

    2015-09-01

    The effects of swift heavy ion (SHI) irradiation in epitaxial thin film of magneto-electric GaFeO3 (GFO) deposited on (0 0 1) oriented yttria-stabilized zirconia substrate are reported. The structural modifications during the irradiation are studied using in-situ x-ray diffraction and it is observed that SHI induces stress. Thus the induced stress leads to the formation of elongated array of GFO nano-grains and the crystallographic tilting between film and substrate as observed from reciprocal space mapping (RSM). The epitaxy is found to persist even with a dose of 2× {{10}13} ions cm-2 from the RSM. The irradiation is found to affect the magnetic properties of GFO viz., the transition temperature and the redistribution of iron at soft and hard magnetic sites. These observations indicate the possibility of tuning structural and magnetic properties of GFO with SHI.

  10. A knowledge-driven approach for crystallographic protein model completion

    SciTech Connect

    Joosten, Krista; Cohen, Serge X.; Emsley, Paul; Mooij, Wijnand; Lamzin, Victor S.; Perrakis, Anastassis

    2008-04-01

    A novel method that uses the conformational distribution of C{sup ?} atoms in known structures is used to build short missing regions (‘loops’) in protein models. An initial tree of possible loop paths is pruned according to structural and electron-density criteria and the most likely loop conformation(s) are selected and built. One of the most cumbersome and time-demanding tasks in completing a protein model is building short missing regions or ‘loops’. A method is presented that uses structural and electron-density information to build the most likely conformations of such loops. Using the distribution of angles and dihedral angles in pentapeptides as the driving parameters, a set of possible conformations for the C{sup ?} backbone of loops was generated. The most likely candidate is then selected in a hierarchical manner: new and stronger restraints are added while the loop is built. The weight of the electron-density correlation relative to geometrical considerations is gradually increased until the most likely loop is selected on map correlation alone. To conclude, the loop is refined against the electron density in real space. This is started by using structural information to trace a set of models for the C{sup ?} backbone of the loop. Only in later steps of the algorithm is the electron-density correlation used as a criterion to select the loop(s). Thus, this method is more robust in low-density regions than an approach using density as a primary criterion. The algorithm is implemented in a loop-building program, Loopy, which can be used either alone or as part of an automatic building cycle. Loopy can build loops of up to 14 residues in length within a couple of minutes. The average root-mean-square deviation of the C{sup ?} atoms in the loops built during validation was less than 0.4 Å. When implemented in the context of automated model building in ARP/wARP, Loopy can increase the completeness of the built models.

  11. 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.

  12. 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.

  13. 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.

  14. Nanowire-templated lateral epitaxial growth of non-polar group III nitrides

    DOEpatents

    Wang, George T. (Albuquerque, NM); Li, Qiming (Albuquerque, NM); Creighton, J. Randall (Albuquerque, NM)

    2010-03-02

    A method for growing high quality, nonpolar Group III nitrides using lateral growth from Group III nitride nanowires. The method of nanowire-templated lateral epitaxial growth (NTLEG) employs crystallographically aligned, substantially vertical Group III nitride nanowire arrays grown by metal-catalyzed metal-organic chemical vapor deposition (MOCVD) as templates for the lateral growth and coalescence of virtually crack-free Group III nitride films. This method requires no patterning or separate nitride growth step.

  15. 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.

  16. 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.

  17. Crystalline state photochromism of 3-furylfulgides: impact of size and bond flexibility of the non-aromatic alkylidene group.

    PubMed

    Hettiarachchi, Champika V; Weerasekara, Roshan K; Uekusa, Hidehiro

    2015-10-01

    3-Furylfulgides are photochromic compounds showing high thermal stability in their closed forms. However, their photochromic properties in the solid state should be improved further to fabricate molecular devices. Understanding how the size and the flexibility of the non-aromatic alkylidene moiety alter the crystalline state photochromic properties is also important here, as the alkylidene group is directly involved in the photochromic ring closing and opening reactions. The synthesis of four 3-furylfulgides composed of different alkylidene groups (rigid isopropyl, flexible 2-butyl, rigid cyclopentyl and flexible cyclohexyl), their crystal structures and structure-photochromic property correlation in the crystalline state are reported here. Crystallographic data along with reaction cavity volumes calculated using the program CAVITY [Ohashi et al. (1981), J. Am. Chem. Soc. 103, 5805-5812] disclosed that fulgides with flexible groups at the ring closing site have more free volume around the reactive area in the crystal lattice, which can provide more space for the atomic movements in the reaction and flexibility can reduce the strain built up in the closed C-isomers by making conformations. According to UV-vis spectroscopic data, a higher yield of C-isomers and a better fatigue resistance were obtained for the 3-furylfulgide with the largest and flexible cyclohexyl group showing greater photochromic properties in the crystalline state than the fulgide containing the smallest and rigid isopropyl group. PMID:26428403

  18. Conformal Carroll groups

    E-print Network

    C. Duval; G. W. Gibbons; P. A. Horvathy

    2014-07-02

    Conformal extensions of Levy-Leblond's Carroll group, based on geometric properties analogous to those of Newton-Cartan space-time are proposed. The extensions are labelled by an integer $k$. This framework includes and extends our recent study of the Bondi-Metzner-Sachs (BMS) and Newman-Unti (NU) groups. The relation to Conformal Galilei groups is clarified. Conformal Carroll symmetry is illustrated by "Carrollian photons". Motion both in the Newton-Cartan and Carroll spaces may be related to that of strings in the Bargmann space.

  19. Spaces of Kleinian Groups Cambridge University Press, 2004 Lond. Math. Soc. Lec. Notes xxx, 1-14 Y. Minsky, M. Sakuma & C. Series*

    E-print Network

    Wolpert, Scott A.

    , Yeu03], for the convexity of the WP metric completion [DW03 , MW02* * , Wol03, Yam01], for the study of harmonic maps into Teichm"uller space [DKW00 , Yam99, Yam01], and for the action of the mapping class

  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, 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...

  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, 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...

  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, 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...

  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, 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...

  4. Substituent effects in nitro derivatives of carbazoles investigated by comparison of low-temperature crystallographic studies with density functional theory (DFT) calculations.

    PubMed

    Gajda, Katarzyna; Zarychta, Bartosz; Kopka, Katarzyna; Daszkiewicz, Zdzis?aw; Ejsmont, Krzysztof

    2014-10-01

    The crystal structure of 9H-carbazole, C12H9N, (I), has been redetermined at low temperature for use as a reference structure in a comparative study with the structures of 1-nitro-9H-carbazole, C12H8N2O2, (II), and 9-nitrocarbazole, C12H8N2O2, (III). The molecule of (I) has crystallographically imposed mirror symmetry (Z' = 0.5). All three solid-state structures are slightly nonplanar, the dihedral angles between the planes of the arene and pyrrole rings ranging from 0.40?(7)° in (III) to 1.82?(18)° in (II). Nevertheless, a density functional theory (DFT) study predicts completely planar conformations for the isolated molecules. To estimate the influence of nitro-group substitution on aromaticity, the HOMA (harmonic oscillator model of aromaticity) descriptor of ?-electron delocalization has been calculated in each case. The HOMA indices for the isolated and solid-state molecules are relatively consistent and decrease in value for aromatic rings that are substituted with a ?-electron-withdrawing nitro group. Substitution of the arene ring influences the ?-electron delocalization in the ring only weakly, showing strong resistance to a perturbation of its geometry, contrary to what is observed for nitro substitution of the five-membered heterocyclic pyrrole ring. In (II), the molecules are arranged in near-planar dimers connected to each other by strong N-H···O hydrogen bonds that stack parallel to the crystallographic b axis. A similar stacking arrangement is observed in (III), although here the stacked structure is formed by stand-alone molecules. PMID:25279602

  5. Purification, crystallization and preliminary X-ray crystallographic studies of Rv3705c from Mycobacterium tuberculosis

    SciTech Connect

    Lu, Feifei; Gao, Feng; Li, Honglin; Gong, Weimin; Zhou, Lin; Bi, Lijun

    2014-07-23

    The cloning, expression, purification, crystallization and preliminary X-ray diffraction analysis of Rv3705c from M. tuberculosis are described. The conserved protein Rv3705c from Mycobacterium tuberculosis has been cloned, expressed, purified and crystallized by the sitting-drop vapour-diffusion method using PEG 3350 as a precipitant. The Rv3705c crystals exhibited space group P6{sub 1}22 or P6{sub 5}22, with unit-cell parameters a = b = 198.0, c = 364.1 Å, ? = ? = 90, ? = 120°, and diffracted to a resolution of 3.3 Å.

  6. Crystallization and preliminary X-ray crystallographic analysis of human peptidylarginine deiminase type I.

    PubMed

    Unno, Masaki; Kinjo, Saya; Kizawa, Kenji; Takahara, Hidenari

    2013-12-01

    Peptidylarginine deiminase (PAD) catalyzes the post-translational conversion of peptidylarginine to peptidylcitrulline in the presence of calcium ions. Among the five known human PAD isozymes (PAD1-4 and PAD6), PAD1 exhibits the broadest substrate specificity. Crystals of PAD1 obtained using polyethylene glycol 3350 as a precipitant diffracted to 3.70 Å resolution using synchrotron radiation. Two PAD1 molecules were contained in the asymmetric unit and the crystals belonged to space group P6(1), with unit-cell parameters a = b = 90.3, c = 372.3 Å. The solvent content was 58.2%. PMID:24316829

  7. Purification, characterization and preliminary crystallographic studies of a PR-10 protein from Pachyrrhizus erosus seeds.

    PubMed

    Wu, Fang; Li, Yikun; Chang, Shaojie; Zhou, Zhaocai; Wang, Fang; Song, Xiaomin; Lin, Yujuan; Gong, Weimin

    2002-12-01

    A 16 kDa protein SPE16 was purified from the seeds of Pachyrrhizus erosus. Its N-terminal amino-acid sequence showed significant sequence homology to pathogenesis-related proteins from the PR-10 family. An activity assay indicated that SPE16 possesses ribonuclease activity as do some other PR-10 proteins. SPE16 crystals were obtained by the hanging-drop vapour-diffusion method. The space group is P2(1)2(1)2(1), with unit-cell parameters a = 53.36, b = 63.70, c = 72.96 A. PMID:12454488

  8. Crystallization and X-ray crystallographic analysis of human STAT1

    SciTech Connect

    Mao, Xiang; Chen, Xiaomin

    2005-07-01

    Human STAT1 (1–683) has been crystallized in the presence of a receptor-derived phosphopeptide. A diffraction data set has been collected and processed to 3.0 Å resolution. Unphosphorylated human STAT1 (1–683) has been crystallized in the presence of a phosphopeptide derived from the ?-chain of human interferon ? (IFN?) receptor. A complete data set has been collected from a KAu(CN){sub 2}-derivatized and dehydrated crystal. The crystal belonged to space group P6{sub 1}22, with unit-cell parameters a = b = 102.6, c = 646.5 Å, ? = ? = 90, ? = 120°.

