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Sample records for crystallographic space groups

  1. Crystallographic data of double antisymmetry space groups.

    PubMed

    Huang, Mantao; VanLeeuwen, Brian K; Litvin, Daniel B; Gopalan, Venkatraman

    2014-07-01

    This paper presents crystallographic data of double antisymmetry space groups, including symmetry-element diagrams, general-position diagrams and positions, with multiplicities, site symmetries, coordinates, spin vectors, roto vectors and displacement vectors. PMID:25970195

  2. The crystallographic chameleon: when space groups change skin.

    PubMed

    Nespolo, Massimo; Aroyo, Mois I

    2016-09-01

    Volume A of International Tables for Crystallography is the reference for space-group information. However, the content is not exhaustive because for many space groups a variety of settings may be chosen but not all of them are described in detail or even fully listed. The use of alternative settings may seem an unnecessary complication when the purpose is just to describe a crystal structure; however, these are of the utmost importance for a number of tasks, such as the investigation of structure relations between polymorphs or derivative structures, the study of pseudo-symmetry and its potential consequences, and the analysis of the common substructure of twins. The aim of the article is twofold: (i) to present a guide to expressing the symmetry operations, the Hermann-Mauguin symbols and the Wyckoff positions of a space group in an alternative setting, and (ii) to point to alternative settings of space groups of possible practical applications and not listed in Volume A of International Tables for Crystallography. PMID:27580201

  3. Algorithms for deriving crystallographic space-group information. II: Treatment of special positions

    SciTech Connect

    Grosse-Kunstleve, Ralf W.; Adams, Paul D.

    2001-10-05

    Algorithms for the treatment of special positions in 3-dimensional crystallographic space groups are presented. These include an algorithm for the determination of the site-symmetry group given the coordinates of a point, an algorithm for the determination of the exact location of the nearest special position, an algorithm for the assignment of a Wyckoff letter given the site-symmetry group, and an alternative algorithm for the assignment of a Wyckoff letter given the coordinates of a point directly. All algorithms are implemented in ISO C++ and are integrated into the Computational Crystallography Toolbox. The source code is freely available.

  4. Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry.

    PubMed

    Mörschel, Philipp; Schmidt, Martin U

    2015-01-01

    A crystallographic quantum-mechanical/molecular-mechanical model (c-QM/MM model) with full space-group symmetry has been developed for molecular crystals. The lattice energy was calculated by quantum-mechanical methods for short-range interactions and force-field methods for long-range interactions. The quantum-mechanical calculations covered the interactions within the molecule and the interactions of a reference molecule with each of the surrounding 12-15 molecules. The interactions with all other molecules were treated by force-field methods. In each optimization step the energies in the QM and MM shells were calculated separately as single-point energies; after adding both energy contributions, the crystal structure (including the lattice parameters) was optimized accordingly. The space-group symmetry was maintained throughout. Crystal structures with more than one molecule per asymmetric unit, e.g. structures with Z' = 2, hydrates and solvates, have been optimized as well. Test calculations with different quantum-mechanical methods on nine small organic molecules revealed that the density functional theory methods with dispersion correction using the B97-D functional with 6-31G* basis set in combination with the DREIDING force field reproduced the experimental crystal structures with good accuracy. Subsequently the c-QM/MM method was applied to nine compounds from the CCDC blind tests resulting in good energy rankings and excellent geometric accuracies.

  5. Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry.

    PubMed

    Mörschel, Philipp; Schmidt, Martin U

    2015-01-01

    A crystallographic quantum-mechanical/molecular-mechanical model (c-QM/MM model) with full space-group symmetry has been developed for molecular crystals. The lattice energy was calculated by quantum-mechanical methods for short-range interactions and force-field methods for long-range interactions. The quantum-mechanical calculations covered the interactions within the molecule and the interactions of a reference molecule with each of the surrounding 12-15 molecules. The interactions with all other molecules were treated by force-field methods. In each optimization step the energies in the QM and MM shells were calculated separately as single-point energies; after adding both energy contributions, the crystal structure (including the lattice parameters) was optimized accordingly. The space-group symmetry was maintained throughout. Crystal structures with more than one molecule per asymmetric unit, e.g. structures with Z' = 2, hydrates and solvates, have been optimized as well. Test calculations with different quantum-mechanical methods on nine small organic molecules revealed that the density functional theory methods with dispersion correction using the B97-D functional with 6-31G* basis set in combination with the DREIDING force field reproduced the experimental crystal structures with good accuracy. Subsequently the c-QM/MM method was applied to nine compounds from the CCDC blind tests resulting in good energy rankings and excellent geometric accuracies. PMID:25537386

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

    PubMed

    Twarock, Reidun; Valiunas, Motiejus; Zappa, Emilio

    2015-11-01

    The architecture of infinite structures with non-crystallographic symmetries can be modelled via aperiodic tilings, but a systematic construction method for finite structures with non-crystallographic symmetry at different radial levels is still lacking. This paper presents a group theoretical method for the construction of finite nested point sets with non-crystallographic symmetry. Akin to the construction of quasicrystals, a non-crystallographic group G is embedded into the point group P of a higher-dimensional lattice and the chains of all G-containing subgroups are constructed. The orbits of lattice points under such subgroups are determined, and it is shown that their projection into a lower-dimensional G-invariant subspace consists of nested point sets with G-symmetry at each radial level. The number of different radial levels is bounded by the index of G in the subgroup of P. In the case of icosahedral symmetry, all subgroup chains are determined explicitly and it is illustrated that these point sets in projection provide blueprints that approximate the organization of simple viral capsids, encoding information on the structural organization of capsid proteins and the genomic material collectively, based on two case studies. Contrary to the affine extensions previously introduced, these orbits endow virus architecture with an underlying finite group structure, which lends itself better to the modelling of dynamic properties than its infinite-dimensional counterpart. PMID:26522406

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

    PubMed

    Twarock, Reidun; Valiunas, Motiejus; Zappa, Emilio

    2015-11-01

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

  8. 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.

  9. 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).

  10. Crystallographic Information Resources

    ERIC Educational Resources Information Center

    Glasser, Leslie

    2016-01-01

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

  11. 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.

  12. Electronic structure of the sulfonyl and phosphonyl groups: a computational and crystallographic study.

    PubMed

    Denehy, Emma; White, Jonathan M; Williams, Spencer J

    2007-10-15

    A computational and X-ray crystallographic investigation of the electronic and geometric structures of a range of sulfonyl (-SO(2)-) and phosphonyl (-PO(2)--) containing species was undertaken to investigate the nature of valency and bonding in these functional groups. The traditional representation of sulfonyl and phosphonyl species is with octet-violating Lewis structures, which require d-orbital participation at the central atom. However, computational studies cast serious doubt upon this bonding model. In this work, we have employed NBO/NRT analysis to investigate hybridization, atomic formal charges, donor-acceptor interactions, and resonance structure contributions. Our results predict that within sulfonyl and phosphonyl systems, bonding interactions are highly polarized, of the form X+-Y- (X = P, S), and possess additional contributions from reciprocal n --> sigma* interactions where substituents off sulfur or phosphorus simultaneously act as donors and acceptors. Experimental evidence for the proposed bonding arrangement is provided for the sulfonyl functional group through a series of low-temperature X-ray structure correlations for sulfate monoesters, sulfamates, and methanesulfonates. Examination of changes to bond lengths and geometries upon substituent variation support the computational results. Together, our studies lend support for a bonding network in sulfonyl and phosphonyl groups composed of polar interactions augmented with reciprocal hyperconjugative bonding, which does not necessitate significant d-orbital participation nor formal octet violation at the central sulfur or phosphorus. PMID:17880060

  13. Symmetric spaces of exceptional groups

    SciTech Connect

    Boya, L. J.

    2010-02-15

    We address the problem of the reasons for the existence of 12 symmetric spaces with the exceptional Lie groups. The 1 + 2 cases for G{sub 2} and F{sub 4}, respectively, are easily explained from the octonionic nature of these groups. The 4 + 3 + 2 cases on the E{sub 6,7,8} series require the magic square of Freudenthal and, for the split case, an appeal to the supergravity chain in 5, 4, and 3 space-time dimensions.

  14. 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.

  15. 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.

  16. Deformed phase spaces with group valued momenta

    NASA Astrophysics Data System (ADS)

    Arzano, Michele; Nettel, Francisco

    2016-10-01

    We introduce a general framework for describing deformed phase spaces with group valued momenta. Using techniques from the theory of Poisson-Lie groups and Lie bialgebras we develop tools for constructing Poisson structures on the deformed phase space starting from the minimal input of the algebraic structure of the generators of the momentum Lie group. The tools developed are used to derive Poisson structures on examples of group momentum space much studied in the literature such as the n -dimensional generalization of the κ -deformed momentum space and the S L (2 ,R ) momentum space in three space-time dimensions. We discuss classical momentum observables associated to multiparticle systems and argue that these combine according the usual four-vector addition despite the non-Abelian group structure of momentum space.

  17. The International Space Life Sciences Working Group.

    PubMed

    Vernikos, J; Ahlf, P R

    1998-07-01

    The International Space Life Sciences Working Group (ISLSWG) is made up of representatives from five space agencies: the National Aeronautics and Space Administration (NASA), the European Space Agency (ESA), the Canadian Space Agency (CSA), the Centre National d'Etudes Spatiale (CNES), the Deutsches Zentrum fur Luft- und Raumfahrt (DLR, formerly the Deutsche Agentur fur Raumfahrtangelegenheiten or DARA), and the National Space Development Agency of Japan (NASDA). The group met for the first time in 1989, and since that time has developed a Strategic Plan and has taken concrete steps to implement this plan. The result is a closely coordinated international program of Space Life Sciences which will enable optimal utilization of space flight opportunities.

  18. 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.

  19. Crystallographic oxide phase identification of char deposits obtained from space shuttle Columbia window debris

    NASA Astrophysics Data System (ADS)

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

    2010-09-01

    Char deposits on recovered fragments of space shuttle Columbia windowpanes were analyzed to further understand the events that occurred during orbiter reentry and breakup. The TEM analysis demonstrated that 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, indicated that temperatures well above the Ti melt point were experienced. The stratified observations implied that additional exothermic reactions, expectedly metal combustion of a Ti-6Al-4V structure, had to occur for oxide formation. Results are significant for aerospace vehicles, where thermal protection system (TPS) breaches could cause material originally designed for substructural applications to be in direct path with reentry plasma.

  20. 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

  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. Purification, crystallization, and preliminary X-ray crystallographic analysis of the Group III chaperonin from Carboxydothermus hydrogenoformans.

    PubMed

    An, Young Jun; Rowland, Sara E; Robb, Frank T; Cha, Sun-Shin

    2016-06-01

    Chaperonins (CPNs) are megadalton sized ATP-dependent nanomachines that facilitate protein folding through complex cycles of complex allosteric articulation. They consist of two back-to-back stacked multisubunit rings. CPNs are usually classified into Group I and Group II. Here, we report the crystallization of both the AMPPNP (an ATP analogue) and ADP bound forms of a novel CPN, classified as belonging to a third Group, recently discovered in the extreme thermophile Carboxydothermus hydrogenoformans. Crystals of the two forms were grown by the vapor batch crystallization method at 295 K. Crystals of the Ch-CPN/AMPPNP complex diffracted to 3.0 Å resolution and belonged to the space group P422, with unit-cell parameters a = b = 186.166, c = 160.742 Å. Assuming the presence of four molecules in the asymmetric unit, the solvent content was estimated to be about 60.02%. Crystals of the Ch-CPN/ADP complex diffracted to 4.0 Å resolution and belonged to the space group P4212, with unit-cell parameters a = b = 209.780, c = 169.813Å. Assuming the presence of four molecules in the asymmetric unit, the solvent content was estimated to be about 70.19%.

  3. Crystallographic Analysis of Ground and Space Thermostable T1 Lipase Crystal Obtained via Counter Diffusion Method Approach

    PubMed Central

    Mohamad Aris, Sayangku Nor Ariati; Thean Chor, Adam Leow; Basri, Mahiran; Salleh, Abu Bakar; Raja Abd. Rahman, Raja Noor Zaliha

    2014-01-01

    Three-dimensional structure of thermostable lipase is much sought after nowadays as it is important for industrial application mainly found in the food, detergent, and pharmaceutical sectors. Crystallization utilizing the counter diffusion method in space was performed with the aim to obtain high resolution diffracting crystals with better internal order to improve the accuracy of the structure. Thermostable T1 lipase enzyme has been crystallized in laboratory on earth and also under microgravity condition aboard Progress spacecraft to the ISS in collaboration with JAXA (Japanese Aerospace Exploration Agency). This study is conducted with the aims of improving crystal packing and structure resolution. The diffraction data set for ground grown crystal was collected to 1.3 Å resolution and belonged to monoclinic C2 space group with unit cell parameters a = 117.40 Å, b = 80.95 Å, and c = 99.81 Å, whereas the diffraction data set for space grown crystal was collected to 1.1 Å resolution and belonged to monoclinic C2 space group with unit cell parameters a = 117.31 Å, b = 80.85 Å, and c = 99.81 Å. The major difference between the two crystal growth systems is the lack of convection and sedimentation in microgravity environment resulted in the growth of much higher quality crystals of T1 lipase. PMID:24516857

  4. Crystallographic analysis of ground and space thermostable T1 lipase crystal obtained via counter diffusion method approach.

    PubMed

    Mohamad Aris, Sayangku Nor Ariati; Thean Chor, Adam Leow; Mohamad Ali, Mohd Shukuri; Basri, Mahiran; Salleh, Abu Bakar; Raja Abd Rahman, Raja Noor Zaliha

    2014-01-01

    Three-dimensional structure of thermostable lipase is much sought after nowadays as it is important for industrial application mainly found in the food, detergent, and pharmaceutical sectors. Crystallization utilizing the counter diffusion method in space was performed with the aim to obtain high resolution diffracting crystals with better internal order to improve the accuracy of the structure. Thermostable T1 lipase enzyme has been crystallized in laboratory on earth and also under microgravity condition aboard Progress spacecraft to the ISS in collaboration with JAXA (Japanese Aerospace Exploration Agency). This study is conducted with the aims of improving crystal packing and structure resolution. The diffraction data set for ground grown crystal was collected to 1.3 Å resolution and belonged to monoclinic C2 space group with unit cell parameters a = 117.40 Å, b = 80.95 Å, and c = 99.81 Å, whereas the diffraction data set for space grown crystal was collected to 1.1 Å resolution and belonged to monoclinic C2 space group with unit cell parameters a = 117.31 Å, b = 80.85 Å, and c = 99.81 Å. The major difference between the two crystal growth systems is the lack of convection and sedimentation in microgravity environment resulted in the growth of much higher quality crystals of T1 lipase. PMID:24516857

  5. Scientific investigations of the Space Research Group

    NASA Astrophysics Data System (ADS)

    Gubbay, J. S.; Lynn, K. J. W.

    The origin and charter of the Space Research Group of the American Projects Division is presented. Some of the achievements of the Very Long Base Interferometer (VLBI) team is traced through the deployment of outstanding personnel and facilities to which it had access. The pioneering work in charting the higher regions of the ionosphere to define features and trace progress over time are examined. The potential of the resources within the American Projects Division to determine VLF propagation characteristics are discussed.

  6. 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.

  7. 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.

  8. Actuator grouping optimization on flexible space reflectors

    NASA Astrophysics Data System (ADS)

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

    2011-03-01

    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 accuracy, precision surface control is needed on these lightweight reflectors. While studies have shown that domain control of space reflectors via Polyvinylidene Fluoride (PVDF) actuators is promising, the challenge is to realistically control a large number of distributed actuators with limited number of power supplies. In this research, a new En Mass Elimination method is synthesized to determine the optimal grouping of actuators when the actuator number exceeds the number of power supplies available. An analytical model is developed and the methodology is demonstrated numerically through system simulation on the derived model.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. Preliminary crystallographic studies of a sweet protein, monellin.

    PubMed

    Tomlinson, G E; Kim, S H

    1981-12-10

    Monellin belongs to a new class of proteins that have intensely sweet taste. We report here the results of crystallization of this protein and crystallographic parameters of the monellin crystals; space group is P21; the cell parameters are 39.1 X 71.5 X 86.9 A with beta = 107.6 degrees; and there are 4 monellin molecules/asymmetric unit. PMID:7298668

  14. Computations in isometry groups of finite metric spaces

    SciTech Connect

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

    1995-01-01

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

  15. 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.

  16. 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…

  17. The New NRL Crystallographic Database

    NASA Astrophysics Data System (ADS)

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

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

  18. 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.

  19. Compact homogeneous spaces of reductive Lie groups and spaces close to them

    NASA Astrophysics Data System (ADS)

    Gorbatsevich, V. V.

    2016-03-01

    We study compact homogeneous spaces of reductive Lie groups, and also some of their analogues and generalizations (quasicompact and plesiocompact homogeneous spaces of these Lie groups). We give a description of the structure of (plesio-)uniform subgroups in reductive Lie groups. The corresponding homogeneous spaces for which the stationary subgroup has an extremal dimension (close to the minimal or maximal possible one) are described. The fundamental groups of (plesio)compact homogeneous spaces of arbitrary reductive and semisimple Lie groups are characterized. Bibliography: 16 titles.

  20. Space group constraints on weak indices in topological crystalline insulators

    NASA Astrophysics Data System (ADS)

    Varjas, Daniel; de Juan, Fernando; Lu, Yuan-Ming

    In this work we derive constraints on weak indices of topological insulators and superconductors coming from space group symmetry. Weak indices are topological invariants of lower dimensional slices of the Brillouin zone, notable examples are the Chern numbers in class A and weak ℤ2 indices in class AII in 3D. The components of the weak indices form a momentum space vector that transforms in a simple fashion under space group symmetries, using results of momentum space crystallography we find the allowed values for each Bravais lattice. Nonsymmorphic symmetries, such as screw axes and glide planes pose additional constraints. Accounting for both of these we find that most space groups experience some restriction, to the extent that some cannot support nontrivial weak topological insulators and superconductors at all. This result puts a strong constraint on candidates in the experimental and numerical search for topological materials based on the lattice structure alone.

  1. 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.

  2. 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.

  3. SHELXT - integrated space-group and crystal-structure determination.

    PubMed

    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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. Radiological Protection in Space: Indication from the ICRP Task Group

    NASA Astrophysics Data System (ADS)

    Dietze, Günther

    In 2007 the International Commission on Radiological Protection (ICRP) has established a Task Group (Radiation Protection in Space) dealing with the problems of radiation protection of astronauts in space missions. Its first task is a report on "Assessment of Radiation Exposure of Astronauts in Space". When the ICRP published its general recommendations for radiological protection in 2007 (ICRP Publication 103 following ICRP Publication 60 (1991)) it was obvious that these recommendations do not really consider the special situation of astronauts in space. The radiation field with its high content of charged particles of very high energies strongly differs from usual radiation fields on ground. For example, this has consequences for the assessment of doses in the body of astronauts. The ICRP Task Group has discussed this situation and the presentation will deal with some consequences for the concept of radiation dosimetry and radiological protection in space. This includes e. g. the assessment of organ doses and the application of the effective dose concept with its definition of radiation weighting factors. Radiation quality of high energy heavy ions may be defined different than usually performed on ground. An approach of using the quality factor concept in the definition of an "effective dose" is favored for application in space missions similar to the method proposed in NCRP Report 142. New data calculated on the basis of the reference anthropomorphic voxel phantoms recommended by ICRP support this procedure. Individual dosimetry is a further subject of discussion in the Task Group. While the operational dose equivalent quantities generally in use in radiation protection on ground are not helpful for applications in space, different procedures of the assessment of organ and effective doses are applied. The Task Group is dealing with this situation.

  10. Purification, crystallization and preliminary crystallographic analysis of DehI, a group I α-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 α-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 α-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 α-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, α = 90, β = 93.7, γ = 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.

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

    PubMed

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

    2016-05-13

    The anyonic excitations of a spin liquid can feature fractional quantum numbers under space group symmetries. Detecting these fractional quantum numbers, which are analogs of the fractional charge of Laughlin quasiparticles, may prove easier than the direct observation of anyonic braiding and statistics. Motivated by the recent numerical discovery of spin-liquid phases in the kagome Heisenberg antiferromagnet, we theoretically predict the pattern of space group symmetry fractionalization in the kagome lattice SO(3)-symmetric chiral spin liquid. We provide a method to detect these fractional quantum numbers in finite-size numerics which is simple to implement in the density matrix renormalization group. Applying these developments to the chiral spin liquid phase of a kagome Heisenberg model, we find perfect agreement between our theoretical prediction and numerical observations. PMID:27232041

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

    SciTech Connect

    Molitor, Mathieu

    2014-12-15

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

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

    PubMed

    Lebedev, Andrey A; Isupov, Michail N

    2014-09-01

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

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

    NASA Technical Reports Server (NTRS)

    1973-01-01

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

  15. 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. Topological classification of crystalline insulators with space group symmetry

    SciTech Connect

    Jadaun, Priyamvada; Xiao, Di; Niu, Q.; Banerjee, Sanjay K.

    2013-01-01

    We show that in crystalline insulators, space group symmetry alone gives rise to a topological classification based on the discretization of electric polarization. Using C3 rotational symmetry as an example, we first prove that the polarization is discretized into three distinct classes, i.e., it can only take three inequivalent values. We then prove that these classes are topologically distinct. Therefore, a Z3 topological classification exists, with polarization as a topological class index. A concrete tight-binding model is derived to demonstrate the Z3 topological phase transition. Using first-principles calculations, we identify graphene on a BN substrate as a possible candidate to realize these Z3 topological states. To complete our analysis, we extend the classification of band structures to all 17 two-dimensional space groups. This work will contribute to a complete theory of symmetry-conserved topological phases and also elucidate topological properties of graphenelike systems.

  17. 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.

  18. The Lorentzian oscillator group as a geodesic orbit space

    SciTech Connect

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

    2012-10-15

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

  19. Crystallographic CourseWare

    NASA Astrophysics Data System (ADS)

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

    2000-09-01

    Literature Cited

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

  20. 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.

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

    NASA Astrophysics Data System (ADS)

    Hanany, Amihay; Kalveks, Rudolph

    2016-06-01

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

  2. Crystallographic image reconstruction problem

    NASA Astrophysics Data System (ADS)

    ten Eyck, Lynn F.

    1993-11-01

    The crystallographic X-ray diffraction experiment gives the amplitudes of the Fourier series expansion of the electron density distribution within the crystal. The 'phase problem' in crystallography is the determination of the phase angles of the Fourier coefficients required to calculate the Fourier synthesis and reveal the molecular structure. The magnitude of this task varies enormously as the size of the structures ranges from a few atoms to thousands of atoms, and the number of Fourier coefficients ranges from hundreds to hundreds of thousands. The issue is further complicated for large structures by limited resolution. This problem is solved for 'small' molecules (up to 200 atoms and a few thousand Fourier coefficients) by methods based on probabilistic models which depend on atomic resolution. These methods generally fail for larger structures such as proteins. The phase problem for protein molecules is generally solved either by laborious experimental methods or by exploiting known similarities to solved structures. Various direct methods have been attempted for very large structures over the past 15 years, with gradually improving results -- but so far no complete success. This paper reviews the features of the crystallographic image reconstruction problem which render it recalcitrant, and describes recent encouraging progress in the application of maximum entropy methods to this problem.

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

    PubMed Central

    Horn, Andreas

    2015-01-01

    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

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

    NASA Technical Reports Server (NTRS)

    1992-01-01

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

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

    PubMed

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

    2004-03-01

    This report describes the development and preliminary application of an experimental test bed for modeling human behavior in the context of a computer generated environment to analyze the effects of variations in communication modalities, incentives and stressful conditions. In addition to detailing the methodological development of a simulated task environment that provides for electronic monitoring and recording of individual and group behavior, the initial substantive findings from an experimental analysis of distributed interactive communication in simulated space dwelling groups are described. Crews of three members each (male and female) participated in simulated "planetary missions" based upon a synthetic scenario task that required identification, collection, and analysis of geologic specimens with a range of grade values. The results of these preliminary studies showed clearly that cooperative and productive interactions were maintained between individually isolated and distributed individuals communicating and problem-solving effectively in a computer-generated "planetary" environment over extended time intervals without benefit of one another's physical presence. Studies on communication channel constraints confirmed the functional interchangeability between available modalities with the highest degree of interchangeability occurring between Audio and Text modes of communication. The effects of task-related incentives were determined by the conditions under which they were available with Positive Incentives effectively attenuating decrements in performance under stressful time pressure. PMID:14983895

  6. 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

  7. The space group classification of topological band insulators

    NASA Astrophysics Data System (ADS)

    Juricic, Vladimir; Slager, Robert-Jan; Mesaros, Andrej; Zaanen, Jan

    2013-03-01

    The existing classification of topological band insulators(TBIs) departs from time-reversal symmetry, but the role of the crystal symmetries in the physics of these topological states remained elusive. I will discuss the classification of TBIs protected not only by time-reversal, but also by space group symmetries. I find three broad classes of topological states: (a) Γ-states robust against general time-reversal invariant perturbations; (b) Translationally-active states protected from elastic scattering, but susceptible to topological crystalline disorder; (c) Valley topological insulators sensitive to the effects of non-topological and crystalline disorder. These three classes give rise to 18 different two-dimensional, and, at least 70 three-dimensional TBIs. I will show how some of these topological states can be realized in two dimensions when tight-binding M-B model, originally introduced for HgTe quantum wells, is generalized to include longer-range hoppings. Finally, experimental implications of our classification scheme with an emphasis on topological states in Sn-based materials will be discussed. V. J. acknowledges the support of the Netherlands Organization for Scientific Research (NWO).

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

    USGS Publications Warehouse

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

    2013-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2013-08-01

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

  10. Metrics for comparison of crystallographic maps

    DOE PAGES

    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

  11. 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.

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

    PubMed

    Markvardsen, Anders J; David, William I F

    2010-09-01

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

  13. Sensor space group analysis for fNIRS data

    PubMed Central

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

    2016-01-01

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

  14. 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.

  15. Uniqueness of the macromolecular crystallographic phase problem.

    PubMed

    Millane, Rick P; Arnal, Romain D

    2015-11-01

    Uniqueness of the phase problem in macromolecular crystallography, and its relationship to the case of single particle imaging, is considered. The crystallographic problem is characterized by a constraint ratio that depends only on the size and symmetry of the molecule and the unit cell. The results are used to evaluate the effect of various real-space constraints. The case of an unknown molecular envelope is considered in detail. The results indicate the quite wide circumstances under which ab initio phasing should be possible. PMID:26522408

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

    ERIC Educational Resources Information Center

    Aaen, Janus; Dalsgaard, Christian

    2016-01-01

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

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

    PubMed

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

    2015-07-01

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

  18. Group calls for space policies to transcend politics

    NASA Astrophysics Data System (ADS)

    Showstack, Randy

    2012-06-01

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

  19. 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.

  20. Space Weather Activities of IONOLAB Group: TEC Mapping

    NASA Astrophysics Data System (ADS)

    Arikan, F.; Yilmaz, A.; Arikan, O.; Sayin, I.; Gurun, M.; Akdogan, K. E.; Yildirim, S. A.

    2009-04-01

    Being a key player in Space Weather, ionospheric variability affects the performance of both communication and navigation systems. To improve the performance of these systems, ionosphere has to be monitored. Total Electron Content (TEC), line integral of the electron density along a ray path, is an important parameter to investigate the ionospheric variability. A cost-effective way of obtaining TEC is by using dual-frequency GPS receivers. Since these measurements are sparse in space, accurate and robust interpolation techniques are needed to interpolate (or map) the TEC distribution for a given region in space. However, the TEC data derived from GPS measurements contain measurement noise, model and computational errors. Thus, it is necessary to analyze the interpolation performance of the techniques on synthetic data sets that can represent various ionospheric states. By this way, interpolation performance of the techniques can be compared over many parameters that can be controlled to represent the desired ionospheric states. In this study, Multiquadrics, Inverse Distance Weighting (IDW), Cubic Splines, Ordinary and Universal Kriging, Random Field Priors (RFP), Multi-Layer Perceptron Neural Network (MLP-NN), and Radial Basis Function Neural Network (RBF-NN) are employed as the spatial interpolation algorithms. These mapping techniques are initially tried on synthetic TEC surfaces for parameter and coefficient optimization and determination of error bounds. Interpolation performance of these methods are compared on synthetic TEC surfaces over the parameters of sampling pattern, number of samples, the variability of the surface and the trend type in the TEC surfaces. By examining the performance of the interpolation methods, it is observed that both Kriging, RFP and NN have important advantages and possible disadvantages depending on the given constraints. It is also observed that the determining parameter in the error performance is the trend in the Ionosphere

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

    NASA Astrophysics Data System (ADS)

    Falls, Kevin; Ohta, Nobuyoshi

    2016-10-01

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

  2. 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…

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

    PubMed

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

    2014-01-01

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

  4. Cloning, purification, crystallization and preliminary crystallographic analysis of a ribokinase from Staphylococcus aureus

    PubMed Central

    Wang, Lin; Wang, Haipeng; Ruan, Jianbin; Tian, Changlin; Sun, Baolin; Zang, Jianye

    2009-01-01

    The gene SA239 from Staphylococcus aureus encodes a ribokinase that catalyzes the phosphorylation of d-ribose to produce ribose-5-phosphate. Sa239 was crystallized using the hanging-drop vapour-diffusion method. The crystals diffracted to 2.9 Å resolution and belonged to space group P6122 or P6522, with unit-cell parameters a = b = 91.8, c = 160.7 Å. Preliminary crystallographic analysis revealed that the Matthews coefficient V M was 3.01 Å3 Da−1, indicating the presence of one molecule in the asymmetric unit. PMID:19478434

  5. 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

  6. 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.