  9. Isolation, purification, crystallization and preliminary crystallographic studies of chitinase from tamarind (Tamarindus indica) seeds

    PubMed Central

    Patil, Dipak N.; Datta, Manali; Chaudhary, Anshul; Tomar, Shailly; Kumar Sharma, Ashwani; Kumar, Pravindra

    2009-01-01

    A protein with chitinase activity has been isolated and purified from tamarind (Tamarindus indica) seeds. N-terminal amino-acid sequence analysis of this protein confirmed it to be an ?34?kDa endochitinase which belongs to the acidic class III chitinase family. The protein was crystallized by the vapour-diffusion method using PEG 4000. The crystals belonged to the tetragonal space group P41, with two molecules per asymmetric unit. Diffraction data were collected to a resolution of 2.6?Å. PMID:19342775

  10. Purification, Crystallization, and Preliminary Crystallographic Analysis of Deoxyuridine Triphosphate Nucleotidohydrolase from Arabidopsis Thaliana

    SciTech Connect

    Bajaj,M.; Moriyama, H.

    2007-01-01

    The deoxyuridine triphosphate nucleotidohydrolase gene from Arabidopsis thaliana was expressed and the gene product was purified. Crystallization was performed by the hanging-drop vapour-diffusion method at 298 K using 2 M ammonium sulfate as the precipitant. X-ray diffraction data were collected to 2.2 Angstroms resolution using Cu K{alpha} radiation. The crystal belongs to the orthorhombic space group P212121, with unit-cell parameters a = 69.90, b = 70.86 Angstroms, c = 75.55 Angstroms . Assuming the presence of a trimer in the asymmetric unit, the solvent content was 30%, with a VM of 1.8 Angstroms 3 Da-1.

  11. Purification, identification and preliminary crystallographic studies of an allergenic protein from Lathyrus sativus

    PubMed Central

    Qureshi, Insaf A.; Sethi, Dhruv K.; Salunke, Dinakar M.

    2006-01-01

    A 24?kDa protein was purified from the seeds of Lathyrus sativus by ammonium sulfate fractionation and ion-exchange chromatography. The N-terminal amino-acid sequence showed significant homology with the 2S albumin class of seed storage proteins. The protein showed 85% sequence homology with the seed albumin of Pisum sativum within the 40 N-terminal residues. Crystals were obtained by the hanging-drop vapour-diffusion method. The crystals belonged to space group P212121, with unit-cell parameters a = 43.5, b = 82.7, c = 153.4?Å. PMID:16946466

  12. Development of Dynamic Explicit Crystallographic Homogenization Finite Element Analysis Code to Assess Sheet Metal Formability

    NASA Astrophysics Data System (ADS)

    Nakamura, Yasunori; Tam, Nguyen Ngoc; Ohata, Tomiso; Morita, Kiminori; Nakamachi, Eiji

    2004-06-01

    The crystallographic texture evolution induced by plastic deformation in the sheet metal forming process has a great influence on its formability. In the present study, a dynamic explicit finite element (FE) analysis code is newly developed by introducing a crystallographic homogenization method to estimate the polycrystalline sheet metal formability, such as the extreme thinning and "earing." This code can predict the plastic deformation induced texture evolution at the micro scale and the plastic anisotropy at the macro scale, simultaneously. This multi-scale analysis can couple the microscopic crystal plasticity inhomogeneous deformation with the macroscopic continuum deformation. In this homogenization process, the stress at the macro scale is defined by the volume average of those of the corresponding microscopic crystal aggregations in satisfying the equation of motion and compatibility condition in the micro scale "unit cell," where the periodicity of deformation is satisfied. This homogenization algorithm is implemented in the conventional dynamic explicit finite element code by employing the updated Lagrangian formulation and the rate type elastic/viscoplastic constitutive equation. At first, it has been confirmed through a texture evolution analyses in cases of typical deformation modes that Taylor's "constant strain homogenization algorithm" yields extreme concentration toward the preferred crystal orientations compared with our homogenization one. Second, we study the plastic anisotropy effects on "earing" in the hemispherical cup deep drawing process of pure ferrite phase sheet metal. By the comparison of analytical results with those of Taylor's assumption, conclusions are drawn that the present newly developed dynamic explicit crystallographic homogenization FEM shows more reasonable prediction of plastic deformation induced texture evolution and plastic anisotropy at the macro scale.

  13. Crystallographic relationships in the crossed lamellar microstructure of the shell of the gastropod Conus marmoreus.

    PubMed

    Rodriguez-Navarro, Alejandro B; Checa, Antonio; Willinger, Marc-Georg; Bolmaro, Raúl; Bonarski, Jan

    2012-02-01

    The crossed lamellar microstructure of mollusk shells shows a very complex hierarchical architecture constituted of long rod-shaped aragonite crystals stacked parallel to each other inside each first order lamella, which are almost perpendicular to the ones contained in parallel neighboring lamellae. To better understand the construction and properties of the crossed lamellar microstructure we have performed a detailed study to determine the crystallographic characteristics and their evolution during shell growth using scanning electron microscopy, transmission electron microscopy and X-ray diffraction texture analysis. The arrangement of crystals is rationalized by a set of twin law relationships between aragonite crystals. Specifically, the aragonite rods, or third order lamellae within each first order lamella, internally consist of polysynthetic twins bounded by {110} mirror planes. In turn, the polysynthetically twinned aragonite crystals also show a constant crystallographic orientation with respect to aragonite crystals in adjacent first order lamellae. It can be seen as another twin law in which crystals from adjacent lamellae are bounded by (110) planes but with their c-axes rotated within this plane by 30°. Thus there are two sets of twin laws that relate crystal units at lower (third order lamellae) and higher (first order lamellae) length scales. These hierarchical relationships play a crucial role in the construction, organization and properties of this complex microstructure. The later orientational relationships have never been described in geological aragonite and are only found in biogenic materials with a crossed lamellar microstructure. Their occurrence is probably determined by the presence of shell organic components which regulate crystal growth and may favor unusual crystallographic relationships. PMID:22094820

  14. A crystallographic model for the tensile and fatigue response for Rene N4 at 982 C

    NASA Technical Reports Server (NTRS)

    Sheh, M. Y.; Stouffer, D. C.

    1990-01-01

    An anisotropic constitutive model based on crystallographic slip theory was formulated for nickel-base single-crystal superalloys. The current equations include both drag stress and back stress state variables to model the local inelastic flow. Specially designed experiments have been conducted to evaluate the existence of back stress in single crystals. The results showed that the back stress effect of reverse inelastic flow on the unloading stress is orientation-dependent, and a back stress state variable in the inelastic flow equation is necessary for predicting inelastic behavior. Model correlations and predictions of experimental data are presented for the single crystal superalloy Rene N4 at 982 C.

  15. Anisotropic constitutive modeling for nickel base single crystal superalloys using a crystallographic approach

    NASA Technical Reports Server (NTRS)

    Stouffer, D. C.; Sheh, M. Y.

    1988-01-01

    A micromechanical model based on crystallographic slip theory was formulated for nickel-base single crystal superalloys. The current equations include both drag stress and back stress state variables to model the local inelastic flow. Specially designed experiments have been conducted to evaluate the effect of back stress in single crystals. The results showed that (1) the back stress is orientation dependent; and (2) the back stress state variable in the inelastic flow equation is necessary for predicting anelastic behavior of the material. The model also demonstrated improved fatigue predictive capability. Model predictions and experimental data are presented for single crystal superalloy Rene N4 at 982 C.

  16. Crystallographic, luminescence and photoconductive characteristics of chemically tailored ZnO nanorods

    SciTech Connect

    Bayan, Sayan Chakraborty, Purushottam

    2014-04-24

    The optoelectronic properties of zinc oxide (ZnO) nanorods synthesized using two different chemical methods have been explored in the light of microstructural features. The presence/absence of band edge emission in the luminescence spectra of the nanorods is found to be governed by the crystallographic properties. Moreover, we observed a pronounced effect of variation in crystallite size on the UV photoconductivity of the nanorods. Understanding the influence of microstructural aspects on the optical and electronic properties of the nanostructures may help in the fabrication of prototype, miniaturized optoelectronic devices.

  17. On the crystallographic accuracy of structure prediction by implicit water models: Tests for cyclic peptides

    NASA Astrophysics Data System (ADS)

    Goldtzvik, Yonathan; Goldstein, Moshe; Benny Gerber, R.

    2013-03-01

    Five small cyclic peptides and four implicit water models, were selected for this study. DEEPSAM, a structure prediction algorithm built upon TINKER, was used. Structures predicted using implicit water models were compared with experimental data, and with predictions calculated in the gas phase. The existence of very accurate X-ray crystallographic data allowed firm and conclusive comparisons between predictions and experiment. The introduction of implicit water models into the calculations improved the RMSD from experiment by about 13% compared with computations neglecting the presence of water. GBSA is shown to be consistently the best implicit water model.

  18. Lie Groups, Physics, and Geometry

    NASA Astrophysics Data System (ADS)

    Gilmore, Robert

    2008-01-01

    1. Introduction; 2. Lie groups; 2. Matrix groups; 4. Lie algebras; 5. Matrix algebras; 6. Operator algebras; 7. Exponentiation; 8. Structure theory for Lie algebras; 9. Structure theory for simple Lie algebras; 10. Root spaces and Dykin diagrams; 11. Real forms; 12. Riemannian symmetric spaces; 13. Contraction; 14. Hydrogenic atoms; 15. Maxwell's equations; 16. Lie groups and differential equations; References; Index.

  19. 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.

  20. 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

  1. -Search-Register Submit News Blogs Protocols Forum Groups Shop All Health Bioscience Physical Science Environment Space Tech Life Origins Misc

    E-print Network

    Espinosa, Horacio D.

    -Search- Register Submit News Blogs Protocols Forum Groups Shop All Health Bioscience Physical strong piezoelectricity ­ a type of charge-generation caused by mechanical stress ­ in three dimensions and Entrepreneurship at the McCormick School of Engineering and Applied Science, were published online Dec. 22 in Nano

  2. Crystallization, diffraction data collection and preliminary crystallographic analysis of hexagonal crystals of Pseudomonas aeruginosa amidase

    SciTech Connect

    Andrade, Jorge; Karmali, Amin; Carrondo, Maria A.; Frazão, Carlos

    2007-03-01

    Crystals of aliphatic amidase (acylamide amidohydrolase; EC 3.5.1.4) from P. aeruginosa were obtained in space group P6{sub 3}22 and diffracted to 1.25 Å resolution. The aliphatic amidase (acylamide amidohydrolase; EC 3.5.1.4) from Pseudomonas aeruginosa is a hexameric enzyme composed of six identical subunits with a molecular weight of ?38 kDa. Since microbial amidases are very important enzymes in industrial biocatalysis, the structural characterization of this enzyme will help in the design of novel catalytic activities of commercial interest. The present study reports the successful crystallization of the wild-type amidase from P. aeruginosa. Native crystals were obtained and a complete data set was collected at 1.4 Å resolution, although the crystals showed diffraction to 1.25 Å resolution. The crystals were found to belong to space group P6{sub 3}22, with unit-cell parameters a = b = 102.60, c = 151.71 Å, and contain one molecule in the asymmetric unit.

  3. Expression, purification, crystallization and crystallographic study of Lutzomyia longipalpis LJL143

    SciTech Connect

    Kelleher, Alan; Liu, Zhuyun; Seid, Christopher A.; Zhan, Bin; Asojo, Oluwatoyin A.

    2015-06-27

    LJL143, a salivary protein from L. longipalpis, was produced using P. pastoris and crystallized in space group P2{sub 1}2{sub 1}2{sub 1}. Leishmaniasis is a neglected vector-borne disease with a global prevalence of over 12 million cases and 59 000 annual deaths. Transmission of the parasite requires salivary proteins, including LJL143 from the New World sandfly Lutzomyia longipalpis. LJL143 is a known marker of sandfly exposure in zoonotic hosts. LJL143 was crystallized from soluble protein expressed using Pichia pastoris. X-ray data were collected to 2.6 Å resolution from orthorhombic crystals belonging to space group P2{sub 1}2{sub 1}2{sub 1}, with average unit-cell parameters a = 57.39, b = 70.24, c = 79.58 Å. The crystals are predicted to have a monomer in the asymmetric unit, with an estimated solvent content of 48.5%. LJL143 has negligible homology to any reported structures, so the phases could not be determined by molecular replacement. All attempts at S-SAD failed and future studies include experimental phase determination using heavy-atom derivatives.

  4. Cloning, expression, crystallization and crystallographic analysis of CouR from Rhodopseudomonas palustris.

    PubMed

    Pan, Chen; Hu, Yong Lin; Jiang, Xiang Ning; Gai, Ying

    2015-11-01

    CouR from Rhodopseudomonas palustris is a member of the MarR transcriptional regulator family. It regulates the expression of CouA and CouB, enzymes that are involved in the degradation of p-coumarate. In vivo, CouR binds to a DNA fragment containing the couAB promoter and suppresses the expression of CouA and CouB, while binding of p-coumaroyl-CoA attenuates its affinity towards DNA and activates the expression of CouA and CouB. Here, the crystallization and X-ray diffraction analyses of CouR alone and in complex with p-coumaroyl-CoA are reported. Apo and ligand-complexed CouR crystals diffracted to 2.5 and 3.3?Å resolution, respectively. The crystals of apo CouR belonged to space group P22121, with unit-cell parameters a = 62.78, b = 76.15, c = 87.38?Å, whereas the crystals of the CouR-ligand complex belonged to space group P212121, with unit-cell parameters a = 61.37, b = 69.82, c = 70.32?Å. The crystals were predicted to contain two CouR molecules or CouR-ligand complexes per asymmetric unit. PMID:26527270

  5. Crystallization and preliminary crystallographic analysis of mannosyl-3-phosphoglycerate synthase from Rubrobacter xylanophilus

    SciTech Connect

    Sá-Moura, Bebiana; Albuquerque, Luciana; Empadinhas, Nuno; Costa, Milton S. da; Pereira, Pedro José Barbosa; Macedo-Ribeiro, Sandra

    2008-08-01

    The enzyme mannosyl-3-phosphoglycerate synthase from R. xylanophilus has been expressed, purified and crystallized. The crystals belong to the hexagonal space group P6{sub 5}22 and diffract to 2.2 Å resolution. Rubrobacter xylanophilus is the only Gram-positive bacterium known to synthesize the compatible solute mannosylglycerate (MG), which is commonly found in hyperthermophilic archaea and some thermophilic bacteria. Unlike the salt-dependent pattern of accumulation observed in (hyper)thermophiles, in R. xylanophilus MG accumulates constitutively. The synthesis of MG in R. xylanophilus was tracked from GDP-mannose and 3-phosphoglycerate, but the genome sequence of the organism failed to reveal any of the genes known to be involved in this pathway. The native enzyme was purified and its N-terminal sequence was used to identify the corresponding gene (mpgS) in the genome of R. xylanophilus. The gene encodes a highly divergent mannosyl-3-phosphoglycerate synthase (MpgS) without relevant sequence homology to known mannosylphosphoglycerate synthases. In order to understand the specificity and enzymatic mechanism of this novel enzyme, it was expressed in Escherichia coli, purified and crystallized. The crystals thus obtained belonged to the hexagonal space group P6{sub 5}22 and contained two protein molecules per asymmetric unit. The structure was solved by SIRAS using a mercury derivative.

  6. Preliminary crystallographic analysis of ADP-glucose pyrophosphorylase from Agrobacterium tumefaciens

    PubMed Central

    Cupp-Vickery, Jill R.; Igarashi, Robert Y.; Meyer, Christopher R.

    2005-01-01

    ADP-glucose pyrophosphorylase catalyzes the conversion of glucose-1-phosphate and ATP to ADP-glucose and pyrophosphate, a key regulated step in both bacterial glycogen and plant starch biosynthesis. Crystals of ADP-glucose pyrophosphorylase from Agrobacterium tumefaciens (420 amino acids, 47?kDa) have been obtained by the sitting-drop vapor-diffusion method using lithium sulfate as a precipitant. A complete native X-ray diffraction data set was collected to a resolution of 2.0?Å from a single crystal at 100?K. The crystals belong to space group I222, with unit-cell parameters a = 92.03, b = 141.251, c = 423.64?Å. To solve the phase problem, a complete anomalous data set was collected from a selenomethionyl derivative. These crystals display one-fifth of the unit-cell volume of the wild-type crystals, with unit-cell parameters a = 85.38, b = 93.79, c = 140.29?Å and space group I222. PMID:16511013

  7. Cloning, expression, purification and preliminary X-­ray crystallographic analysis of mouse protein arginine methyltransferase 7

    PubMed Central

    Cura, Vincent; Troffer-Charlier, Nathalie; Lambert, Marie-Annick; Bonnefond, Luc; Cavarelli, Jean

    2014-01-01

    Protein arginine methyltransferase 7 (PRMT7) is a unique but less characterized member of the family of protein arginine methyltransferases (PRMTs) that plays a role in male germline gene imprinting. PRMT7 is the only known PRMT member that catalyzes the monomethylation but not the dimethylation of the target arginine residues and harbours two catalytic domains in tandem. PRMT7 genes from five different species were cloned and expressed in Escherichia coli and Sf21 insect cells. Four gave soluble proteins from Sf21 cells, of which two were homogeneous and one gave crystals. The mouse PRMT7 structure was solved by the single anomalous dispersion method using a crystal soaked with thimerosal that diffracted to beyond 2.1?Å resolution. The crystal belonged to space group P43212, with unit-cell parameters a = b = 97.4, c = 168.1?Å and one PRMT7 monomer in the asymmetric unit. The structure of another crystal form belonging to space group I222 was solved by molecular replacement. PMID:24419624

  8. 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.

  9. Effect of tungsten crystallographic orientation on He-ion-induced surface morphology changes

    SciTech Connect

    Parish, Chad M; Hijazi, Hussein Dib; Meyer III, Harry M; Meyer, Fred W

    2014-01-01

    In order to study the early stages of nanofuzz growth in fusion-plasma-facing tungsten, mirror-polished high-purity tungsten was exposed to 80 eV helium at 1130 C to a fluence of 4 1024 He/m2. The previously smooth surface shows morphology changes, and grains form one of four qualitatively different morphologies: smooth, wavy, pyramidal, or terraced/wide waves. Combining high-resolution scanning electron microscopy (SEM) observations to determine the morphology of each grain with quantitative measurement of the grain's orientation via electron backscatter diffraction (EBSD) in SEM shows that the normal-direction crystallographic orientation of the underlying grain controls the growth morphology. Specifically, near-<001> || normal direction (ND) grains formed pyramids, near-<114> to <112> || ND grains formed wavy and stepped structures, and near-<103> || ND grains remained smooth. Comparisons to control specimens indicate no changes to underlying bulk crystallographic texture, and the effects are attributed to surface energy anisotropy, although, surprisingly, the expected {101} low-energy planes were not the most stable. Future developments to control tungsten texture via thermomechanical processing, ideally obtaining a sharp near- <103> || ND processing texture, may delay the formation of nanofuzz.

  10. Purpose and Features of Web-Based Open-Access Crystallographic Databases

    NASA Astrophysics Data System (ADS)

    Sondergeld, Peter; Moeck, Peter; Dusek, Boris; Hanke, Hynek

    2008-05-01

    Roughly 5,000 new crystal structures are added to the (approximately 104,000 entry) Inorganic Crystal Structure Database each year (see http://icsdweb.fiz-karlsruhe.de/index.php for an approximately 4,000 entry demonstration version). Other commercial crystallographic databases specialize in organics, metals and alloys, and ``non-organics'' including minerals. This presentation gives an overview over these databases and evaluates the potential of open-access databases such as the (approximately 68,000 entry) Crystallography Open Database (http://crystallography.net/) and Portland State University's (PSU's) Wiki Crystallography Database, Crystal Morphology Database, and Nano-Crystallography Database (http://nanocrystallography.research.pdx.edu/CIF-searchable). Key features of open-access crystallographic databases are: a universal data exchange format, unrestricted internet access to the actual data (including downloads), search capabilities, and crystal structure identification functionalities. Interactive three-dimensional structure or morphology visualizations are also available at PSU's site. Most recently, we implemented at PSU community-based, Wikipedia-inspired data upload and database content management provisions. A selection of all of these features will be demonstrated (online) during the presentation.