  7. 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)

  8. Crystallographic Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-06-01

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

  9. Crystallographic Lattice Boltzmann Method.

    PubMed

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-01-01

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

  10. Crystallographic Lattice Boltzmann Method

    PubMed Central

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-01-01

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

  11. Connection Between Group Based Quantum Tomography and Wavelet Transform in Banach Spaces

    NASA Astrophysics Data System (ADS)

    Jafarizadeh, M. A.; Mirzaee, M.; Rezaee, M.

    2005-04-01

    The intimate connection between the Banach space wavelet reconstruction method for each unitary representation of a given group and some of well-known quantum tomographies, such as, tomography of rotation group, spinor tomography and tomography of unitary group, is established. Also both the atomic decomposition and Banach frame nature of these quantum tomographic examples is revealed in details.

  12. Connection between Group Based Quantum Tomography and Wavelet Transform in Banach Spaces

    NASA Astrophysics Data System (ADS)

    Mirzaee, M.; Rezaei, M.; Jafarizadeh, M. A.

    2007-10-01

    The intimate connection between the Banach space wavelet reconstruction method for each unitary representation of a given group and some of well known quantum tomographies, such as: tomography of rotation group, Spinor tomography and tomography of Unitary group, is established. Also both the atomic decomposition and Banach frame nature of these quantum tomographic examples is revealed in details.

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

    PubMed

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

    2013-10-01

    A total of 3,120 sows, in 4 time replicates, were used to determine the effects of group size and floor space on sow welfare using behavioral, physiological, health, and fitness variables. Within 1 to 7 d postinsemination, sows were assigned randomly to treatments of a 3 by 6 factorial arrangement, with 3 group sizes (10, 30, or 80 sows/pen) and 6 floor space allowances (1.4, 1.8, 2.0, 2.2, 2.4, or 3.0 m(2)/sow). Sows were housed on partially slatted concrete floors, and overhead feeders delivered 4 times/day to provide a total of 2.5 kg of feed/sow. As pen space increased from 1.4 to 3.0 m(2)/sow, aggression at feeding decreased from about 9 to 7 bouts/sow (linear, P = 0.029) and plasma cortisol concentrations decreased from about 28 to 21 ng/mL (linear, P = 0.0089) at 2 d. Although the results are in accord with a linear decline from 1.4 to 3 m(2)/sow, the results are also in accord with a decline in these measurements from 1.4 to 1.8 m(2)/sow and no further decline greater than 1.8 m(2)/sow. Farrowing rate (percentage of inseminated sows that farrowed) also increased from about 60 to 75% as space increased from 1.4 to 3.0 m(2)/sow (linear, P = 0.012). Group size was related to skin injuries on d 9 (P = 0.0017), 23 (P = 0.0046), and 51 (P = 0.0006), with groups of 10 consistently having the lowest number of total injuries over this period. Based on the aggression and cortisol results, it is credible to judge that, within the range of floor space allowances studied, sow welfare improves with increased space. However, from a sow welfare perspective, the experiment had insufficient precision to determine what is an adequate space allowance for sows. Thus, although the results definitely support a space allowance of 1.4 m(2)/sow being too small, it is not possible to give guidance on an actual space allowance at mixing that is adequate. PMID:23893983

  14. Triboluminescence dominated by crystallographic orientation

    PubMed Central

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

    2016-01-01

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

  15. Triboluminescence dominated by crystallographic orientation.

    PubMed

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

    2016-01-01

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

  16. Triboluminescence dominated by crystallographic orientation

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

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

    SciTech Connect

    Manoj, N.; Ealick, S.E.

    2010-12-01

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

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

    PubMed

    Berkoff, M J; Burns, L A

    1996-07-01

    A project that began as an architectural study to determine space requirements and remedy space deficiencies for an academic medical center's faculty multispecialty group practice led to development of an analytical methodology for assessing real space needs and viable options for solutions in the context of the group's operational policies, physician practice patterns, and business goals. Major facility investments for new or renovated construction demand significant capital expenditure, which can severely affect a group's ability to complete as a financially viable player in a marketplace environment of increasingly competitive managed care delivery systems. The methodology created during this project helped the group practice to understand how they could optimize the use of existing space, minimize capital costs, and provide flexibility for future developments. PMID:10158956

  19. Identifying the multiplicity of crystallographically equivalent variants generated by iterative phase transformations in Ti.

    PubMed

    Grammatikopoulos, Panagiotis; Pond, Robert Charles

    2016-02-01

    This work describes phase transformations in Ti from a purely crystallographic perspective. Iterative heating and cooling above and below 1155 K induce phase transitions between a low-temperature h.c.p. (hexagonal close packed) (6/m mm) and a high-temperature b.c.c. (body centred cubic) (m3m) structure. The crystallography of the two phases has been found to be related by the Burgers Orientation Relationship (Burgers OR). The transitions are accompanied by changes in texture, as an ever-increasing number of crystallographically equivalent variants occur with every cycle. Identifying their multiplicity is important to relate the textures before and after the transformation, in order to predict the resultant one and refine its microstructure. The four-dimensional Frank space was utilized to describe both h.c.p. and b.c.c. structures within the same orthogonal framework, and thus allow for their easy numerical manipulation through matrix algebra. Crystallographic group decomposition showed that the common symmetry maintained in both groups was that of group 2/m; therefore, the symmetry operations that generated the variants were of groups 3m and 23 for cubic and hexagonal generations, respectively. The number of all potential variants was determined for the first three variant generations, and degeneracy was indeed detected, reducing the number of variants from 72 to 57 and from 432 to 180 for the second and third generations, respectively. Degeneracy was attributed on some special alignments of symmetry operators, as a result of the Burgers OR connecting the relative orientation of the two structures. PMID:26830797

  20. 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.

  1. Criteria for weak and strong continuity of representations of topological groups in Banach spaces

    NASA Astrophysics Data System (ADS)

    Shtern, A. I.

    2002-10-01

    Several necessary and sufficient conditions for weak and strong continuity of representations of topological groups in Banach spaces are obtained. In particular, it is shown that a representation S of a locally compact group G in a Banach space is continuous in the strong (or, equivalently, in the weak) operator topology if and only if for some real number q, 0\\leqslant q<1, and each unit vector \\xi in the representation space of S there exists a neighbourhood U=U(\\xi)\\subset G of the identity element e\\in G such that \\Vert S(g)\\xi-\\xi\\Vert\\leqslant q for all g\\in U. Versions of this criterion for other classes of groups (including not necessarily locally compact groups) and refinements for finite-dimensional representations are obtained; examples are discussed. Applications to the theory of quasirepresentations of topological groups are presented.

  2. The Approximation of a Group Stimulus Space by Averaging Responses to Selected Subsets of the Stimuli

    ERIC Educational Resources Information Center

    Robinson, Earl J.; Lissitz, Robert W.

    1977-01-01

    This paper presents a simple random procedure for selecting subsets of stimulus pairs for presentation to subjects. The resulting set of ratings from the group of subjects allows the construction of a group space through the use of an existing computer program. (Author/JKS)

  3. 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…

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

    NASA Technical Reports Server (NTRS)

    1994-01-01

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

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

    NASA Technical Reports Server (NTRS)

    1973-01-01

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

  6. Electron Diffraction Study of α-AlMnSi Crystals Along Non-Crystallographic Zone Axes

    NASA Astrophysics Data System (ADS)

    Song, G. L.; Bursill, L. A.

    The structure of crystalline α-AlMnSi is examined by electron diffraction. Six distinct zone axes are examined, including both normal crystallographic and non-crystallographic zone axes, allowing the space group symmetry of α-AlMnSi to be studied. A method for indexing the non-crystallographic zone axis diffraction patterns, which involve reflections from several nearby crystallographic zone axes, is described and applied to electron diffraction patterns of the quasi-5-fold, 3-fold and 2-fold axes of the icosahedral building units of cubic α-AlMnSi. These are compared with electron diffraction patterns from the corresponding 5-fold, 3-fold and 2-fold axes of the quasicrystalline phase i-AlMnSi, from which we may make some conclusions concerning the occupancies of the icosahedral units in i-AlMnSi. Electron diffraction patterns characteristic of Pmbar {3} were obtained for thicker specimens. However, for thin specimens, as used for HRTEM imaging, the electron diffraction patterns were characteristic of Imbar {3} space group symmetry. This unusual behaviour arises because the structural basis for the Pmbar {3} to Imbar {3} phase transition is a weak effect, involving changes in occupancy of the icosahedral structural elements located at the corners (double-MacKay icosahedra) and body-centers (MacKay icosahedra) of the cubic unit cell. The effects of changing the occupancies of the outer shells of the MI and DMI structural units on the diffraction intensities of the weak reflections were examined. Thus, calculation of the dynamical diffraction amplitudes shows that in fact the weak reflections characteristic of Pmbar {3} only develop sufficient intensity if two conditions are satisfied: namely (1) the crystal thickness exceeds approx. 50 nm and (2) if a significant proportion of Imbar {3} occupancies are included in the structural model. By fitting the observed thickness variation of the diffraction intensities we propose a new set of occupancies for

  7. Hybrid-Space Density Matrix Renormalization Group Study of the Two-Dimensional Hubbard Model

    NASA Astrophysics Data System (ADS)

    Ehlers, Georg; Noack, Reinhard M.

    We investigate the ground state of the two-dimensional Hubbard model on a cylinder geometry at intermediate coupling and weak doping. We study properties such as the behavior of the ground-state energy, pair-field correlations, and the appearance of stripes. We find striped ground states generically, with the width of the stripes depending on the filling, the boundary conditions, and the circumference of the cylinder. Furthermore, we analyse the interplay between the different stripe configurations and the decay of the pairing correlations. Our analysis is based on a hybrid-space density matrix renormalization group (DMRG) approach, which uses a momentum-space representation in the transverse and a real-space representation in the longitudinal direction. Exploiting the transverse momentum quantum number makes significant speedup and memory savings compared to the real-space DMRG possible. In particular, we obtain computational costs that are independent of the cylinder width for fixed size of the truncated Hilbert space.

  8. 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, α = 78.94, β = 82.50, γ = 60.34°. The molecular-replacement solution confirmed the presence of 12 αβ monomers in the P1 cell. The Phormidium PE elutes as an (αβ)3 trimer of αβ monomers from a molecular-sieve column and exists as [(αβ)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.

  9. 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, α = 78.94, β = 82.50, γ = 60.34°. The molecular-replacement solution confirmed the presence of 12 αβ monomers in the P1 cell. The Phormidium PE elutes as an (αβ)3 trimer of αβ monomers from a molecular-sieve column and exists as [(αβ)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

  10. The knowledge-based system GRAPE and its application to Landau theory analysis for magnetic space groups

    NASA Astrophysics Data System (ADS)

    Gao, Junming; Cui, Zhan; Hao, Bailin

    1990-08-01

    A knowldge-based project, the GRAPE system(Group Representation and Application in Physics Environment), is described in this paper. The GRAPE system is designed to provide physicists with a group theoretical environment to help them solve problems in group theory and representation. The user can communicate with GRAPE in plain English. At the present stage, it contains the knowledge of crystallography point groups, space groups as well as magnetic space groups both in group structure and group representations. The GRAPE system consists of five modules besides the knowledge base and the data base: a natural language interface, a computation module, a tutprial module, a bibliography module, and a program library. Group theoretical analysis for the Landau theory of continuous phase transitions has been the first application of the GRAPE system. The calculation for determining directions of phase transition at the Γ point for 230 space groups, 230 grey space groups and 674 black and white magnetic space groups has been performed.

  11. Group theoretical interpretation of the modified gravity in de Sitter space

    NASA Astrophysics Data System (ADS)

    Dehghani, M.

    2016-03-01

    A framework has been presented for theoretical interpretation of various modified gravitational models which is based on the group theoretical approach and unitary irreducible representations (UIR's) of de Sitter (dS) group. In order to illustrate the application of the proposed method, a model of modified gravity has been investigated. The background field method has been utilized and the linearized modified gravitational field equation has been obtained in the 4-dimensional dS space-time as the background. The field equation has been written as the eigne-value equation of the Casimir operators of dS space using the flat 5-dimensional ambient space notations. The Minkowskian correspondence of the theory has been obtained by taking the zero curvature limit. It has been shown that under some simple conditions, the linearized modified field equation transforms according to two of the UIR's of dS group labeled by Π 2,1 ± and Π 2,2 ± in the discrete series. It means that the proposed modified gravitational theory can be a suitable one to describe the quantum gravitational effects in its linear approximation on dS space. The field equation has been solved and the solution has been written as the multiplication of a symmetric rank-2 polarization tensor and a massless scalar field using the ambient space notations. Also the two-point function has been calculated in the ambient space formalism. It is dS invariant and free of any theoretical problems.

  12. 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

  13. 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.

  14. 'Seeing' atoms: the crystallographic revolution.

    PubMed

    Schwarzenbach, Dieter

    2014-01-01

    Laue's experiment in 1912 of the diffraction of X-rays by crystals led to one of the most influential discoveries in the history of science: the first determinations of crystal structures, NaCl and diamond in particular, by W. L. Bragg in 1913. For the first time, the visualisation of the structure of matter at the atomic level became possible. X-ray diffraction provided a sort of microscope with atomic resolution, atoms became observable physical objects and their relative positions in space could be seen. All branches of science concerned with matter, solid-state physics, chemistry, materials science, mineralogy and biology, could now be firmly anchored on the spatial arrangement of atoms. During the ensuing 100 years, structure determination by diffraction methods has matured into an indispensable method of chemical analysis. We trace the history of the development of 'small-structure' crystallography (excepting macromolecular structures) in Switzerland. Among the pioneers figure Peter Debye and Paul Scherrer with powder diffraction, and Paul Niggli and his Zurich School with space group symmetry and geometrical crystallography. Diffraction methods were applied early on by chemists at the Universities of Bern and Geneva. By the 1970s, X-ray crystallography was firmly established at most Swiss Universities, directed by full professors. Today, chemical analysis by structure determination is the task of service laboratories. However, the demand of diffraction methods to solve problems in all disciplines of science is still increasing and powerful radiation sources and detectors are being developed in Switzerland and worldwide. PMID:24801690

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

    PubMed

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

    2011-02-01

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

  16. 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...

  17. 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.

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

    NASA Technical Reports Server (NTRS)

    Radtke, Robert; Woolley, Charles; Arnold, Lana

    1993-01-01

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

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

    SciTech Connect

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

    2014-10-15

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

  20. Preliminary crystallographic analysis of an extremely thermostable glutamate dehydrogenase from the archaeon Pyrococcus woesei.

    PubMed

    Knapp, S; Karshikoff, A; Waldkötter, K; Rüdiger, A; Antranikian, G; Ladenstein, R

    1995-05-01

    The extremely heat-stable glutamate dehydrogenase (GluDH) from Pyrococcus woesei was crystallized by the hanging-drop vapour-diffusion method. Crystals suitable for X-ray crystallographic investigations were obtained using polyethylene glycol (PEG) 4000 and ammonium acetate as precipitating agents. The crystals obtained diffract to a resolution of 2.8 A, have a prismatic shape and grow up to 0.5 mm in their maximal dimension. They belong to the triclinic system (space group P1; a = 90.9, b = 92.8, c = 107.1 A, alpha = 69.1, beta = 80.7, Vgamma = 65.0 degrees ) with a unit-cell volume of 765052 A(3) which accommodates one GluDH hexamer of 276 kDa. The averaged density of the crystal determined by Ficoll-gradient centrifugation is 1.15 g cm(-3), which corresponds to a molecular mass of 255 kDa in the unit cell. A native data set has been collected on an MAR image-plate system using Cu Kalpha radiation. The completeness of the data set in the range 316-3 A is 74%, and contains 64% of the data in the outer shell (3.4-2.8 A), with an average R(merge) value of 9%. Calculation of self-rotation functions revealed the 32 symmetry of the hexamer; 3 non-crystallographic twofold axes were found at a distance of 120 degrees in a plane perpendicular to the non-crystallographic threefold axis. PMID:15299309

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

    NASA Technical Reports Server (NTRS)

    Kolecki, Joseph C.; Hillard, G. Barry

    1991-01-01

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

  2. Superstring theory on smooth manifolds with a non-abelian lie group as covering space

    NASA Astrophysics Data System (ADS)

    Fré, P.; Gliozzi, F.

    1989-11-01

    In this paper we develop superstring theory on target spaces M target = M 4 ⊗ G/B where G is a non-abelian Lie-group and B ⊂ G is a suitable discrete subgroup. These target spaces, different from orbifolds, are smooth differentiable manifolds. Nontrivial choices of B give rise to twisted Kač-Moody algebras providing the mechanism which allows the existence of massless fermions in the string spectrum notwithstanding the non-abelian character of G. Actually we show that there is a unique choice of the group G compatible with the requirement of massless fermion existence, two-dimensional conformal invariance and finally with N = 1 target supersymmetry. It is G = SU(2) 3. We discuss modular invariance and Goddard-Nahm-Olive fermionization. We show that at the quantum level we can describe the SU(2) 3 theory by means of 18 free fermions belonging to the adjoint representation of SU(2) 6. This enables us to make contact with the free fermion approach. However our group interpretation provides additional constraints on the permissible boundary conditions for free fermion theories admitting a geometrical interpretation as σ-models on a smooth manifold: the G/B space. Finally the choice of B is related to the number of space-time supersymmetries.

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

    PubMed

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

    2016-01-01

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

  4. 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.

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

    SciTech Connect

    Parker, Shane M.; Shiozaki, Toru

    2014-12-07

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

  6. 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.

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

    PubMed

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

    2014-04-01

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

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

    NASA Astrophysics Data System (ADS)

    Nakayama, Kei; Mizutani, Akito; Koyama, Yasumasa

    2016-11-01

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

  9. Extracellular overproduction and preliminary crystallographic analysis of a family I.3 lipase

    SciTech Connect

    Angkawidjaja, Clement; You, Dong-Ju; Matsumura, Hiroyoshi; Koga, Yuichi; Takano, Kazufumi; Kanaya, Shigenori

    2007-03-01

    A family I.3 lipase from Pseudomonas sp. MIS38 was secreted from Escherichia coli cells to the external medium, purified and crystallized and preliminary crystallographic studies were performed. A family I.3 lipase from Pseudomonas sp. MIS38 was secreted from Escherichia coli cells to the external medium, purified and crystallized and preliminary crystallographic studies were performed. The crystal was grown at 277 K by the hanging-drop vapour-diffusion method. Native X-ray diffraction data were collected to 1.7 Å resolution using synchrotron radiation at station BL38B1, SPring-8. The crystal belongs to space group P2{sub 1}, with unit-cell parameters a = 48.79, b = 84.06, c = 87.04 Å. Assuming the presence of one molecule per asymmetric unit, the Matthews coefficient V{sub M} was calculated to be 2.73 Å{sup 3} Da{sup −1} and the solvent content was 55%.

  10. 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.

  11. 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.

  12. 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.

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

    SciTech Connect

    Mirotin, Adolf R

    2011-05-31

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

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

  15. 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.

  16. 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.

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

    SciTech Connect

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

    2005-01-01

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

  18. 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.

  19. 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.

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

    SciTech Connect

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

    2008-03-01

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

  1. Preliminary crystallographic data for the thiamin diphosphate-dependent enzyme pyruvate decarboxylase from brewers' yeast.

    PubMed

    Dyda, F; Furey, W; Swaminathan, S; Sax, M; Farrenkopf, B; Jordan, F

    1990-10-15

    Single crystals of the thiamin diphosphate (the vitamin B1 coenzyme)-dependent enzyme pyruvate decarboxylase (EC 4.1.1.1) from brewers' yeast have been grown using polyethylene glycol as a precipitating agent. Crystals of the homotetrameric version alpha 4 of the holoenzyme are triclinic, space group P1, with cell constants a = 81.0, b = 82.4, c = 116.6 A, alpha = 69.5 beta = 72.6, gamma = 62.4 degrees. The crystals are reasonably stable in a rotating anode x-ray beam and diffract to at least 2.5 A resolution. The Vm value of 2.55 A/dalton is consistent with a unit cell containing four subunits with mass of approximately 60 kDa each. Rotation function results with native data indicate strong non-crystallographic 222 symmetry relating the four identical subunits, thus density averaging methods are likely to play a role in the structure determination.

  2. Defining the Crystallographic Fingerprint of Extraterrestrial Treasures

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

  3. Crystallographic Relationships of Silicate-hosted Magnetite Inclusions Determined with Electron Backscatter Pattern Indexing (EBSP)

    NASA Astrophysics Data System (ADS)

    Feinberg, J. M.; Wenk, H.; Renne, P. R.; Scott, G. R.

    2002-12-01

    relationships between microscopic mineral features. Exsolved magnetite inclusions occur in clinopyroxenes from gabbros in the Messum Volcanic Complex of Namibia. Using the EBSP technique we were able to determine that (100) and (010) of clinopyroxene are parallel to (111) and (011) of magnetite respectively. The lattice parameters used for this analysis were a = 8.411 Å for magnetite, and a = 9.746 Å, b = 8.49 Å, c = 5.251 Å, b = 105.63°, and space group C2/c for clinopyroxene. This relationship produces a smooth fit between the octahedra in the close-packed oxygen layers of both minerals with the c-axis [001] of clinopyroxene parallel to [110] of magnetite. These results are in good agreement with orientations determined using diffraction patterns collected with transmission electron microscopes.

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

    NASA Astrophysics Data System (ADS)

    Rusakov, Alexander A.

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

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

    NASA Astrophysics Data System (ADS)

    Rădulescu, F.

    2016-04-01

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

  6. The redshift-space neighborhoods of 36 loose groups of galaxies. 1: The data

    NASA Technical Reports Server (NTRS)

    Ramella, Massimo; Geller, Margaret J.; Hurchra, John P.; Thorstensen, John R.

    1995-01-01

    We have selected 36 loose groups of galaxies (RGH89) with at least five members, and with mean redshift average value of CZ is greater than 3200 km/s. These groups all lie within the first two slices of the CfA redshift survey 8(sup h) less than or equal to alpha less than or equal to 17(sup h) and 26.5 deg less than or equal to delta less than or equal to 38.5 deg). For each of these groups, we define the redshift-space neighborhood as a region centered on the group coordinates and delimited by a circle of projected radius R(sub cir) = 1.5/h Mpc on the sky, and by a velocity interval delta (sub cz) = 3000 km/s. Here we give the redshifts of 334 galaxies in these redshift-space neighborhoods. For completeness, we also give the redshifts of the 232 original members. These data include 199 new redshifts. We demonstrate that these samples of fainter galaxies significantly increase the number of members.

  7. 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.

  8. 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

  9. Encoding Curved Tetrahedra in Face Holonomies: Phase Space of Shapes from Group-Valued Moment Maps

    NASA Astrophysics Data System (ADS)

    Haggard, Hal M.; Han, Muxin; Riello, Aldo

    2016-08-01

    We present a generalization of Minkowski's classic theorem on the reconstruction of tetrahedra from algebraic data to homogeneously curved spaces. Euclidean notions such as the normal vector to a face are replaced by Levi-Civita holonomies around each of the tetrahedron's faces. This allows the reconstruction of both spherical and hyperbolic tetrahedra within a unified framework. A new type of hyperbolic simplex is introduced in order for all the sectors encoded in the algebraic data to be covered. Generalizing the phase space of shapes associated to flat tetrahedra leads to group valued moment maps and quasi-Poisson spaces. These discrete geometries provide a natural arena for considering the quantization of gravity including a cosmological constant. A concrete realization of this is provided by the relation with the spin-network states of loop quantum gravity. This work therefore provides a bottom-up justification for the emergence of deformed gauge symmetries and quantum groups in 3+1 dimensional covariant loop quantum gravity in the presence of a cosmological constant.

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

    PubMed

    Bareza, Nestor D; Hermosa, Nathaniel

    2016-01-01

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

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

    PubMed Central

    Bareza, Nestor D.; Hermosa, Nathaniel

    2016-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Bareza, Nestor D.; Hermosa, Nathaniel

    2016-05-01

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

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

    PubMed

    Bareza, Nestor D; Hermosa, Nathaniel

    2016-05-27

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

  14. 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.

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

    PubMed Central

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

    2010-01-01

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

  16. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  18. 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.

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

    NASA Astrophysics Data System (ADS)

    Galam, Serge

    2000-09-01

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

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

    SciTech Connect

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

    2008-01-01

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

  1. 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.

  2. Pressure and equilibrium measures for actions of amenable groups on the space of configurations

    NASA Astrophysics Data System (ADS)

    Bufetov, Aleksei I.

    2011-03-01

    The model of statistical physics on a countable amenable group G is considered. For the natural action of G on the space of configurations S^G, \\vert S\\vert<\\infty, and for any closed invariant set X\\subset S^G we prove that there exists pressure which corresponds to a potential with finite norm on X (in the sense of the limit with respect to any Følner sequence of sets in G). The existence of an equilibrium measure is established. Bibliography: 8 titles.

  3. Unfolding of electronic structure through induced representations of space groups: Application to Fe-based superconductors

    NASA Astrophysics Data System (ADS)

    Tomić, Milan; Jeschke, Harald O.; Valentí, Roser

    2014-11-01

    We revisit the problem that relevant parts of band structures for a given cell choice can reflect exact or approximate higher symmetries of subsystems in the cell and can therefore be significantly simplified by an unfolding procedure that recovers the higher symmetry. We show that band-structure unfolding can be understood as projection onto induced irreducible representations of a group obtained by extending the original group of translations with a number of additional symmetry operations. The resulting framework allows us to define a generalized unfolding procedure that includes the point group operations and can be applied to any quantity in the reciprocal space. The unfolding of the Brillouin zone follows naturally from the properties of the induced irreducible representations. In this context, we also introduce a procedure to derive tight-binding models of reduced dimensionality by making use of point group symmetries. Further, we show that careful consideration of unfolding has important consequences on the interpretation of angle-resolved photoemission experiments. Finally, we apply the unfolding procedure to various representative examples of Fe-based superconductor compounds and show that the one-iron picture arises as an irreducible representation of the glide-reflection group, and we comment on the consequences for the interpretation of one-iron versus two-iron Brillouin zone representations.

  4. Density-matrix renormalization group algorithm with multi-level active space.

    PubMed

    Ma, Yingjin; Wen, Jing; Ma, Haibo

    2015-07-21

    The density-matrix renormalization group (DMRG) method, which can deal with a large active space composed of tens of orbitals, is nowadays widely used as an efficient addition to traditional complete active space (CAS)-based approaches. In this paper, we present the DMRG algorithm with a multi-level (ML) control of the active space based on chemical intuition-based hierarchical orbital ordering, which is called as ML-DMRG with its self-consistent field (SCF) variant ML-DMRG-SCF. Ground and excited state calculations of H2O, N2, indole, and Cr2 with comparisons to DMRG references using fixed number of kept states (M) illustrate that ML-type DMRG calculations can obtain noticeable efficiency gains. It is also shown that the orbital re-ordering based on hierarchical multiple active subspaces may be beneficial for reducing computational time for not only ML-DMRG calculations but also DMRG ones with fixed M values. PMID:26203012

  5. 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

  6. Crystallographic orientation assessment by electron backscattered diffraction.

    PubMed

    Cléton, F; Jouneau, P H; Henry, S; Gäumann, M; Buffat, P A

    1999-01-01

    With an angular orientation accuracy of at least 1 , the ability of electron backscattered diffraction (EBSD) to determine and emphasise crystallographic orientation is illustrated. Using the abilities of specially developed software for computing Euler angles derived from the scanned specimen, misorientations are pointed out with acceptable flexibility and graphic output through crystallographic orientation maps or pole figures. This ability is displayed in the particular case of laser cladding of nickel-based superalloy, a process that combines the advantages of a near net-shape manufacturing and a close control of the solidification microstructure (E-LMF: epitaxial laser metal forming). PMID:10483877

  7. Crystallographic orientation assessment by electron backscattered diffraction.

    PubMed

    Cléton, F; Jouneau, P H; Henry, S; Gäumann, M; Buffat, P A

    1999-01-01

    With an angular orientation accuracy of at least 1 , the ability of electron backscattered diffraction (EBSD) to determine and emphasise crystallographic orientation is illustrated. Using the abilities of specially developed software for computing Euler angles derived from the scanned specimen, misorientations are pointed out with acceptable flexibility and graphic output through crystallographic orientation maps or pole figures. This ability is displayed in the particular case of laser cladding of nickel-based superalloy, a process that combines the advantages of a near net-shape manufacturing and a close control of the solidification microstructure (E-LMF: epitaxial laser metal forming).