  11. Enhancing nanoscale SEM image segmentation and reconstruction with crystallographic orientation data and machine learning

    SciTech Connect

    Converse, Matthew I. Fullwood, David T.

    2013-09-15

    Current methods of image segmentation and reconstructions from scanning electron micrographs can be inadequate for resolving nanoscale gaps in composite materials (1–20 nm). Such information is critical to both accurate material characterizations and models of piezoresistive response. The current work proposes the use of crystallographic orientation data and machine learning for enhancing this process. It is first shown how a machine learning algorithm can be used to predict the connectivity of nanoscale grains in a Nickel nanostrand/epoxy composite. This results in 71.9% accuracy for a 2D algorithm and 62.4% accuracy in 3D. Finally, it is demonstrated how these algorithms can be used to predict the location of gaps between distinct nanostrands — gaps which would otherwise not be detected with the sole use of a scanning electron microscope. - Highlights: • A method is proposed for enhancing the segmentation/reconstruction of SEM images. • 3D crystallographic orientation data from a nickel nanocomposite is collected. • A machine learning algorithm is used to detect trends in adjacent grains. • This algorithm is then applied to predict likely regions of nanoscale gaps. • These gaps would otherwise be unresolved with the sole use of an SEM.

  12. The Structural Biology Center 19ID undulator beamline: facility specifications and protein crystallographic results

    PubMed Central

    Rosenbaum, Gerd; Alkire, Randy W.; Evans, Gwyndaf; Rotella, Frank J.; Lazarski, Krzystof; Zhang, Rong-Guang; Ginell, Stephan L.; Duke, Norma; Naday, Istvan; Lazarz, Jack; Molitsky, Michael J.; Keefe, Lisa; Gonczy, John; Rock, Larry; Sanishvili, Ruslan; Walsh, Martin A.; Westbrook, Edwin; Joachimiak, Andrzej

    2008-01-01

    The 19ID undulator beamline of the Structure Biology Center has been designed and built to take full advantage of the high flux, brilliance and quality of X-ray beams delivered by the Advanced Photon Source. The beamline optics are capable of delivering monochromatic X-rays with photon energies from 3.5 to 20 keV (3.5–0.6 Å wavelength) with fluxes up to 8–18 × 1012 photons s?1 (depending on photon energy) onto cryogenically cooled crystal samples. The size of the beam (full width at half-maximum) at the sample position can be varied from 2.2 mm × 1.0 mm (horizontal × vertical, unfocused) to 0.083 mm × 0.020 mm in its fully focused configuration. Specimen-to-detector distances of between 100 mm and 1500 mm can be used. The high flexibility, inherent in the design of the optics, coupled with a ?-geometry goniometer and beamline control software allows optimal strategies to be adopted in protein crystallographic experiments, thus maximizing the chances of their success. A large-area mosaic 3 × 3 CCD detector allows high-quality diffraction data to be measured rapidly to the crystal diffraction limits. The beamline layout and the X-ray optical and endstation components are described in detail, and the results of representative crystallographic experiments are presented. PMID:16371706

  13. Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations

    SciTech Connect

    Bennett, Joseph W.; Rabe, Karin M.

    2012-11-15

    In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results and experience derived from exploratory investigations on three different systems: (1) the double perovskite Sr(Sb{sub 1/2}Mn{sub 1/2})O{sub 3} as a candidate semiconducting ferroelectric; (2) polar derivatives of schafarzikite MSb{sub 2}O{sub 4}; and (3) ferroelectric semiconductors with formula M{sub 2}P{sub 2}(S,Se){sub 6}. A variety of avenues for further research and investigation are suggested, including automated structure type classification, low-symmetry improper ferroelectrics, and high-throughput first-principles searches for additional representatives of structural families with desirable functional properties. - Graphical abstract: Integration of first-principles methods with crystallographic database mining, for the discovery and design of novel ferroelectric materials, could potentially lead to new classes of multifunctional materials. Highlights: Black-Right-Pointing-Pointer Integration of first-principles methods and database mining. Black-Right-Pointing-Pointer Minor structural families with desirable functional properties. Black-Right-Pointing-Pointer Survey of polar entries in the Inorganic Crystal Structural Database.

  14. Crystallographic Studies of the Ribosomal A-Site Molecular Switches by Using Model RNA Oligomers.

    PubMed

    Kondo, Jiro

    2016-01-01

    An RNA molecular switch in the aminoacyl-tRNA decoding site (A site) of the ribosome plays a key role in the decoding process of the protein biosynthesis. The switch discriminates a single cognate-tRNA from near-cognate tRNAs by changing its conformation from "off" to "on" states and recognizing the first two base pairs of codon-anticodon mini-helix to check whether these base pairs are of the canonical Watson-Crick type or not. Aminoglycoside antibiotics specifically target the "on" state of the bacterial A-site molecular switch and disturb the fidelity of the decoding process, resulting to cell death. If it occurs in human who was given aminoglycosides, it can lead to undesirable side effects. In order to understand the molecular bases of the decoding and the antibacterial and toxic side effects of aminoglycosides, it is necessary to determine the three-dimensional structures of the A-site molecular switches both in the presence and absence of aminoglycosides. This chapter focuses on methods in crystallographic studies of the A-site switches by using model RNA oligomers. The methods can be utilized in crystallographic studies of any DNA/RNA oligomers. PMID:26227052

  15. 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. PMID:21079956

  16. 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.

  17. Cloning, purification and preliminary crystallographic analysis of a putative pyridoxal kinase from Bacillus subtilis

    SciTech Connect

    Newman, Joseph A.; Das, Sanjan K.; Sedelnikova, Svetlana E.; Rice, David W.

    2006-10-01

    A putative pyridoxal kinase from B. subtilis has been cloned, overexpressed, purified and crystallized and data have been collected to 2.8 Å resolution. Pyridoxal kinases (PdxK) are able to catalyse the phosphorylation of three vitamin B{sub 6} precursors, pyridoxal, pyridoxine and pyridoxamine, to their 5?-phosphates and play an important role in the vitamin B{sub 6} salvage pathway. Recently, the thiD gene of Bacillus subtilis was found to encode an enzyme which has the activity expected of a pyridoxal kinase despite its previous assignment as an HMPP kinase owing to higher sequence similarity. As such, this enzyme would appear to represent a new class of ‘HMPP kinase-like’ pyridoxal kinases. B. subtilis thiD has been cloned and the protein has been overexpressed in Escherichia coli, purified and subsequently crystallized in a binary complex with ADP and Mg{sup 2+}. X-ray diffraction data have been collected from crystals to 2.8 Å resolution at 100 K. The crystals belong to a primitive tetragonal system, point group 422, and analysis of the systematic absences suggest that they belong to one of the enantiomorphic pair of space groups P4{sub 1}2{sub 1}2 or P4{sub 3}2{sub 1}2. Consideration of the space-group symmetry and unit-cell parameters (a = b = 102.9, c = 252.6 Å, ? = ? = ? = 90°) suggest that the crystals contain between three and six molecules in the asymmetric unit. A full structure determination is under way to provide insights into aspects of the enzyme mechanism and substrate specificity.

  18. Crystallographically controlled crystal-plastic deformation of zircon in shear zones

    NASA Astrophysics Data System (ADS)

    Kovaleva, Elizaveta; Klötzli, Urs

    2014-05-01

    Plastically-deformed zircons from various types of strained natural metamorphic rocks have been investigated in-situ by electron backscatter diffraction analysis (EBSD), allowing crystallographic orientation mapping at high spatial resolution. Plastic deformation often forms under the control of grain-internal heterogeneities. At the crystal structure scale deformation is controlled by the physical anisotropy of the lattice. Three most common slip systems in zircon are [100]{010}, [010]{001} and [001]{010} (Leroux et. al., 1999; Reddy et. al., 2007). They are genetically connected with the main zircon crystallographic directions: [001] (c-axis), [100] and [010] (a and b axes). Atomic models show weak planes normal to these directions that preferably evolve to glide planes in the deforming crystal. The visualization of seismic (elastic) properties of zircon with the MATLAB toolbox MTEX shows a similar pattern. The slowest S-wave velocities are observed in directions parallel to [100], [010] and [001] crystallographic directions. The highest Young's modulus values lie in the same directions. In natural zircon grains, the common slip systems are preferably activated when zircon is hosted by rheologically comparatively weaker phases or a fine-grained matrix. In these cases zircon behaves as a rigid clast. During progressive deformation high deviatoric stresses together with high strain rates concentrate at crystal tips, as shown by numerical modeling. Softer host phases allow more degrees of freedom for zircon to be deformed according to its crystallographic and internal properties. These conclusions are supported by the misorientation axes density distribution maps, derived with MTEX. Deformed zircon hosted by a relatively soft phase (mostly biotite) develops a crystallographic preferred orientation (CPO), which has not been documented for zircon before. At the same time deformation of zircon hosted by a rheologically stronger matrix causes the activation of less common slip systems, screw dislocations or the development of brittle deformation. In this case the internal deformation is mainly controlled by the host phase microstructural arrangement. Crystal lattice distortions of zircon such as plastic deformation features may facilitate intragranular material transport. Enhanced mobility of trace elements or radiogenic isotopes influences isotopic systems used for geochronology. In-situ microstructural study of plastically deformed accessory zircon grains allows linking different stages of high-grade regional metamorphism and deformation. Understanding of zircon deformation mechanisms and their effects on the distribution of trace elements and isotopic systems is important for deriving the age of deformation events. References: Leroux, H., Reimold, W.U., Koeberl, C., Hornemann, U., Doukhan, J.C., 1999. Experimental shock deformation in zircon: a transmission electron microscopic study. Earth and Planetary Science Letters, 169, 291-301. Reddy, S.M., Timms, N.E., Pantleon, W., Trimby, T., 2007. Quantitative characterization of plastic deformation of zircon and geological implications. Contributions to Mineralogy and Petrology 153, 625-645.