  8. Crystallographic evidence for dual coordination around zinc in the T3R3 human insulin hexamer.

    PubMed

    Ciszak, E; Smith, G D

    1994-02-15

    The T3R3 human insulin hexamer (T and R referring to extended and alpha-helical conformations, respectively, of the first eight residues of the B-chain), complexed to two zinc ions, crystallizes in space group R3 with hexagonal cell constants a = 80.64 and c = 37.78 A. The structure has been refined to a residual of 0.172 using 9225 independent data to 1.6-A resolution. The asymmetric unit consists of a TR dimer, and the insulin hexamer is generated by the action of the crystallographic 3-fold axis. The conformation of one insulin trimer is nearly identical to that of the T6 hexamer, while the other trimer approximates that of the R6 hexamer, except for the three N-terminal B-chain residues that adopt an extended rather than an alpha-helical conformation. Each of the two zinc ions, which lie on the crystallographic 3-fold axis and exhibit two different, disordered coordination geometries, is coordinated by the imidazole groups of three symmetry-related B10 histidine residues. The coordination sphere of the zinc in the T3 trimer is either tetrahedral, with the fourth site filled by a chloride ion, or octahedral, completed by three water molecules. The coordination of the zinc in the 12-A narrow channel in the R3 trimer is tetrahedral, with either a second chloride ion or a water molecule completing the coordination sphere. The putative off-axial zinc binding sites that result from the T-->R transition of monomer II do not contain zinc ion, but instead are filled with clusters of ordered water molecules.(ABSTRACT TRUNCATED AT 250 WORDS)

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

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

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

  10. Filling-Enforced Gaplessness in Band Structures of the 230 Space Groups.

    PubMed

    Watanabe, Haruki; Po, Hoi Chun; Zaletel, Michael P; Vishwanath, Ashvin

    2016-08-26

    Nonsymmorphic symmetries like screws and glides produce electron band touchings, obstructing the formation of a band insulator and leading, instead, to metals or nodal semimetals even when the number of electrons in the unit cell is an even integer. Here, we calculate the electron fillings compatible with being a band insulator for all 230 space groups, for noninteracting electrons with time-reversal symmetry. Our bounds are tight-that is, we can rigorously eliminate band insulators at any forbidden filling and produce explicit models for all allowed fillings-and stronger than those recently established for interacting systems. These results provide simple criteria that should help guide the search for topological semimetals and, also, have implications for both the nature and stability of the resulting nodal Fermi surfaces. PMID:27610868

  11. 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.

  12. 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.

  13. 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.

  14. 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.

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

    NASA Astrophysics Data System (ADS)

    Metaxas, Dimitrios

    2007-02-01

    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.

  16. 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.

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

    NASA Astrophysics Data System (ADS)

    Tannery, Thomas Allan

    1987-07-01

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

  18. Crystallographic Data Centre Services and Publications.

    ERIC Educational Resources Information Center

    Cambridge Univ. (England). Chemical Lab.

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

  19. Photon Energy Becomes the Third Dimension in Crystallographic Texture Analysis.

    PubMed

    Grünewald, Tilman A; Rennhofer, Harald; Tack, Pieter; Garrevoet, Jan; Wermeille, Didier; Thompson, Paul; Bras, Wim; Vincze, Laszlo; Lichtenegger, Helga C

    2016-09-26

    Conventional analysis of the preferred orientation of crystallites (crystallographic texture) involves X-ray diffraction with area detectors and 2D data output. True 3D, spatially resolved information requires sample rotation in the beam, thus changing the probed volume, which introduces signal smearing and precludes the scanning of complex structures. This obstacle has been overcome by energy-dispersive Laue diffraction. A method has been devised to reach a large portion of reciprocal space and translate the X-ray photon energy into the missing third dimension of space. Carbon fibers and lobster exoskeleton as examples of biomineralized tissue have been analyzed. The major potential of this method lies in its "one-shot" nature and the direct 3D information requiring no previous knowledge of the sample. It allows the texture of large samples with complex substructures to be scanned and opens up the conceptual possibility of following texture changes in situ, for example, during crystallization.

  20. Photon Energy Becomes the Third Dimension in Crystallographic Texture Analysis.

    PubMed

    Grünewald, Tilman A; Rennhofer, Harald; Tack, Pieter; Garrevoet, Jan; Wermeille, Didier; Thompson, Paul; Bras, Wim; Vincze, Laszlo; Lichtenegger, Helga C

    2016-09-26

    Conventional analysis of the preferred orientation of crystallites (crystallographic texture) involves X-ray diffraction with area detectors and 2D data output. True 3D, spatially resolved information requires sample rotation in the beam, thus changing the probed volume, which introduces signal smearing and precludes the scanning of complex structures. This obstacle has been overcome by energy-dispersive Laue diffraction. A method has been devised to reach a large portion of reciprocal space and translate the X-ray photon energy into the missing third dimension of space. Carbon fibers and lobster exoskeleton as examples of biomineralized tissue have been analyzed. The major potential of this method lies in its "one-shot" nature and the direct 3D information requiring no previous knowledge of the sample. It allows the texture of large samples with complex substructures to be scanned and opens up the conceptual possibility of following texture changes in situ, for example, during crystallization. PMID:27483396

  1. Group space allowance has little effect on sow health, productivity, or welfare in a free-access stall system

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Free-access stalls allow sows to choose the protection of a stall or use of a shared group space. This study investigated the effect of group space width: 0.91 (SS), 2.13 (IS), and 3.05 (LS) m on the health, production, behavior, and welfare of gestating sows. At gestational day (GD) 35.4 ± 2.3, 21 ...

  2. 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.

  3. Precise estimate of correlation length exponents from simple real-space renormalization group analysis

    NASA Astrophysics Data System (ADS)

    Kubica, Aleksander; Yoshida, Beni

    2014-03-01

    We invent a novel real-space renormalization group (RG) scheme which accurately estimates correlation length exponents ν near criticality of quantum Ising and clock models in higher dimensions. The method, based on a recent proposal by Miyazaki et al., Phys. Rev. E 83, 051103 (2011), is remarkably simple (often analytical), grouping only a few spins into a block spin so that renormalized Hamiltonian has a closed form. A previous difficulty of spatial anisotropy and unwanted terms arising in higher-dimensional RG schemes is avoided by incorporating rotational invariance and internal Zq symmetries of the Hamiltonian. By applying this scheme to (2+1)-dim Ising model on a triangular lattice, we obtained ν = 0 . 6300 which is within statistical error of the current best Monte-Carlo result and ϕ4 theory estimation with seven-loop corrections. We also apply the scheme to higher-dimensional clock (Potts) models for which ordinary Monte-Carlo methods are not efficient due to suppression of quantum fluctuation in first-order phase transition.

  4. Calibration of reconstruction parameters in atom probe tomography using a single crystallographic orientation.

    PubMed

    Suram, Santosh K; Rajan, Krishna

    2013-09-01

    The purpose of this work is to develop a methodology to estimate the APT reconstruction parameters when limited crystallographic information is available. Reliable spatial scaling of APT data currently requires identification of multiple crystallographic poles from the field desorption image for estimating the reconstruction parameters. This requirement limits the capacity of accurately reconstructing APT data for certain complex systems, such as highly alloyed systems and nanostructured materials wherein more than one pole is usually not observed within one grain. To overcome this limitation, we develop a quantitative methodology for calibrating the reconstruction parameters in an APT dataset by ensuring accurate inter-planar spacing and optimizing the curvature correction for the atomic planes corresponding to a single crystallographic orientation. We validate our approach on an aluminum dataset and further illustrate its capabilities by computing geometric reconstruction parameters for W and Al-Mg-Sc datasets.

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  6. 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…

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

    PubMed Central

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

    2012-01-01

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

  8. 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.

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

    SciTech Connect

    Bond, Howard E.

    2015-04-15

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

  10. 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).

  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. Quantum crystallographic charge density of urea

    DOE PAGES

    Wall, Michael E.

    2016-06-08

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

  13. Quantum crystallographic charge density of urea

    PubMed Central

    Wall, Michael E.

    2016-01-01

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement. PMID:27437111

  14. Quantum crystallographic charge density of urea.

    PubMed

    Wall, Michael E

    2016-07-01

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement. PMID:27437111

  15. Quantum crystallographic charge density of urea.

    PubMed

    Wall, Michael E

    2016-07-01

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

  16. Preliminary crystallographic analysis of the oxidized form of a two mono-nuclear iron centres protein from Desulfovibrio desulfuricans ATCC 27774.

    PubMed

    Coelho, A V; Matias, P M; Carrondo, M A; Tavares, P; Moura, J J; Moura, I; Fülop, V; Hajdu, J; Le Gall, J

    1996-06-01

    Crystals of the fully oxidized form of desulfoferrodoxin were obtained by vapor diffusion from a solution containing 20% PEG 4000, 0.1 M HEPES buffer, pH 7.5, and 0.2 M CaCl2. Trigonal and/or rectangular prisms could be obtained, depending on the temperature used for the crystal growth. Trigonal prisms belong to the rhombohedral space group R32, with a = 112.5 A and c = 63.2 A; rectangular prisms belong to the monoclinic space group C2, with a = 77.7 A, b = 80.9 A, c = 53.9 A, and beta = 98.1 degrees. The crystallographic asymmetric unit of the rhombohedral crystal form contains one molecule. There are two molecules in the asymmetric unit of the monoclinic form, in agreement with the self-rotation function. PMID:8762151

  17. The mimivirus R355 gene product: preliminary crystallographic analysis of a putative ubiquitin-like protein-specific protease

    PubMed Central

    Jeudy, Sandra; Lartigue, Audrey; Mansuelle, Pascal; Ogata, Yuki; Abergel, Chantal

    2011-01-01

    The complete genome sequence of the largest known double-stranded DNA virus, mimivirus, reveals the presence of a gene (denoted R355) that potentially encodes a cysteine protease that is expressed late (after 6 h) in the infectious cycle of the virus. In order to verify a sequence-based functional prediction and understand its role during the infectious process, the R355 protein was produced to assay its proteolytic activity and solve its three-dimensional structure. Here, the preliminary crystallographic analysis of the recombinant viral protein is reported. The crystals belonged to the orthorhombic space group P212121, with a monomer in the asymmetric unit. A MAD data set was used for preliminary phasing using the selenium signal from a selenomethionine-substituted protein crystal. PMID:21206054

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

    PubMed

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

    2009-07-01

    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 C222(1), with unit-cell parameters a = 37.2, b = 77.1, c = 129.1 A. Diffraction data were collected to a resolution of 2.7 A. Preliminary crystallographic analysis indicated the presence of one proteinase inhibitor molecule in the asymmetric unit, with a solvent content of 44%.

  19. Purification, crystallization and preliminary crystallographic studies of the TLDc domain of oxidation resistance protein 2 from zebrafish

    PubMed Central

    Alsarraf, Husam M. A. B.; Laroche, Fabrice; Spaink, Herman; Thirup, Søren; Blaise, Mickael

    2011-01-01

    Cell metabolic processes are constantly producing reactive oxygen species (ROS), which have deleterious effects by triggering, for example, DNA damage. Numerous enzymes such as catalase, and small compounds such as vitamin C, provide protection against ROS. The TLDc domain of the human oxidation resistance protein has been shown to be able to protect DNA from oxidative stress; however, its mechanism of action is still not understood and no structural information is available on this domain. Structural information on the TLDc domain may therefore help in understanding exactly how it works. Here, the purification, crystallization and preliminary crystallographic studies of the TLDc domain from zebrafish are reported. Crystals belonging to the orthorhombic space group P21212 were obtained and diffracted to 0.97 Å resolution. Selenomethionine-substituted protein could also be crystallized; these crystals diffracted to 1.1 Å resolution and the structure could be solved by SAD/MAD methods. PMID:22102041

  20. Crystallization and preliminary crystallographic studies of a phospholipase A2 from the venom of the Brazilian snake Bothrops moojeni.

    PubMed

    Nonato, M C; Garratt, R C; Mascarenhas, Y P; Jesus, W D; Assakura, M T; Serrano, S M; Oliva, G

    2001-04-01

    A phospholipase A(2) purified from the venom of the snake Bothrops moojeni has been crystallized by vapour-diffusion techniques in hanging drops at 291 K. The crystals, which were grown in the absence of Ca(2+), belong to the cubic system, space group P432, with unit-cell parameters a = b = c = 91.86 A, and contain one molecule in the asymmetric unit (V(M) = 2.71 A(3) Da(-1)). X-ray diffraction experiments provide data to 2.35 A resolution collected on a rotating-anode home source at cryogenic temperatures. The structure has been solved via molecular-replacement techniques using a single monomer of the crystallographic structure of the phospholipase from the Western diamondback rattlesnake (Crotalus atrox) as a search model. PMID:11264594

  1. Crystallization and preliminary crystallographic data of a neutrophil migration-inducing lectin (KM+) extracted from the seed of Artocarpus integrifolia.

    PubMed

    de Oliveira, P S; Garratt, R C; Mascarenhas, Y P; Beltramini, L M; Roque-Barreira, M C; Harvey, I; Oliva, G

    1997-01-01

    The tetrameric KM+ lectin from the seeds of Artocarpus integrifolia has, when compared to other plant lectins, the singular property of directly inducing neutrophil migration into the peritoneal cavity or into the air pouch of rats. This protein crystals have been grown and they belong to the orthorhombic system with space group C222(1). The unit cell parameters are a = 54.4 A, b = 127.9 A and c = 99.8 A. A native diffraction dataset to 2.8 A was collected and an analysis of the self-rotation function has shown the presence of only one independent non-crystallographic 2-fold axis orthogonal to the crystal b-axis, compatible with a dimer in the asymmetric unit.

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

    PubMed Central

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

    2014-01-01

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

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

    PubMed

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

    2014-01-01

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

  4. Gas and dust in the beta Pictoris moving group as seen by the Herschel Space Observatory

    NASA Astrophysics Data System (ADS)

    Riviere-Marichalar, P.; Barrado, D.; Montesinos, B.; Duchêne, G.; Bouy, H.; Pinte, C.; Menard, F.; Donaldson, J.; Eiroa, C.; Krivov, A. V.; Kamp, I.; Mendigutía, I.; Dent, W. R. F.; Lillo-Box, J.

    2014-05-01

    Context. Debris discs are thought to be formed through the collisional grinding of planetesimals, and then can be considered as the outcome of planet formation. Understanding the properties of gas and dust in debris discs can help us comprehend the architecture of extrasolar planetary systems. Herschel Space Observatory far-infrared (IR) photometry and spectroscopy have provided a valuable dataset for the study of debris discs gas and dust composition. This paper is part of a series of papers devoted to the study of Herschel-PACS observations of young stellar associations. Aims: This work aims at studying the properties of discs in the beta Pictoris moving group (BPMG) through far-IR PACS observations of dust and gas. Methods: We obtained Herschel-PACS far-IR photometric observations at 70, 100, and 160 μm of 19 BPMG members, together with spectroscopic observations for four of them. These observations were centred at 63.18 μm and 157 μm, aiming to detect [OI] and [CII] emission. We incorporated the new far-IR observations in the SED of BPMG members and fitted modified blackbody models to better characterise the dust content. Results: We have detected far-IR excess emission towards nine BPMG members, including the first detection of an IR excess towards HD 29391.The star HD 172555, shows [OI] emission, while HD 181296 shows [CII] emission, expanding the short list of debris discs with a gas detection. No debris disc in BPMG is detected in both [OI] and [CII]. The discs show dust temperatures in the range 55-264 K, with low dust masses (<6.6 × 10-5 M⊕ to 0.2 M⊕) and radii from blackbody models in the range 3 to ~82 AU. All the objects with a gas detection are early spectral type stars with a hot dust component. Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.

  5. Bilateral deep neck space infection in the paediatric age group: a case report and review of the literature.

    PubMed

    Songu, M; Demiray, U; Adibelli, Z H; Adibelli, H

    2011-06-01

    Deep neck space infections can occur at any age but require more intimate management in the paediatric age group because of their rapidly progressive nature. Concurrent abscess in distinct neck spaces has rarely been reported in healthy children. Herewith, a rare case of bilateral neck abscess is reported in a 16-month-old female and the clinical presentation and management are discussed with a review of the literature.

  6. Overview of the Space Propulsion Synergy Group (SPSG) strategic planning support efforts for earth to orbit transportation

    NASA Astrophysics Data System (ADS)

    Dankhoff, Walter F.; Hope, William P., Jr.

    1993-06-01

    An essential requirement of a successful space program is the assurance of a safe affordable routine access to space. In view of this, a national organization known as the Space Propulsion Synergy Group (SPSG) has been directed for the past two years toward supporting strategic planning for earth-to-orbit space transportation and propulsion systems. This paper presents a short description of the approach the SPSG followed in their space transportation and propulsion systems strategic planning support activities. The SPSG study emphasized the identification of the transportation systems users/customers and the characteristics of attributes most valued by them in earth-to-LEO payload transportation services. The study initiated the process known as Quality Function Deployment to ensure that the customer/user real requirements and needs are properly addressed and that the transportation system concepts advocated had the greatest probability of satisfying the custosmer's requirements and desired attributes.

  7. Refolding, crystallization and preliminary X-ray crystallographic studies of the β-barrel domain of BamA, a membrane protein essential for outer membrane protein biogenesis.

    PubMed

    Ni, Dongchun; Yang, Kun; Huang, Yihua

    2014-03-01

    In Gram-negative bacteria, the assembly of outer membrane proteins (OMPs) requires a five-protein β-barrel assembly machinery (BAM) complex, of which BamA is an essential and evolutionarily conserved integral outer membrane protein. Here, the refolding, crystallization and preliminary X-ray crystallographic characterization of the β-barrel domain of BamA from Escherichia coli (EcBamA) are reported. Native and selenomethionine-substituted EcBamA proteins were crystallized at 16°C and X-ray diffraction data were collected to 2.6 and 3.7 Å resolution, respectively. The native crystals belonged to space group P21212, with unit-cell parameters a = 118.492, b = 159.883, c = 56.000 Å and two molecules in one asymmetric unit; selenomethionine-substituted protein crystals belonged to space group P4322, with unit-cell parameters a = b = 163.162, c = 46.388 Å and one molecule in one asymmetric unit. Initial phases for EcBamA β-barrel domain were obtained from a SeMet SAD data set. These preliminary X-ray crystallographic studies paved the way for further structural determination of the β-barrel domain of EcBamA.

  8. Expression, limited proteolysis and preliminary crystallographic analysis of IpaD, a component of the Shigella flexneri type III secretion system

    PubMed Central

    Johnson, Steven; Roversi, Pietro; Espina, Marianela; Deane, Janet E.; Birket, Susan; Picking, William D.; Blocker, Ariel; Picking, Wendy L.; Lea, Susan M.

    2006-01-01

    IpaD, the putative needle-tip protein of the Shigella flexneri type III secretion system, has been overexpressed and purified. Crystals were grown of the native protein in space group P212121, with unit-cell parameters a = 55.9, b = 100.7, c = 112.0 Å, and data were collected to 2.9 Å resolution. Analysis of the native Patterson map revealed a peak at 50% of the origin on the Harker section v = 0.5, suggesting twofold non-crystallographic symmetry parallel to the b crystallographic axis. As attempts to derivatize or grow selenomethionine-labelled protein crystals failed, in-drop proteolysis was used to produce new crystal forms. A trace amount of subtilisin Carlsberg was added to IpaD before sparse-matrix screening, resulting in the production of several new crystal forms. This approach produced SeMet-labelled crystals and diffraction data were collected to 3.2 Å resolution. The SeMet crystals belong to space group C2, with unit-cell parameters a = 139.4, b = 45.0, c = 99.5 Å, β = 107.9°. An anomalous difference Patterson map revealed peaks on the Harker section v = 0, while the self-rotation function indicates the presence of a twofold noncrystallographic symmetry axis, which is consistent with two molecules per asymmetric unit. PMID:16946465

  9. 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.

  10. 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

  11. Peculiarities of Crystal Structure of the Cubic System Compounds with T 4 and T 5 Space Groups

    NASA Astrophysics Data System (ADS)

    Zolotarev, M. L.; Poplavnoi, A. S.

    2016-09-01

    We study symmetry peculiarities of crystalline compounds of a cubic system with the space groups T 4 and T 5 caused by the absence of point Wyckoff-sets in the unit cells of these groups. Due to the high multiplicity of the available Wyckoff positions, such compounds possess unit cells of complex composition. In these compounds, pseudosymmetry is realized with high probability when some group of atoms is located in positions close to the positions of higher-symmetry groups. We provide examples of crystalline compounds showing predicted specific structural features.

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

    PubMed

    Wenying, Wei; Jinyu, Han; Wen, Xu

    2004-01-01

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

  13. 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…

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

    NASA Astrophysics Data System (ADS)

    A, Sumadi A. H.; H, Zainuddin

    2014-11-01

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

  15. 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.

  16. Group space allowance has little effect on sow health, productivity, or welfare in a free-access stall system.

    PubMed

    Mack, L A; Lay, D C; Eicher, S D; Johnson, A K; Richert, B T; Pajor, E A

    2014-06-01

    Free-access stalls allow sows to choose the protection of a stall or use of a shared group space. This study investigated the effect of group space width, 0.91 (SS), 2.13 (IS), and 3.05 (LS) m, on the health, production, behavior, and welfare of gestating sows. Nine replications of 21 (N = 189) gestating sows were used. At gestational d 35.4 ± 2.3, the pregnant sows were distributed into 3 pens of 7 sows, where they remained until 104.6 ± 3.5 d. Each treatment pen had 7 free-access stalls and a group space that together provided 1.93 (SS), 2.68 (IS), or 3.24 (LS) m(2)/sow. Baseline measurements were obtained before mixing. Back fat depth, BW, BCS, and lameness were measured monthly, and skin lesions were scored weekly. Blood was collected monthly for hematological, immunological, and cortisol analyses. Sow behavior was video recorded continuously during the initial 4 d of treatment and 24 h every other week thereafter. Behavior was analyzed for location, posture, pen investigation, social contact, and aggression. Skin response to the mitogen concanavalin A (Con A) was tested at mean gestational d 106. Litter characteristics including size and weight were collected at birth and weaning. The data were analyzed using a mixed model. Multiple comparisons were adjusted with the Tukey-Kramer and Bejamini-Hochberg methods. Group space allowance had no effect on any measure of sow health, physiology, or production (P ≥ 0.10). Sows in the SS, IS, and LS pens spent 77.88% ± 3.88%, 66.02% ± 3.87%, and 63.64% ± 3.91%, respectively, of their time in the free-access stalls (P = 0.12). However, SS sows used the group space less than IS and LS sows (P = 0.01). Overall, pen investigatory behavior was not affected by group space allowance (P = 0.91). Sows in the LS pens spent more time in a social group than SS sows (P = 0.02), whereas sows in IS pens were intermediate to, but not different from, the other treatments (P ≥ 0.10). The size of the social groups was also

  17. Group space allowance has little effect on sow health, productivity, or welfare in a free-access stall system.

    PubMed

    Mack, L A; Lay, D C; Eicher, S D; Johnson, A K; Richert, B T; Pajor, E A

    2014-06-01

    Free-access stalls allow sows to choose the protection of a stall or use of a shared group space. This study investigated the effect of group space width, 0.91 (SS), 2.13 (IS), and 3.05 (LS) m, on the health, production, behavior, and welfare of gestating sows. Nine replications of 21 (N = 189) gestating sows were used. At gestational d 35.4 ± 2.3, the pregnant sows were distributed into 3 pens of 7 sows, where they remained until 104.6 ± 3.5 d. Each treatment pen had 7 free-access stalls and a group space that together provided 1.93 (SS), 2.68 (IS), or 3.24 (LS) m(2)/sow. Baseline measurements were obtained before mixing. Back fat depth, BW, BCS, and lameness were measured monthly, and skin lesions were scored weekly. Blood was collected monthly for hematological, immunological, and cortisol analyses. Sow behavior was video recorded continuously during the initial 4 d of treatment and 24 h every other week thereafter. Behavior was analyzed for location, posture, pen investigation, social contact, and aggression. Skin response to the mitogen concanavalin A (Con A) was tested at mean gestational d 106. Litter characteristics including size and weight were collected at birth and weaning. The data were analyzed using a mixed model. Multiple comparisons were adjusted with the Tukey-Kramer and Bejamini-Hochberg methods. Group space allowance had no effect on any measure of sow health, physiology, or production (P ≥ 0.10). Sows in the SS, IS, and LS pens spent 77.88% ± 3.88%, 66.02% ± 3.87%, and 63.64% ± 3.91%, respectively, of their time in the free-access stalls (P = 0.12). However, SS sows used the group space less than IS and LS sows (P = 0.01). Overall, pen investigatory behavior was not affected by group space allowance (P = 0.91). Sows in the LS pens spent more time in a social group than SS sows (P = 0.02), whereas sows in IS pens were intermediate to, but not different from, the other treatments (P ≥ 0.10). The size of the social groups was also

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

    PubMed

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

    2014-09-01

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

  19. 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.

  20. 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

  1. Collaborative annotation of 3D crystallographic models.

    PubMed

    Hunter, J; Henderson, M; Khan, I

    2007-01-01

    This paper describes the AnnoCryst system-a tool that was designed to enable authenticated collaborators to share online discussions about 3D crystallographic structures through the asynchronous attachment, storage, and retrieval of annotations. Annotations are personal comments, interpretations, questions, assessments, or references that can be attached to files, data, digital objects, or Web pages. The AnnoCryst system enables annotations to be attached to 3D crystallographic models retrieved from either private local repositories (e.g., Fedora) or public online databases (e.g., Protein Data Bank or Inorganic Crystal Structure Database) via a Web browser. The system uses the Jmol plugin for viewing and manipulating the 3D crystal structures but extends Jmol by providing an additional interface through which annotations can be created, attached, stored, searched, browsed, and retrieved. The annotations are stored on a standardized Web annotation server (Annotea), which has been extended to support 3D macromolecular structures. Finally, the system is embedded within a security framework that is capable of authenticating users and restricting access only to trusted colleagues.

  2. 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.

  3. Holographic phase space: c-functions and black holes as renormalization group flows

    NASA Astrophysics Data System (ADS)

    Paulos, Miguel F.

    2011-05-01

    We construct a mathcal{N} -function for Lovelock theories of gravity, which yields a holographic c-function in domain-wall backgrounds, and seemingly generalizes the concept for black hole geometries. A flow equation equates the monotonicity properties of mathcal{N} with the gravitational field, which has opposite signs in the domain-wall and black hole backgrounds, due to the presence of negative/positive energy in the former/latter, and accordingly mathcal{N} monotonically decreases/increases from the UV to the IR. On AdS spaces the mathcal{N} -function is related to the Euler anomaly, and at a black hole horizon it is generically proportional to the entropy. For planar black holes, mathcal{N} diverges at the horizon, which we interpret as an order N 2 increase in the number of effective degrees of freedom. We show how mathcal{N} can be written as the ratio of the Wald entropy to an effective phase space volume, and using the flow equation relate this to Verlinde's notion of gravity as an entropic force. From the effective phase space we can obtain an expression for the dual field theory momentum cut-off, matching a previous proposal in the literature by Polchinski and Heemskerk. Finally, we propose that the area in Planck units counts states, not degrees of freedom, and identify it also as a phase space volume. Written in terms of the proper radial distance β, it takes the suggestive form of a canonical partition function at inverse temperature β, leading to a "mean energy" which is simply the extrinsic curvature of the surface. Using this we relate this definition of holographic phase space with the effective phase space appearing in the mathcal{N} -function.

  4. 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.