  19. Distinct Spacing Between Anionic Groups: An Essential Chemical Determinant for Achieving Thiophene-Based Ligands to Distinguish ?-Amyloid or Tau Polymorphic Aggregates

    PubMed Central

    Klingstedt, Therése; Shirani, Hamid; Mahler, Jasmin; Wegenast-Braun, Bettina M; Nyström, Sofie; Goedert, Michel; Jucker, Mathias; Nilsson, K Peter R

    2015-01-01

    The accumulation of protein aggregates is associated with many devastating neurodegenerative diseases and the existence of distinct aggregated morphotypes has been suggested to explain the heterogeneous phenotype reported for these diseases. Thus, the development of molecular probes able to distinguish such morphotypes is essential. We report an anionic tetrameric oligothiophene compound that can be utilized for spectral assignment of different morphotypes of ?-amyloid or tau aggregates present in transgenic mice at distinct ages. The ability of the ligand to spectrally distinguish between the aggregated morphotypes was reduced when the spacing between the anionic substituents along the conjugated thiophene backbone was altered, which verified that specific molecular interactions between the ligand and the protein aggregate are necessary to detect aggregate polymorphism. Our findings provide the structural and functional basis for the development of new fluorescent ligands that can distinguish between different morphotypes of protein aggregates. PMID:26013403

  20. Distinct Spacing Between Anionic Groups: An Essential Chemical Determinant for Achieving Thiophene-Based Ligands to Distinguish ?-Amyloid or Tau Polymorphic Aggregates.

    PubMed

    Klingstedt, Therése; Shirani, Hamid; Mahler, Jasmin; Wegenast-Braun, Bettina M; Nyström, Sofie; Goedert, Michel; Jucker, Mathias; Nilsson, K Peter R

    2015-06-15

    The accumulation of protein aggregates is associated with many devastating neurodegenerative diseases and the existence of distinct aggregated morphotypes has been suggested to explain the heterogeneous phenotype reported for these diseases. Thus, the development of molecular probes able to distinguish such morphotypes is essential. We report an anionic tetrameric oligothiophene compound that can be utilized for spectral assignment of different morphotypes of ?-amyloid or tau aggregates present in transgenic mice at distinct ages. The ability of the ligand to spectrally distinguish between the aggregated morphotypes was reduced when the spacing between the anionic substituents along the conjugated thiophene backbone was altered, which verified that specific molecular interactions between the ligand and the protein aggregate are necessary to detect aggregate polymorphism. Our findings provide the structural and functional basis for the development of new fluorescent ligands that can distinguish between different morphotypes of protein aggregates. PMID:26013403

  1. Hyperreflection groups

    E-print Network

    Radcliffe, David G

    2010-01-01

    We introduce the concept of hyperreflection groups, which are a generalization of Coxeter groups. We prove the Deletion and Exchange Conditions for hyperreflection groups, and we discuss special subgroups and fundamental sectors of hyperreflection groups. In the second half of the paper, we prove that Coxeter groups and graph products of groups are examples of hyperreflection groups.

  2. Crystallization and preliminary X-ray crystallographic studies of the ArsI C–As lyase from Thermomonospora curvata

    SciTech Connect

    Nadar, S. Venkadesh; Yoshinaga, Masafumi; Kandavelu, Palani; Sankaran, Banumathi; Rosen, Barry P.

    2014-05-10

    The ArsI C-As lyase from Thermomonospora curvata was expressed, purified and crystallized. The crystals diffracted to 1.46 Å and belong to space group P4{sub 3}2{sub 1}2 or its enantiomer P4{sub 1}2{sub 1}2.

  3. Purification, crystallization and preliminary crystallographic analysis of the biotin–protein ligase from Pyrococcus horikoshii OT3

    SciTech Connect

    Bagautdinov, Bagautdin; Kuroishi, Chizu; Sugahara, Mitsuaki; Kunishima, Naoki

    2005-02-01

    The biotin–protein ligase from P. horikoshii OT3 was overexpressed, purified, crystallized and cocrystallized with biotin, ADP and biotinyl-5?-AMP. The crystals belong to space group P2{sub 1} and diffract to beyond 1.6 Å resolution.

  4. The two- and three-dimensional spin-3/2 random Blume-Capel model by the position space renormalization group

    NASA Astrophysics Data System (ADS)

    El Bouziani, Mohammed; Gaye, Abou

    2013-06-01

    We use the Migdal-Kadanoff renormalization group technique to study the spin-3/2 Blume-Capel model under a random crystal field, in the two- and three-dimensional cases. Studying the fixed points and the phase diagrams established, we find interesting results allowing us to understand the critical behavior of the system. In the two-dimensional case, the randomness, even in small amounts, removes completely the first order transition between the two ferromagnetic phases present, replacing it by a smooth continuation. Only the second order phase transitions occur. In the three-dimensional case, the first order phase transition disappears only at a certain threshold of randomness. Below this threshold, we observe the presence of an end-point where finishes the first order transition line inside the ferromagnetic phases. This end-point reaches T=0 K at a critical value of probability, beyond which only the second order transitions occur.

  5. Purification, crystallization and preliminary X-ray crystallographic analysis of rice lectin from Oryza sativa

    SciTech Connect

    Huang, Yen-Chieh; Lin, Yi-Hung; Shih, Chia-Hao; Shih, Chun-Liang; Chang, Tschining; Chen, Chun-Jung

    2006-02-01

    Rice lectin was crystallized and analyzed by X-ray crystallography. Lectins with sugar-binding specificity are widely distributed in higher plants and various other species. The expression of rice lectin from Oryza sativa is up-regulated in the growing coleoptile when anaerobic stress persists. A rice lectin of molecular weight 15.2 kDa has been crystallized using the hanging-drop vapour-diffusion method. From the diffraction of the lectin crystals at 1.93 Å resolution, the unit cell belongs to space group P3{sub 1}, with unit-cell parameters a = 98.58, b = 98.58, c = 44.72 Å. Preliminary analysis indicates that there are two lectin molecules in an asymmetric unit with a large solvent content, 70.1%.

  6. Preliminary crystallographic study of an acidic phospholipase A2 from Ophiophagus hannah (king cobra).

    PubMed

    Xu, Sujuan; Gu, Lichuan; Wang, Qiuyan; Shu, Yuyan; Lin, Zhengjiong

    2002-10-01

    An acidic phospholipase A(2) (OH APLA(2)-II) with an isoelectric point (pI) of 4.0 was recently isolated from Ophiophagus hannah (king cobra) from Guangxi province, China. Comparison of this enzyme to a previously reported homologous phospholipase A(2) from the same venom shows that it lacks toxicity and exhibits a greater phospholipase activity. OH APLA(2)-II has been crystallized by the hanging-drop vapour-diffusion method using 1,6-hexanediol and magnesium chloride as precipitants. The crystal belongs to space group P6(3), with unit-cell parameters a = b = 98.06, c = 132.39 A. The diffraction data were collected under cryoconditions (100 K) and reduced to 2.1 A resolution. A molecular-replacement solution has been determined and shows that there are six molecules in one asymmetric unit. PMID:12351830

  7. Preliminary crystallographic analysis of a cruciferin protein from seeds of Moringa oleifera.

    PubMed

    Akrem, Ahmed; Yousef, Nasser; Begum, Afshan; Negm, Amr; Meyer, Arne; Perbandt, Markus; Buck, Friedrich; Betzel, Christian

    2014-06-01

    A 55 kDa cruciferin protein has been purified and characterized from seeds of Moringa oleifera plant. Protein blast of N-terminal amino-acid sequence showed 60 % sequence similarity with cruciferin from Brassica napus. The M. oleifera protein has been crystallized applying the sitting drop method using 5 % polyethylene glycol 8,000, 38.5 % 3-methyl-1,5-pentanediol and 0.1 M sodium cacodylate pH 6.5. The crystals belonged to the P6322 hexagonal space group with cell dimensions, a = b = 98.4, c = 274.3 Å. Initial diffraction data have been collected to a resolution of 6 Å. PMID:24705831

  8. Crystallization and preliminary crystallographic analysis of an octaketide-producing plant type III polyketide synthase

    SciTech Connect

    Morita, Hiroyuki; Kondo, Shin; Kato, Ryohei; Wanibuchi, Kiyofumi; Noguchi, Hiroshi; Sugio, Shigetoshi; Abe, Ikuro; Kohno, Toshiyuki

    2007-11-01

    Octaketide synthase from A. arborescens has been overexpressed in E. coli, purified and crystallized. Diffraction data have been collected to 2.6 Å. Octaketide synthase (OKS) from Aloe arborescens is a plant-specific type III polyketide synthase that produces SEK4 and SEK4b from eight molecules of malonyl-CoA. Recombinant OKS expressed in Escherichia coli was crystallized by the hanging-drop vapour-diffusion method. The crystals belonged to space group I422, with unit-cell parameters a = b = 110.2, c = 281.4 Å, ? = ? = ? = 90.0°. Diffraction data were collected to 2.6 Å resolution using synchrotron radiation at BL24XU of SPring-8.

  9. Expression, purification, crystallization and preliminary X-ray crystallographic analysis of Enpp1

    PubMed Central

    Kato, Kazuki; Nishimasu, Hiroshi; Mihara, Emiko; Ishitani, Ryuichiro; Takagi, Junichi; Aoki, Junken; Nureki, Osamu

    2012-01-01

    Enpp1 is an extracellular membrane-bound glycoprotein that regulates bone mineralization by hydrolyzing ATP to generate pyrophosphate. The extracellular region of mouse Enpp1 was expressed in HEK293S GnT1? cells, purified using the TARGET tag/P20.1-Sepharose system and crystallized. An X-­ray diffraction data set was collected to 3.0?Å resolution. The crystal belonged to space group P31, with unit-cell parameters a = b = 105.3, c = 173.7?Å. A single-wavelength anomalous dispersion (SAD) data set was also collected to 2.7?Å resolution using a selenomethionine-labelled crystal. The experimental phases determined by the SAD method produced an interpretable electron-density map. PMID:22750863

  10. Crystallographic, vibrational and DFT studies of 1-(2-hydroxy-4,5-dimethylphenyl)ethanone.

    PubMed

    Chidan Kumar, Chandraju Sadolalu; Parlak, Cemal; Fun, Hoong Kun; Tursun, Mahir; Bilge, Metin; Chandraju, Siddegowda; ?enyel, Mustafa

    2015-10-01

    Molecular structure and properties of 1-(2-hydroxy-4,5-dimethylphenyl)ethanone were experimentally investigated by X-ray diffraction technique and vibrational spectroscopy. Experimental results on the molecular structure of the reported compound were supported with computational studies using the density functional theory (DFT), with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311+G(3df,p) basis set. Potential energy distribution (PED) and potential energy surface (PES) analyses were performed to identify characteristic frequencies and reliable conformational analysis correspondingly. The compound crystallizes in monoclinic space group C2/c with the CO up-OH down conformation. There is a good agreement between the experimentally determined geometrical parameters and vibrational frequencies of the compound to those predicted theoretically. PMID:25989614

  11. Purification, crystallization and preliminary crystallographic analysis of the minor pilin FctB from Streptococcus pyogenes

    PubMed Central

    Linke, Christian; Young, Paul G.; Kang, Hae Joo; Proft, Thomas; Baker, Edward N.