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

    PubMed Central

    Wang, Jimin

    2015-01-01

    In 2008, Zwart and colleagues observed that the fraction of the structures deposited in the PDB alleged to have “pseudosymmetry” or “special noncrystallographic symmetry” (NCS) was about 6%, and that this percentage was rising annually. A few years later, Poon and colleagues found that 2% of all the crystal structures in the PDB belonged to higher symmetry space groups than those assigned to them. Here, I report an analysis of the X-ray diffraction data deposited for this class of structures, which shows that most of the “pseudosymmetry” and “special NCS” that has been reported is in fact true crystallographic symmetry (CS). This distinction is important because the credibility of crystal structures depends heavily on quality control statistics such as Rfree that are unreliable when they are computed incorrectly, which they often are when CS is misidentified as “special NCS” or “pseudosymmetry”. When mistakes of this kind are made, artificially low values of Rfree can give unjustified confidence in the accuracy of the reported structures. PMID:25352397

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

    PubMed

    Wang, Jimin

    2015-05-01

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

  7. Purification, crystallization and preliminary crystallographic investigation of FrnE, a disulfide oxidoreductase from Deinococcus radiodurans

    PubMed Central

    Panicker, Lata; Misra, Hari Sharan; Bihani, Subhash Chandra

    2014-01-01

    In prokaryotes, Dsb proteins catalyze the formation of native disulfide bonds through an oxidative folding pathway and are part of the cell machinery that protects proteins from oxidative stress. Deinococcus radiodurans is an extremophile which shows unparalleled resistance to ionizing radiation and oxidative stress. It has a strong mechanism to protect its proteome from oxidative damage. The genome of Deinococcus shows the presence of FrnE, a Dsb protein homologue that potentially provides the bacterium with oxidative stress tolerance. Here, crystallization and preliminary X-ray crystallographic analysis of FrnE from D. radiodurans are reported. Diffraction-quality single crystals were obtained using the hanging-drop vapour-diffusion method with reservoir solution consisting of 100 mM sodium acetate pH 5.0, 10% PEG 8000, 15–20% glycerol. Diffraction data were collected on an Agilent SuperNova system using a microfocus sealed-tube X-ray source. The crystal diffracted to 1.8 Å resolution at 100 K. The space group of the crystal was found to be P21221, with unit-cell parameters a = 47.91, b = 62.94, c = 86.75 Å, α = β = γ = 90°. Based on Matthews coefficient analysis, one monomer per asymmetric unit is present in the crystal, with a solvent content of approximately 45%. PMID:25372826

  8. Isolation and preliminary crystallographic studies of two new phospholipases A2 from Vipera nikolskii venom

    PubMed Central

    Gao, Wei; Starkov, Vladislav G.; Tsetlin, Victor I.; Utkin, Yuri N.; Lin, Zheng-jiong; Bi, Ru-chang

    2005-01-01

    Snake-venom phospholipases A2 (PLA2s) represent a good model for studies of structure–function relationships, mainly because of their small size and diverse pharmacological and toxicological activities. To obtain new members of the abundant PLA2 family, the venom of the viper Vipera nikolskii was fractionated for the first time and two new proteins, VN5-3 and VN4-3, were isolated. Both proteins show phospholipase A2 activity and may possess neurotoxic activity. Based on the determined partial amino-acid sequences, the new proteins can be classified as basic Asp49 phospholipases A2. They were crystallized using the hanging-drop vapour-diffusion method and crystals of both proteins belong to space group R32, with similar unit-cell parameters: a = b = 76.29, c = 303.35 Å for protein VN5-3 and a = b = 76.28, c = 304.39 Å for protein VN4-3. Diffraction data sets to 3.0 and 2.2 Å resolution were collected and processed for the VN5-3 and VN4-3 crystals, respectively. Preliminary analysis indicates that there are two molecules in the asymmetric unit for both crystals. Further crystallographic studies will help in understanding the structural basis for the multiple functions of snake-venom PLA2s. PMID:16510990

  9. Purification, crystallization and preliminary crystallographic investigation of FrnE, a disulfide oxidoreductase from Deinococcus radiodurans.

    PubMed

    Panicker, Lata; Misra, Hari Sharan; Bihani, Subhash Chandra

    2014-11-01

    In prokaryotes, Dsb proteins catalyze the formation of native disulfide bonds through an oxidative folding pathway and are part of the cell machinery that protects proteins from oxidative stress. Deinococcus radiodurans is an extremophile which shows unparalleled resistance to ionizing radiation and oxidative stress. It has a strong mechanism to protect its proteome from oxidative damage. The genome of Deinococcus shows the presence of FrnE, a Dsb protein homologue that potentially provides the bacterium with oxidative stress tolerance. Here, crystallization and preliminary X-ray crystallographic analysis of FrnE from D. radiodurans are reported. Diffraction-quality single crystals were obtained using the hanging-drop vapour-diffusion method with reservoir solution consisting of 100 mM sodium acetate pH 5.0, 10% PEG 8000, 15-20% glycerol. Diffraction data were collected on an Agilent SuperNova system using a microfocus sealed-tube X-ray source. The crystal diffracted to 1.8 Å resolution at 100 K. The space group of the crystal was found to be P2₁22₁, with unit-cell parameters a=47.91, b=62.94, c=86.75 Å, α=β=γ=90°. Based on Matthews coefficient analysis, one monomer per asymmetric unit is present in the crystal, with a solvent content of approximately 45%.

  10. Purification, crystallization and preliminary X-ray crystallographic analysis of TssL from Vibrio cholerae

    PubMed Central

    Jeong, Jae-Hee; Chang, Jeong Ho; Kim, Yeon-Gil

    2014-01-01

    The type VI secretion system (T6SS) is a macromolecular complex that is conserved in Gram-negative bacteria. The T6SS secretes effector proteins into recipient cells in a contact-dependent manner in order to accomplish cooperative and competitive interactions with the cells. Although the composition and mechanism of the T6SS have been intensively investigated across many Gram-negative bacteria, to date structural information on T6SS components from the important pathogen Vibrio cholerae has been rare. Here, the cloning, purification, crystallization and preliminary X-ray crystallographic analysis of the cytoplasmic domain of TssL, an inner membrane protein of the T6SS, from V. cholerae are reported. Diffraction data were collected to 1.5 Å resolution using synchrotron radiation. The crystal belonged to the hexagonal space group P61, with unit-cell parameters a = 78.4, b = 78.4, c = 49.5 Å. The successful structural characterization of TssL from V. cholerae will contribute to understanding the role of the membrane-associated subunits of the T6SS in more detail. PMID:25195905

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

    NASA Astrophysics Data System (ADS)

    Allner, M.; Rygalov, V.

    2008-12-01

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

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

    ERIC Educational Resources Information Center

    Byrd, Rebekah; Hays, Danica G.

    2014-01-01

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

  13. Crystallization and crystallographic studies of kallistatin

    SciTech Connect

    Lin, Fang; Zhou, Aiwu; Wei, Zhenquan

    2015-08-25

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

  14. 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.

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

    PubMed

    Paré, David

    2016-06-01

    Small group supervision is a powerful venue for generative conversations because of the multiplicity of perspectives available and the potential for an appreciative audience to a practitioner's work. At the same time, the well-intentioned reflections by a few practitioners in a room can inadvertently duplicate normative discourses that circulate in the wider culture and the profession. This article explores the use of narrative practices for benefiting from the advantages of group supervision while mindful of the vulnerability that comes with sharing one's work among colleagues. The reflective group supervision processes described were modified from the work of Tom Andersen and Michael White to provide a venue that encourages the creative multiplicity of group conversation while discouraging unhelpful discourses which constrain generative conversation. PMID:27087249

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

    PubMed

    Paré, David

    2016-06-01

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

  17. XTAL system of crystallographic programs: programmer's manual

    SciTech Connect

    Hall, S.R.; Stewart, J.M.; Norden, A.P.; Munn, R.J.; Freer, S.T.

    1980-02-01

    This document establishes the basis for collaborative writing of transportable computer programs for x-ray crystallography. The concepts and general-purpose utility subroutines described here can be readily adapted to other scientific calculations. The complete system of crystallographic programs and subroutines is called XTAL and replaces the XRAY (6,7,8) system of programs. The coding language for the XTAL system is RATMAC (5). The XTAL system of programs contains routines for controlling execution of application programs. In this sense it forms a suboperating system that presents the same computational environment to the user and programmer irrespective of the operating system in use at a particular installation. These control routines replace all FORTRAN I/O code, supply character reading and writing, supply binary file reading and writing, serve as a support library for applications programs, and provide for interprogram communication.

  18. X-ray crystallographic studies of metalloproteins.

    PubMed

    Volbeda, Anne

    2014-01-01

    Many proteins require metals for their physiological function. In combination with spectroscopic characterizations, X-ray crystallography is a very powerful method to correlate the function of protein-bound metal sites with their structure. Due to their special X-ray scattering properties, specific metals may be located in metalloprotein structures and eventually used for phasing the diffracted X-rays by the method of Multi-wavelength Anomalous Dispersion (MAD). How this is done is the principle subject of this chapter. Attention is also given to the crystallographic characterization of different oxidation states of redox active metals and to the complication of structural changes that may be induced by X-ray irradiation of protein crystals.

  19. 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

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

    PubMed

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

    2016-07-01

    Cryoannealing has been demonstrated to improve the diffraction quality and resolution of crystals of the β-carbonic anhydrase psCA3 concomitant with a change in space group. After initial flash-cooling in a liquid-nitrogen cryostream an X-ray diffraction data set from a psCA3 crystal was indexed in space group P21212 and was scaled to 2.6 Å resolution, but subsequent cryoannealing studies revealed induced protein rearrangements in the crystal contacts, which transformed the space group to I222, with a corresponding improvement of 0.7 Å in resolution. Although the change in diffraction resolution was significant, only minor changes in the psCA3 structure, which retained its catalytic `open' conformation, were observed. These findings demonstrate that cryoannealing can be successfully utilized to induce higher diffraction-quality crystals while maintaining enzymatically relevant conformations and may be useful as an experimental tool for structural studies of other enzymes where the initial diffraction quality is poor. PMID:27380376

  1. 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

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

    SciTech Connect

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

    2005-11-01

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

  3. 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).

  4. 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.

  5. 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

  6. The redshift-space neighborhoods of 36 loose groups. 2: Analysis

    NASA Technical Reports Server (NTRS)

    Ramella, Massimo; Geller, Margaret J.; Hurchra, John P.; Thorstensen, John R.

    1995-01-01

    We explore the kinematics of 36 rich RGH89 groups identified from the first two complete slices of the CfA redshift survey. These groups have more than five members identified by a friends-of-friends algorithm at a number density contrast delta rho/rho greater than or equal to 80. To examine the stability of the determination of the velocity dispersion for these systems, we compare results for the original 232 members with results for a larger redshift sample, including 334 fainter members in the redshift neighborhoods. On average, we double the number of group members in each system. The observed distribution of velocity dispersions is stable. In fact, the velocity dispersion based on the original members identified in the CfA redshift survey is a reliable predictor of the value for the enlarged sample in an individual group. The velocity dispersion is thus a stable physical parameter for discrimination among systems galaxies. A larger sample of groups, particularly one selected from a distance limited catalog, should provide an interesting constraint on models for the formation of large-scale structure. We take H(sub 0) = km/s/Mpc.

  7. 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

  8. Deep neck space abscesses of dental origin: the impact of Streptococcus group Milleri.

    PubMed

    Terzic, Andrej; Scolozzi, Paolo

    2014-10-01

    In recent years, there has been rising interest in Streptococcus group Milleri (SM) because high mortality rates have been related to it. In case of deep neck infections (DNI), whatever the origin, mortality rates as high as 26% were reported. But there are no data available for DNI with SM of purely dental origin. The aim of our article was to describe and analyse DNI of purely dental origin involving on one hand SM and on the other hand infections without presence of SM. We compared these two groups and statistically investigated if there were differences in clinical presentation (age, mouth opening, length of hospital stay, laboratory parameters) or clinical behaviour (re-operation, re-hospitalisation, secondary osteomyelitis, stay at intensive care, length of antibiotic treatment, presence of resistances against antibiotics, incapacity to work). For this, we retrospectively searched medical records of our institution for all purulent DNI treated from 2004 till 2012. We found 81 patients meeting all inclusion criteria. Thirty-four patients had involvement of SM, 47 did not. The only statistically significant difference between the SM group and the non-SM group was the length of incapacity to work. All other parameters were non-significant. Furthermore, there were no fatalities. In conclusion, the clinical importance of this article is that patients with deep neck abscesses of purely dental origin involving SM do not need more or different care when compared to all other DNI of dental origin.

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

    ERIC Educational Resources Information Center

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

    2005-01-01

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

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

    SciTech Connect

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

    2015-10-15

    For G = G(ℝ), 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(ℤ) on K∖G. We give explicit results for the action of the discrete U-duality groups SL{sub 2}(ℤ) and E{sub 7}(ℤ) on the scalar cosets SO(2)∖SL{sub 2}(ℝ) and [SU(8)/( ± Id)]∖E{sub 7(+7)}(ℝ) 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.

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

    NASA Astrophysics Data System (ADS)

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

    2012-04-01

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

  12. Determination of phytoplankton groups from space: application to senegalo-mauritanean upwelling

    NASA Astrophysics Data System (ADS)

    Khalil, Yala; Brajard, Julien; Crépon, Michel; Machu, Eric; Niang, Ndeye

    2016-04-01

    Phytoplankton groups can be estimated from ocean color spectral satellite observations using a clustering algorithm combined with in-situ measurements of pigment concentration such as PHYSAT. This algorithm (http://log.univ-littoral.fr/Physat) gives global maps of dominant groups for the last ocean color satellite sensor observing periods (MODIS, SeaWiFS). For specific regional studies, especially in very productive regions such as the Senegalo-Mauritanian upwelling, it has been shown that the standard algorithm can present some limitations. First, PHYSAT in its published version uses thresholds on the chlorophyll-a concentration and aerosol optical thickness values to guaranty a "high-quality" estimation of the water-leaving reflectance and of the related chlorophyll-a. Second, since PHYSAT is based on mean water-leaving reflectance spectra (Ra) normalized by classes of chlorophyll-a concentration (Ra*spectra), the algorithm must be insensitive to some small regional variation of this parameter. A regional PHYSAT-like algorithm was applied to the Senegal coast to overcome these difficulties. First, a specific atmospheric correction algorithm was applied to the satellite measurements to produce accurate water-leaving reflectances under Saharan dusts. Artificial neural network (Multilayer perceptrons) was used to estimate the chlorophyll-a concentration from the water-leaving reflectance. Then a clustering algorithm based on Self-organizing map was used to classify the spectral information (Ra,Ra*) spectra measured by the satellite. It has been shown that this new regional PHYSAT algorithm gives coherent spatial patches of Ra*. Based on expertise acquired in others ocean area, these patches could be associated with phytoplankton groups such as diatoms. In situ measurements of secondary pigments were conducted in the framework of the UPSEN campaigns (2012 and 2013) and were used to validate this approach. We show that these in-situ measurement are coherent with the

  13. Expression, purification, crystallization and preliminary crystallographic analysis of MxiH, a subunit of the Shigella flexneri type III secretion system needle

    SciTech Connect

    Deane, Janet E.; Cordes, Frank S.; Roversi, Pietro; Johnson, Steven; Kenjale, Roma; Picking, William D.; Picking, Wendy L.; Lea, Susan M.; Blocker, Ariel

    2006-03-01

    A monodisperse truncation mutant of MxiH, the subunit of the S. flexneri type III secretion system needle, has been crystallized. SeMet derivatives and a uranyl derivative have undergone preliminary crystallographic analysis. A monodisperse truncation mutant of MxiH, the subunit of the needle from the Shigella flexneri type III secretion system (TTSS), has been overexpressed and purified. Crystals were grown of native and selenomethionine-labelled MxiH{sub CΔ5} and diffraction data were collected to 1.9 Å resolution. The crystals belong to space group C2, with unit-cell parameters a = 183.4, b = 28.1, c = 27.8 Å, β = 96.5°. An anomalous difference Patterson map calculated with the data from the SeMet-labelled crystals revealed a single peak on the Harker section v = 0. Inspection of a uranyl derivative also revealed one peak in the isomorphous difference Patterson map on the Harker section v = 0. Analysis of the self-rotation function indicates the presence of a twofold non-crystallographic symmetry axis approximately along a. The calculated Matthews coefficient is 1.9 Å{sup 3} Da{sup −1} for two molecules per asymmetric unit, corresponding to a solvent content of 33%.