    2010-01-01

    The minor pilin FctB is an integral part of the pilus assembly expressed by Streptococcus pyogenes. Since it is located at the cell wall, it can be hypothesized that it functions as a cell-wall anchor for the streptococcal pilus. In order to elucidate its structure, the genes for FctB from the S. pyogenes strains 90/306S and SF370 were cloned for overexpression in Escherichia coli. FctB from strain 90/306S was crystallized by the sitting-drop vapour-diffusion method using sodium citrate as a precipitant. The hexagonal FctB crystals belonged to space group P61 or P65, with unit-cell parameters a = b = 95.15, c = 100.25?Å, and diffracted to 2.9?Å resolution. PMID:20124716

  12. Overproduction, purification and preliminary crystallographic analysis of the carbohydrate-recognition domain of human langerin

    SciTech Connect

    Thépaut, Michel; Vivès, Corinne; Pompidor, Guillaume; Kahn, Richard; Fieschi, Franck

    2008-02-01

    Crystals of the carbohydrate-recognition domain of human langerin were obtained that diffracted synchrotron radiation to 1.5 Å resolution. Langerin, a lectin that is specific to Langerhans cells, interacts with glyco@@conjugates through its carbohydrate-recognition domain (CRD). This carbohydrate binding occurs by an avidity-based mechanism that is enabled by the neck domain responsible for trimerization. Langerin binds HIV through its CRD and thus plays a protective role against its propagation by the internalization of virions in Birbeck granules. Here, the overproduction, purification and crystallization of the langerin CRD is reported. Crystals obtained by the hanging-drop vapour-diffusion method allowed the collection of a complete data set to 1.5 Å resolution and belonged to the tetragonal space group P4{sub 2}, with unit-cell parameters a = b = 79.55, c = 90.14 Å.

  13. Cloning, expression, purification and preliminary crystallographic characterization of a shikimate dehydrogenase from Corynebacterium glutamicum

    SciTech Connect

    Schoepe, Jan Niefind, Karsten; Chatterjee, Shivani; Schomburg, Dietmar

    2006-07-01

    The crystallization and preliminary X-ray characterization of a shikimate dehydrogenase from C. glutamicum is presented. The shikimate dehydrogenase from Corynebacterium glutamicum has been cloned into an Escherichia coli expression vector, overexpressed and purified. Native crystals were obtained by the vapour-diffusion technique using 2-methyl-2,4-pentanediol as a precipitant. The crystals belong to the centred monoclinic space group C2, with unit-cell parameters a = 118.77, b = 63.17, c = 35.67 Å, ? = 92.26° (at 100 K), and diffract to 1.64 Å on a synchrotron X-ray source. The asymmetric unit is likely to contain one molecule, corresponding to a packing density of 2.08 Å{sup 3} Da{sup ?1} and a solvent content of about 41%.

  14. Crystallization and preliminary crystallographic analysis of p40{sup phox}, a regulatory subunit of NADPH oxidase

    SciTech Connect

    Honbou, Kazuya; Yuzawa, Satoru; Suzuki, Nobuo N.; Fujioka, Yuko; Sumimoto, Hideki; Inagaki, Fuyuhiko

    2006-10-01

    Human p40{sup phox} was expressed, purified and crystallized. Diffraction data were collected to a resolution of 3.0 Å. p40{sup phox} is a cytosolic component of the phagocyte NADPH oxidase, which is responsible for production of the superoxide that kills invasive microorganisms. Full-length p40{sup phox} was expressed in Escherichia coli, purified and crystallized by the sitting-drop vapour-diffusion method at 293 K using polyethylene glycol 20 000 as a precipitant. Diffraction data were collected to 3.0 Å resolution at 100 K using synchrotron radiation. The crystal belongs to space group C222{sub 1}, with unit-cell parameters a = 146.27, b = 189.81, c = 79.88 Å. This crystal was estimated to contain two or three protein molecules per asymmetric unit from the acceptable range of volume-to-weight ratio values.

  15. Purification, crystallization and preliminary crystallographic analysis of deoxyuridine triphosphate nucleotidohydrolase from Arabidopsis thaliana

    SciTech Connect

    Bajaj, Mamta; Moriyama, Hideaki

    2007-05-01

    The first crystallization of deoxyuridine triphosphate nucleotidohydrolase from plant, Arabidopsis thaliana, has been performed. An additive, taurine, was effective in producing the single crystal. The deoxyuridine triphosphate nucleotidohydrolase gene from Arabidopsis thaliana was expressed and the gene product was purified. Crystallization was performed by the hanging-drop vapour-diffusion method at 298 K using 2 M ammonium sulfate as the precipitant. X-ray diffraction data were collected to 2.2 Å resolution using Cu K? radiation. The crystal belongs to the orthorhombic space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 69.90, b = 70.86 Å, c = 75.55 Å. Assuming the presence of a trimer in the asymmetric unit, the solvent content was 30%, with a V{sub M} of 1.8 Å{sup 3} Da{sup ?1}.

  16. Crystallographic studies of the structured core domain of Knr4 from Saccharomyces cerevisiae.

    PubMed

    Julien, Sylviane; Tondl, Patrick; Durand, Fabien; Dagkessamanskaia, Adilia; van Tilbeurgh, Herman; François, Jean Marie; Mourey, Lionel; Zerbib, Didier; Martin-Yken, Hélène; Maveyraud, Laurent

    2015-09-01

    The potentially structured core domain of the intrinsically disordered protein Knr4 from Saccharomyces cerevisiae, comprising residues 80-340, was expressed in Escherichia coli and crystallized using the hanging-drop vapour-diffusion method. Selenomethionine-containing (SeMet) protein was also purified and crystallized. Crystals of both proteins belonged to space group P6522, with unit-cell parameters a = b = 112.44, c = 265.21?Å for the native protein and a = b = 112.49, c = 262.21?Å for the SeMet protein, and diffracted to 3.50 and 3.60?Å resolution, respectively. There are two molecules in the asymmetric unit related by a twofold axis. The anomalous signal of selenium was recorded and yielded an electron-density map of sufficient quality to allow the identification of secondary-structure elements. PMID:26323295

  17. Purification, crystallization and preliminary crystallographic characterization of the caspase-recruitment domain of human Nod1

    SciTech Connect

    Srimathi, Thiagarajan; Robbins, Sheila L.; Dubas, Rachel L.; Seo, Jang-Hoon; Park, Young Chul

    2007-01-01

    The caspase-recruitment domain of the cytosolic pathogen receptor Nod1 was crystallized. X-ray diffraction data were collected to 1.9 Å resolution. The caspase-recruitment domain (CARD) is known to play an important role in apoptosis and inflammation as an essential protein–protein interaction domain. The CARD of the cytosolic pathogen receptor Nod1 was overexpressed in Escherichia coli and purified by affinity chromatography and gel filtration. The purified CARD was crystallized at 277 K using the microseeding method. X-ray diffraction data were collected to 1.9 Å resolution. The crystals belong to space group P3{sub 1} or P3{sub 2}, with unit-cell parameters a = b = 79.1, c = 80.9 Å. Preliminary analysis indicates that there is one dimeric CARD molecule in the asymmetric unit.

  18. Crystallization and Preliminary X-Ray Crystallographic Analysis of Human Plasma Platelet Activating Factor Acetylhydrolase

    SciTech Connect

    Samanta, U.; Wilder, C; Bahnson, B

    2009-01-01

    The plasma form of the human enzyme platelet activating factor acetylhydrolase (PAF-AH) has been crystallized, and X-ray diffraction data were collected at a synchrotron source to a resolution of 1.47 {angstrom}. The crystals belong to space group C2, with unit cell parameters of a = 116.18, b = 83.06, c = 96.71 {angstrom}, and {beta} = 115.09 and two molecules in the asymmetric unit. PAF-AH functions as a general anti-inflammatory scavenger by reducing the levels of the signaling molecule PAF. Additionally, the LDL bound enzyme has been linked to atherosclerosis due to its hydrolytic activities of pro-inflammatory agents, such as sn-2 oxidatively fragmented phospholipids.

  19. Purification, identification and preliminary crystallographic studies of a 2S albumin seed protein from Lens culinaris

    PubMed Central

    Gupta, Pankaj; Gaur, Vineet; Salunke, Dinakar M.

    2008-01-01

    Lens culinaris (lentil) is a widely consumed high-protein-content leguminous crop. A 2S albumin protein (26.5?kDa) has been identified using NH2-terminal sequencing from a 90% ammonium sulfate saturation fraction of total L. culinaris seed protein extract. The NH2-terminal sequence shows very high homology to PA2, an allergy-related protein from Pisum sativum. The 2S albumin protein was purified using a combination of size-exclusion and ion-exchange chromatography. Crystals of the 2S seed albumin obtained using the hanging-drop vapour-diffusion method diffracted to 2.5?Å resolution and were indexed in space group P41 (or P43), with unit-cell parameters a = b = 78.6, c = 135.2?Å. PMID:18678944

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

    PubMed Central

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

    2008-01-01

    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 P41 (or P43), with unit-cell parameters a = b = 150.7, c = 164.9?Å. PMID:18097098

  1. Purification, identification and preliminary crystallographic studies of an allergenic protein from Solanum melongena.

    PubMed

    Jain, Abha; Salunke, Dinakar Masanu

    2015-02-01

    Solanum melongena (eggplant), a member of the Solanaceae family, is a widely cultivated vegetable crop and is commonly used as a food throughout the world. Allergic reactions caused by members of this family are well known. However, mechanistic analyses to understand their molecular basis have not been adequately explored. In order to address this issue, the 7S vicilin protein (SM80.1) of size 45 kDa was purified from seeds of S. melongena by ammonium sulfate fractionation and size-exclusion chromatography. Significant homology of SM80.1 to an allergy-related protein from S. lycopersicum was identified through a BLAST search. Crystallization attempts with purified protein using the hanging-drop vapour-diffusion method led to hexagonal-shaped crystals. The crystals diffracted to 2.21 Å resolution and belonged to space group P6322, with unit-cell parameters a = 117.9, c = 123.5 Å. PMID:25664800

  2. Crystallization and preliminary X-ray crystallographic study of disproportionating enzyme from potato

    SciTech Connect

    Imamura, Kayo; Matsuura, Takanori; Ye, Zhengmao; Takaha, Takeshi; Fujii, Kazutoshi; Kusunoki, Masami; Nitta, Yasunori

    2005-01-01

    Disproportionating enzyme from potato was crystallized and preliminarily analyzed using X-ray diffraction. Disproportionating enzyme (D-enzyme; EC 2.4.1.25) is a 59 kDa protein that belongs to the ?-amylase family. D-enzyme catalyses intramolecular and intermolecular transglycosylation reactions of ?-1,4 glucan. A crystal of the D-enzyme from potato was obtained by the hanging-drop vapour-diffusion method. Preliminary X-ray data showed that the crystal diffracts to 2.0 Å resolution and belongs to space group C222{sub 1}, with unit-cell parameters a = 69.7, b = 120.3, c = 174.2 Å.

  3. Strategies, Programs and Projects 2008 of the Astrophysical Group "SPACE-Universidad Nacional Mayor De San Marcos, Peru" - Preparing for the IYA2009

    NASA Astrophysics Data System (ADS)

    Vera, Victor; Aguilar, M.; Huisacayna, J.

    2008-05-01

    We present a review of our efforts to introduce astronomy as scientific career in Peru, showing how our astronomy outreach programs have been one of the most important keys to reach our national astronomical scientific goals, remarking the crucial role that the celebration of the IYA2009 must play, in order to promote PhD programmes in astronomy in developing countries. We show the importance of the creation of the Seminario Permanente de Astronomía y Ciencias Espaciales (SPACE) in the Universidad Nacional Mayor de San Marcos, as an academic scientific and cultural center in Peru, to support our 26 years-old "Astronomical Fridays” which are addressed to wide range of public, from schoolchildren to scientists. We also show how important was to rediscover our ancient astronomical cultural past of Incas in order to promote the construction of a Astronomical Center located near Cusco city over 4000 meters above sea level, which includes a tourist-educational observatory, a scientific optical observatory and a solar radio observatory.

  4. Space Resources

    NASA Technical Reports Server (NTRS)

    McKay, Mary Fae (Editor); McKay, David S. (Editor); Duke, Michael S. (Editor)

    1992-01-01

    Space resources must be used to support life on the Moon and exploration of Mars. Just as the pioneers applied the tools they brought with them to resources they found along the way rather than trying to haul all their needs over a long supply line, so too must space travelers apply their high technology tools to local resources. The pioneers refilled their water barrels at each river they forded; moonbase inhabitants may use chemical reactors to combine hydrogen brought from Earth with oxygen found in lunar soil to make their water. The pioneers sought temporary shelter under trees or in the lee of a cliff and built sod houses as their first homes on the new land; settlers of the Moon may seek out lava tubes for their shelter or cover space station modules with lunar regolith for radiation protection. The pioneers moved further west from their first settlements, using wagons they had built from local wood and pack animals they had raised; space explorers may use propellant made at a lunar base to take them on to Mars. The concept for this report was developed at a NASA-sponsored summer study in 1984. The program was held on the Scripps campus of the University of California at San Diego (UCSD), under the auspices of the American Society for Engineering Education (ASEE). It was jointly managed under the California Space Inst. and the NASA Johnson Space Center, under the direction of the Office of Aeronautics and Space Technology (OAST) at NASA Headquarters. The study participants (listed in the addendum) included a group of 18 university teachers and researchers (faculty fellows) who were present for the entire 10-week period and a larger group of attendees from universities, Government, and industry who came for a series of four 1-week workshops. The organization of this report follows that of the summer study. Space Resources consists of a brief overview and four detailed technical volumes: (1) Scenarios; (2) Energy, Power, and Transport; (3) Materials; (4) Social Concerns. Although many of the included papers got their impetus from workshop discussions, most have been written since then, thus allowing the authors to base new applications on established information and tested technology. All these papers have been updated to include the authors' current work. This overview, drafted by faculty fellow Jim Burke, describes the findings of the summer study, as participants explored the use of space resources in the development of future space activities and defined the necessary research and development that must precede the practical utilization of these resources. Space resources considered included lunar soil, oxygen derived from lunar soil, material retrieved from near-Earth asteroids, abundant sunlight, low gravity, and high vacuum. The study participants analyzed the direct use of these resources, the potential demand for products from them, the techniques for retrieving and processing space resources, the necessary infrastructure, and the economic tradeoffs. This is certainly not the first report to urge the utilization of space resources in the development of space activities. In fact, Space Resources may be seen as the third of a trilogy of NASA Special Publications reporting such ideas arising from similar studies. It has been preceded by Space Settlements: A Design Study (NASA SP-413) and Space Resources and Space Settlements (NASA SP-428). And other, contemporaneous reports have responded to the same themes. The National Commission on Space, led by Thomas Paine, in Pioneering the Space Frontier, and the NASA task force led by astronaut Sally Ride, in Leadership and America's Future in Space, also emphasize expansion of the space Infrastructure; more detailed exploration of the Moon, Mars, and asteroids; an early start on the development of the technology necessary for using space resources; and systematic development of the skills necessary for long-term human presence in space. Our report does not represent any Government-authorized view or official NASA policy. NASA's official response to these challenging op

  5. Expression, purification and preliminary crystallographic studies of human glutamate oxaloacetate transaminase 1 (GOT1).

    PubMed

    Jiang, Xiuping; Chang, Haiyang; Zhou, Yong

    2015-09-01

    Glutamate oxaloacetate transaminase (GOT) catalyzes the reversible reaction of l-aspartate and ?-ketoglutarate into oxaloacetate and L-glutamate and plays a key role in carbon and nitrogen metabolism in all organisms. In human tissues, GOTs are pyridoxal 5'-phosphate-dependent (PLP) enzymes which exist in cytoplasm and mitochondrial forms, GOT1 and GOT2, respectively. GOT1 expression correlates with the growth of several tumors because cancer cells can utilize the amino acid glutamine to fuel anabolic processes, and therefore, GOT1 represents a new therapeutic target in cancer. In this work, human GOT1 was expressed in Escherichia coli periplasmic space, and purified by a combination of His-tag immobilized metal-ion affinity chromatography and anion exchange chromatography. Optimal activity of the enzyme occurred at a temperature of 37 °C and a pH of 7.5. Cations such as Na(+), K(+) and Mg(2+) slightly inhibited the activity of recombinant human GOT1, while Zn(2+), Mn(2+), Cu(2+), Ni(2+), Co(2+) and Ca(2+) had stronger inhibitory effects. Crystals of human GOT1 were grown using the hanging-drop vapor diffusion method at 4°C with 0.1M Bis-Tris pH 6.0% and 21% (w/v) PEG 3350. The crystals diffracted to 2.99Å resolution and belonged to space group P43212 with the unit cell parameters a = b = 93.4, c = 107.4Å, ? = ? = ? = 90°. PMID:26003525

  6. Magnetic versus crystallographic fabrics in a basaltic lava flow Jero^me BascouT, Pierre Camps, Jean Marie Dautria

    E-print Network

    Demouchy, Sylvie

    Magnetic versus crystallographic fabrics in a basaltic lava flow Je´ro^me BascouT, Pierre Camps) is perpendicular to the surface of the lava flow. This normal fabric has been observed in many basaltic flows as basaltic lavas) in which AMS is principally carried by ferromagnetic minerals, various factors could compli

  7. Effect of seed layers in improving the crystallographic texture of CoCrPt perpendicular recording media

    E-print Network

    Laughlin, David E.

    Effect of seed layers in improving the crystallographic texture of CoCrPt perpendicular recording, Pennsylvania 15213-3890 In this work, we have systematically investigated the effect of Ti and Ta seed layers. Both Ti and Ta improve the texture of CoCrPt perpendicular magnetic media depending on the seed layer

  8. Similar quartz crystallographic textures in rocks of continental earth's crust (by neutron diffraction data): II. Quartz textures in monophase rocks

    SciTech Connect

    Nikitin, A. N. Ivankina, T. I.; Ullemeyer, K.; Vasin, R. N.

    2008-09-15

    The types of quartz textures found in a large collection of multiphase rocks from different regions of the earth are analyzed. Crystallographic textures of granulite, amphibolite, slate, and gneiss samples are measured, classified, and compared with the similar textures of monomineral rocks.

  9. The effect of crystallographic texture on stress-induced martensitic transformation in NiTi: A computational analysis.

    PubMed

    Weafer, F M; Guo, Y; Bruzzi, M S

    2016-01-01

    NiTi?s superelasticity is exploited in a number of biomedical devices, in particular self-expanding endovascular stents. These stents are often laser-cut from textured micro-tubing; texture is the distribution of crystallographic grain orientations in a polycrystalline material which has been experimentally shown to have a marked influence on mechanical properties. This study offers a computational examination into the effect of texture on the stress-induced martensite transformation (SIMT) in a micro-dogbone NiTi specimen subject to tensile loading. Finite Element Analysis (FEA) is employed to simulate the transformational behaviour of the specimen on a micro-scale level. To represent a realistic grain structure in the FEA model, grains present in a 200µm×290µm test site located at the centre edge of the specimen were identified using Scanning Electron Microscopy (SEM). Grains are assumed to have homogenous behaviour with properties varying according to their crystallographic orientation to the loading direction. Required material properties were extracted from uniaxial stress-strain curves of single crystals for each crystallographic orientation for input into the in-built UMAT/Nitinol. The orientation of each grain in the test site was identified using Electron Back-Scatter Diffraction (EBSD) techniques. In this way, a quantitative explanation is offered to the effect of crystallographic texture on SIMT. Finally, the evolution of grains in the specimen, during the transformation process, was experimentally investigated by means of an in-situ SEM tensile test. PMID:26334356

  10. Influence of crystallographic orientation on the response of copper crystallites to nanoindentation

    SciTech Connect

    Korchuganov, Aleksandr V.; Kryzhevich, Dmitrij S. E-mail: kost@ispms.tsc.ru; Zolnikov, Konstantin P. E-mail: kost@ispms.tsc.ru; Psakhie, Sergey G.

    2014-11-14

    Molecular dynamics simulation was performed to study the features of nucleation and development of plastic deformation in copper crystallites in nanoindentation with different crystallographic orientations of their loaded surface: (011), (001), and (111). Atomic interaction was described by a potential constructed in terms of the embedded atom method. It is shown that behavior of the crystallite reaction force correlates well with a change in the fraction of atoms involved in local structural rearrangements. The generation of local structural changes decreases the slope of the crystallite reaction force curve or results in an extremum due to internal stress relaxation. Analysis of structural changes in the material being indented demonstrates that the orientation of its loaded surface greatly affects the features of nucleation and development of plastic deformation.

  11. Pure single crystallographic form of TiO2 nanoparticles: Preparation and characterization

    NASA Astrophysics Data System (ADS)

    Bhatt, Piyush J.; Tomar, Laxmi J.; Desai, Rahul K.; Chakrabarty, Bishwajit S.

    2015-06-01

    TiO2 nanoparticles in three pure crystallographic forms (anatase, rutile and Brookite) have been prepared by hydrothermal and precipitation method. XRD analysis showed that the prepared nanoparticles using hydrothermal method for 2h and 24h were pure Brookite and pure anatase respectively. Pure rutile phase of TiO2 nanoparticles has been obtained by precipitation method. The average crystallite size for anatase, rutile and Brookite was found to be 14.71 nm, 12.88 nm and 5.27 nm respectively. This nano size of crystals has produced lattice strain in material, and this strain varies with size and structure. The UV-Visible absorption analysis showed that the energy gaps for anatase, rutile and Brookite are 3.32 eV, 2.45 eV and 2.60 eV respectively. Refractive index of all the samples has been changed compared to the bulk TiO2.

  12. Conformational analysis of environmental agents: use of X-ray crystallographic data to determine molecular reactivity.

    PubMed Central

    Cody, V

    1985-01-01

    This paper explores the use of crystallographic techniques as an aid in understanding the molecular reactivities of a number of agents that are of concern to pharmacologists and toxicologists. The selected examples demonstrate the role of structural data in the determination of absolute configuration, configurational flexibility and active-site topology for a reactive species. For example, the role of absolute stereochemistry in understanding synthetic pyrethroid structure-activity relationships is shown from analysis of their crystal structures; conformational flexibility among DDT analogues, and the importance of conformational and electronic properties in phenylalkanoic acid herbicides are shown from systematic analysis of their crystal structures; and interpretation of active-site stereochemistry is made by study of computer modeling of enzyme inhibitors in the active sites of related protein crystal structures. Thus, the observed patterns in conformational flexibility and their resultant effects on substrate pharmacological profile can be interpreted in understanding the molecular level events that influence biological reactivity. PMID:3905372

  13. Bi-crystallographic lattice structure directs grain boundary motion under shear stress

    NASA Astrophysics Data System (ADS)

    Wan, Liang; Han, Weizhong; Chen, Kai

    2015-08-01

    Shear stress driven grain boundary (GB) migration was found to be a ubiquitous phenomenon in small grained polycrystalline materials. Here we show that the GB displacement shift complete (DSC) dislocation mechanism for GB shear coupled migration is still functioning even if the geometry orientation of the GBs deviates a few degrees from the appropriate coincidence site lattice (CSL) GBs. It means that any large angle GB can have a considerable chance to be such a “CSL-related GB” for which the shear coupled GB migration motion can happen by the GB DSC dislocation mechanism. We conclude that the CSL-DSC bi-crystallographic lattice structure in GB is the main reason that GB can migrate under shear stress.

  14. Dianthraceno[a,e]pentalenes: synthesis, crystallographic structures and applications in organic field-effect transistors.

    PubMed

    Dai, Gaole; Chang, Jingjing; Zhang, Wenhua; Bai, Shiqiang; Huang, Kuo-Wei; Xu, Jianwei; Chi, Chunyan

    2015-01-11

    Two soluble and stable dianthraceno[a,e]pentalenes with two (DAP1) and six (DAP2) phenyl substituents were synthesized. Both compounds possess a small energy band gap and show amphoteric redox behaviour due to intramolecular donor-accepter interactions. X-ray crystallographic analysis revealed that DAP2 has a closely packed structure with multi-dimensional [C-H···?] interactions although there are no ?-? interactions between the dianthraceno[a,e]pentalene cores. As a result, solution-processed field effect transistors based on DAP2 exhibited an average hole mobility of 0.65 cm(2) V(-1) s(-1). Under similar conditions, DAP1 showed an average field effect hole mobility of 0.001 cm(2) V(-1) s(-1). PMID:25406768

  15. Crystallographic studies of RNA hairpins in complexes with recombinant MS2 capsids: implications for binding requirements.

    PubMed Central

    Grahn, E; Stonehouse, N J; Murray, J B; van den Worm, S; Valegård, K; Fridborg, K; Stockley, P G; Liljas, L

    1999-01-01

    The coat protein of bacteriophage MS2 is known to bind specifically to an RNA hairpin formed within the MS2 genome. Structurally this hairpin is built up by an RNA double helix interrupted by one unpaired nucleotide and closed by a four-nucleotide loop. We have performed crystallographic studies of complexes between MS2 coat protein capsids and four RNA hairpin variants in order to evaluate the minimal requirements for tight binding to the coat protein and to obtain more information about the three-dimensional structure of these hairpins. An RNA fragment including the four loop nucleotides and a two-base-pair stem but without the unpaired nucleotide is sufficient for binding to the coat protein shell under the conditions used in this study. In contrast, an RNA fragment containing a stem with the unpaired nucleotide but missing the loop nucleotides does not bind to the protein shell. PMID:9917072

  16. EBSD study on crystallographic texture and microstructure development of cold-rolled FePd alloy

    SciTech Connect

    Lin, Hung-Pin; Ng, Tin-San; Kuo, Jui-Chao; Chen, Yen-Chun; Chen, Chun-Liang; Ding, Shi-Xuan

    2014-07-01

    The crystallographic texture and microstructure of FePd alloy after cold-rolling deformation were investigated using electron backscatter diffraction. The major orientations of twin copper and copper after 50% thickness reduction were observed in face-centered cubic-disordered FePd alloy, whereas the main orientation was obtained from brass type after 90% cold rolling. Increase in cold rolling resulted in the change of preferred orientation from copper to brass. Decrease in orientation intensity of copper also increased that of Goss and brass. - Highlights: • The evolution of texture and microstructure in FePd alloy was investigated after cold rolling using EBSD. • Increasing in reduction leads to the change of texture from Copper-type to Brass-type. • The reduction of Copper orientation results in increasing in Goss and Brass orientations.

  17. Bi-crystallographic lattice structure directs grain boundary motion under shear stress

    PubMed Central

    Wan, Liang; Han, Weizhong; Chen, Kai

    2015-01-01

    Shear stress driven grain boundary (GB) migration was found to be a ubiquitous phenomenon in small grained polycrystalline materials. Here we show that the GB displacement shift complete (DSC) dislocation mechanism for GB shear coupled migration is still functioning even if the geometry orientation of the GBs deviates a few degrees from the appropriate coincidence site lattice (CSL) GBs. It means that any large angle GB can have a considerable chance to be such a “CSL-related GB” for which the shear coupled GB migration motion can happen by the GB DSC dislocation mechanism. We conclude that the CSL-DSC bi-crystallographic lattice structure in GB is the main reason that GB can migrate under shear stress. PMID:26304553

  18. Catalyst-directed crystallographic orientation control of GaN nanowire growth.

    PubMed

    Kuykendall, Tevye R; Altoe, M Virginia P; Ogletree, D Frank; Aloni, Shaul

    2014-12-10

    In this work, we demonstrate that catalyst composition can be used to direct the crystallographic growth axis of GaN nanowires. By adjusting the ratio of gold to nickel in a bimetallic catalyst, we achieved selective growth of dense, uniform nanowire arrays along two nonpolar directions. A gold-rich catalyst resulted in single-crystalline nanowire growth along the ?11?00? or m axis, whereas a nickel-rich catalyst resulted in nanowire growth along the ?112?0? or a axis. The same growth control was demonstrated on two different epitaxial substrates. Using proper conditions, many of the nanowires were observed to switch direction midgrowth, resulting in monolithic single-crystal structures with segments of two distinct orientations. Cathodoluminescence spectra revealed significant differences in the optical properties of these nanowire segments, which we attribute to the electronic structures of their semipolar {112?2} or {11?01} sidewalls. PMID:25390285

  19. Crystallographic considerations of the delta in equilibrium. cap alpha. displacive transformation in plutonium alloys

    SciTech Connect

    Adler, P.H.; Olson, G.B.

    1986-06-10

    Determination of invariant-plane strain crystallographic solutions for martensitic transformation between the FCC delta and monoclinic ..cap alpha.. phases in plutonium alloys, using three possible lattice correspondences and 53 possible lattice-invariant shear systems, identifies the most probable delta-..cap alpha.. lattice correspondence. The operative lattice-invariant shear systems are predicted by comparison of both shape strain magnitudes and computed interfacial energies. For delta ..-->.. ..cap alpha.. transformation twinning on (001) (100)/sub ..cap alpha../ is favored, giving a (.817, .538, .208)/sub delta/ habit and a (.947, .269, .174)/sub delta/ shape strain of magnitude m/sub 1/ = .324. The ..cap alpha.. ..-->.. delta transformation favors slip on (111) (101)/sub delta/, giving a (.255, .844, .471)/sub ..cap alpha../ habit and (.822, .466, .355)/sub ..cap alpha../ shape strain of magnitude m/sub 1/ = .417.

  20. Shock-induced breaking of the nanowire with the dependence of crystallographic orientation and strain rate

    PubMed Central

    2011-01-01

    The failure of the metallic nanowire has raised concerns due to its applied reliability in nanoelectromechanical system. In this article, the breaking failure is studied for the [100], [110], and [111] single-crystal copper nanowires at different strain rates. The statistical breaking position distributions of the nanowires have been investigated to give the effects of strain rate and crystallographic orientation on micro-atomic fluctuation in the symmetric stretching of the nanowires. When the strain rate is less than 0.26% ps-1, macro-breaking position distributions exhibit the anisotropy of micro-atomic fluctuation. However, when the strain rate is larger than 3.54% ps-1, the anisotropy is not obvious because of strong symmetric shocks. PMID:21711854