  14. 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

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

    NASA Astrophysics Data System (ADS)

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

    2011-05-01

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

  16. Magnetic versus crystallographic fabrics in a basaltic lava flow

    NASA Astrophysics Data System (ADS)

    Bascou, Jérôme; Camps, Pierre; Marie Dautria, Jean

    2005-07-01

    Combined anisotropy of magnetic susceptibility (AMS) and crystallographic studies were performed within a quaternary lava flow, for which we have a thorough knowledge of the flow direction. Microscope examinations, microprobe analyses and studies of rock magnetic properties show that AMS is carried by homogeneous multidomain Ti-rich titanomagnetite ( x≈0.6). This mineral, forming either subhedral isolate individuals or grouped in various elongated aggregates, represents a late crystallized interstitial phase. AMS determined from samples collected in the lower, the middle and the upper part of the flow is characterized by a well-defined magnetic foliation whereas magnetic lineation is generally poorly grouped and therefore meaningless. The foliation plane of the lower and upper part of the flow show an obliquity, which is interpreted as an opposite imbrication indicating a westward flow in agreements with the known flow direction. In the lower part of the lava flow, the tight correlation between AMS and plagioclase lattice preferred orientation suggests that a silicate framework control the titanomagnetite crystallization and thus the orientation of the AMS ellipsoid.

  17. Improved Crystallographic Structures using Extensive Combinatorial Refinement

    PubMed Central

    Nwachukwu, Jerome C.; Southern, Mark R.; Kiefer, James R.; Afonine, Pavel V.; Adams, Paul D.; Terwilliger, Thomas C.; Nettles, Kendall W.

    2013-01-01

    Summary Identifying errors and alternate conformers, and modeling multiple main-chain conformers in poorly ordered regions are overarching problems in crystallographic structure determination that have limited automation efforts and structure quality. Here, we show that implementation of a full factorial designed set of standard refinement approaches, which we call ExCoR (Extensive Combinatorial Refinement), significantly improves structural models compared to the traditional linear tree approach, in which individual algorithms are tested linearly, and only incorporated if the model improves. ExCoR markedly improved maps and models, and reveals building errors and alternate conformations that were masked by traditional refinement approaches. Surprisingly, an individual algorithm that renders a model worse in isolation could still be necessary to produce the best overall model, suggesting that model distortion allows escape from local minima of optimization target function, here shown to be a hallmark limitation of the traditional approach. ExCoR thus provides a simple approach to improving structure determination. PMID:24076406

  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. 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

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

    PubMed

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

    2016-05-01

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

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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}.

  6. 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 ° .

  7. Correlation between crystallographic orientation and surface faceting in UO2

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

  8. Torsion angle dynamics: reduced variable conformational sampling enhances crystallographic structure refinement.

    PubMed

    Rice, L M; Brünger, A T

    1994-08-01

    A reduced variable conformational sampling strategy for macromolecules based on molecular dynamics in torsion angle space is evaluated using crystallographic refinement as a prototypical search problem. Bae and Haug's algorithm for constrained dynamics [Bae, D.S., Haug, E.J. A recursive formulation for constrained mechanical system dynamics. Mech. Struct. Mach. 15:359-382, 1987], originally developed for robotics, was used. Their formulation solves the equations of motion exactly for arbitrary holonomic constraints, and hence differs from commonly used approximation algorithms. It uses gradients calculated in Cartesian coordinates, and thus also differs from internal coordinate formulations. Molecular dynamics can be carried out at significantly higher temperatures due to the elimination of the high frequency bond and angle vibrations. The sampling strategy presented here combines high temperature torsion angle dynamics with repeated trajectories using different initial velocities. The best solutions can be identified by the free R value, or the R value if experimental phase information is appropriately included in the refinement. Applications to crystallographic refinement. Applications to crystallographic refinement show a significantly increased radius of convergence over conventional techniques. For a test system with diffraction data to 2 A resolution, slow-cooling protocols fail to converge if the backbone atom root mean square (rms) coordinate deviation from the crystal structure is greater than 1.25 A, but torsion angle refinement can correct backbone atom rms coordinate deviations up to approximately 1.7 A.

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

    PubMed

    Semenov, Yuri S; Novozhilov, Artem S

    2016-05-01

    A two-valued fitness landscape is introduced for the classical Eigen's quasispecies model. This fitness landscape can be considered as a direct generalization of the so-called single- or sharply peaked landscape. A general, non-permutation invariant quasispecies model is studied, and therefore the dimension of the problem is [Formula: see text], where N is the sequence length. It is shown that if the fitness function is equal to [Formula: see text] on a G-orbit A and is equal to w elsewhere, then the mean population fitness can be found as the largest root of an algebraic equation of degree at most [Formula: see text]. Here G is an arbitrary isometry group acting on the metric space of sequences of zeroes and ones of the length N with the Hamming distance. An explicit form of this exact algebraic equation is given in terms of the spherical growth function of the G-orbit A. Motivated by the analysis of the two-valued fitness landscapes, an abstract generalization of Eigen's model is introduced such that the sequences are identified with the points of a finite metric space X together with a group of isometries acting transitively on X. In particular, a simplicial analog of the original quasispecies model is discussed, which can be considered as a mathematical model of the switching of the antigenic variants for some bacteria. PMID:27230609

  10. 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.

  11. Expression, limited proteolysis and preliminary crystallographic analysis of IpaD, a component of the Shigella flexneri type III secretion system

    SciTech Connect

    Johnson, Steven; Roversi, Pietro; Espina, Marianela; Deane, Janet E.; Birket, Susan; Picking, William D.; Blocker, Ariel; Picking, Wendy L.; Lea, Susan M.

    2006-09-01

    IpaD, the putative needle-tip protein of the S. flexneri type III secretion system, has been crystallized in a variety of crystal forms using in-drop proteolysis. Native and selenomethionine-labelled data collection and preliminary analyses are reported. IpaD, the putative needle-tip protein of the Shigella flexneri type III secretion system, has been overexpressed and purified. Crystals were grown of the native protein in space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 55.9, b = 100.7, c = 112.0 Å, and data were collected to 2.9 Å resolution. Analysis of the native Patterson map revealed a peak at 50% of the origin on the Harker section v = 0.5, suggesting twofold non-crystallographic symmetry parallel to the b crystallographic axis. As attempts to derivatize or grow selenomethionine-labelled protein crystals failed, in-drop proteolysis was used to produce new crystal forms. A trace amount of subtilisin Carlsberg was added to IpaD before sparse-matrix screening, resulting in the production of several new crystal forms. This approach produced SeMet-labelled crystals and diffraction data were collected to 3.2 Å resolution. The SeMet crystals belong to space group C2, with unit-cell parameters a = 139.4, b = 45.0, c = 99.5 Å, β = 107.9°. An anomalous difference Patterson map revealed peaks on the Harker section v = 0, while the self-rotation function indicates the presence of a twofold noncrystallographic symmetry axis, which is consistent with two molecules per asymmetric unit.

  12. 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.

  13. The Star Formation Histories of Local Group Dwarf Galaxies. I. Hubble Space Telescope/Wide Field Planetary Camera 2 Observations

    NASA Astrophysics Data System (ADS)

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

    2014-07-01

    We present uniformly measured star formation histories (SFHs) of 40 Local Group (LG) dwarf galaxies based on color-magnitude diagram (CMD) analysis from archival Hubble Space Telescope imaging. We demonstrate that accurate SFHs can be recovered from CMDs that do not reach the oldest main sequence turn-off (MSTO), but emphasize that the oldest MSTO is critical for precisely constraining the earliest epochs of star formation. We find that: (1) the average lifetime SFHs of dwarf spheroidals (dSphs) can be approximated by an exponentially declining SFH with τ ~ 5 Gyr (2) lower luminosity dSphs are less likely to have extended SFHs than more luminous dSphs; (3) the average SFHs of dwarf irregulars (dIrrs), transition dwarfs, and dwarf ellipticals can be approximated by the combination of an exponentially declining SFH (τ ~ 3-4 Gyr) for lookback ages >10-12 Gyr ago and a constant SFH thereafter; (4) the observed fraction of stellar mass formed prior to z = 2 ranges considerably (80% for galaxies with M < 105 M ⊙ to 30% for galaxies with M > 107 M ⊙) 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. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained from the Data Archive at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS 5-26555.

  14. 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...

  15. 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...

  16. 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.

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

    SciTech Connect

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

    2013-01-01

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

  18. Crystallographic and morphological textures in laser surface modified alumina ceramic

    NASA Astrophysics Data System (ADS)

    Harimkar, Sandip P.; Dahotre, Narendra B.

    2006-07-01

    Laser surface modification is an advanced technique for improving the surface performance of alumina ceramics in refractory and abrasive machining applications. Surface performance is expected to be greatly influenced by the crystallographic and morphological textures of surface grains generated during rapid solidification associated with laser processing. In this study, an investigation of the evolution of crystallographic and morphological textures during laser surface modifications of alumina ceramic was carried out using a 4kW Nd:YAG laser with fluences in the range of 458-726J/cm2. In these regimes of laser surface processing, the formation of equilibrium α-alumina was found to be assisted by catalytic sites provided by the substrate. Microstructure evolution was explored in terms of the development of crystallographic and morphological (size and shape) textures of surface grains as a function of laser processing parameters. The interdependence of crystallographic and morphological textures of the surface grains is discussed within the framework of faceted growth model suggesting that the formation of crystal shapes is governed by the relative velocities of certain crystallographic facets. Also, the effect of thermal aspects of laser processing on the morphology of the surface grains is discussed from the viewpoint of existing solidification theories.

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

    NASA Technical Reports Server (NTRS)

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

    2016-01-01

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

  20. Fission gas bubble percolation on crystallographically consistent grain boundary networks

    NASA Astrophysics Data System (ADS)

    Sabogal-Suárez, Daniel; David Alzate-Cardona, Juan; Restrepo-Parra, Elisabeth

    2016-07-01

    Fission gas release in nuclear fuels can be modeled in the framework of percolation theory, where each grain boundary is classified as open or closed to the release of the fission gas. In the present work, two-dimensional grain boundary networks were assembled both at random and in a crystallographically consistent manner resembling a general textured microstructure. In the crystallographically consistent networks, grain boundaries were classified according to its misorientation. The percolation behavior of the grain boundary networks was evaluated as a function of radial cracks and radial thermal gradients in the fuel pellet. Percolation thresholds tend to shift to the left with increasing length and number of cracks, especially in the presence of thermal gradients. In general, the topology and percolation behavior of the crystallographically consistent networks differs from those of the random network.

  1. 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.

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

    SciTech Connect

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

    2014-05-28

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

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

    SciTech Connect

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

    2007-11-01

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

  4. 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.

  5. Purification, crystallization and preliminary crystallographic analysis of KatB, a manganese catalase from Anabaena PCC 7120.

    PubMed

    Bihani, Subhash Chandra; Chakravarty, Dhiman; Ballal, Anand

    2013-11-01

    Catalases are enzymes that play an important role in the detoxification of hydrogen peroxide (H2O2) in aerobic organisms. Among catalases, haem-containing catalases are ubiquitously distributed and their enzymatic mechanism is very well understood. On the other hand, manganese catalases that contain a bimanganese core in the active site have been less well characterized and their mode of action is not fully understood. The genome of Anabaena PCC 7120 does not show the presence of a haem catalase-like gene; instead, two ORFs encoding manganese catalases (Mn-catalases) are present. Here, the crystallization and preliminary X-ray crystallographic analysis of KatB, one of the two Mn-catalases from Anabaena, are reported. KatB was crystallized using the hanging-drop vapour-diffusion method with PEG 400 as a precipitant and calcium acetate as an additive. Diffraction data were collected in-house on an Agilent SuperNova system using a microfocus sealed-tube X-ray source. The crystal diffracted to 2.2 Å resolution at 100 K. The tetragonal crystal belonged to space group P4(1)2(1)2 (or enantiomer), with unit-cell parameters a = b = 101.87, c = 138.86 Å. Preliminary X-ray diffraction analysis using the Matthews coefficient and self-rotation function suggests the presence of a trimer in the asymmetric unit.

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

    PubMed Central

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

    2014-01-01

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

  7. Purification, crystallization and preliminary crystallographic analysis of the 16S rRNA methyltransferase RsmI from Escherichia coli.

    PubMed

    Zhao, Mohan; Wang, Li; Zhang, Heng; Dong, Yuhui; Gong, Yong; Zhang, Linbo; Wang, Jian

    2014-09-01

    RsmI and RsmH are AdoMet-dependent methyltransferases that are responsible for the 2'-O-methylation and N(4)-methylation of C1402 of Escherichia coli 16S rRNA, respectively. Modification of this site has been found to play a role in fine-tuning the shape and function of the P-site to increase the decoding fidelity. It is interesting to study the mechanism by which C1402 can be methylated by both RsmI and RsmH. The crystal structure of RsmH in complex with AdoMet and cytidine has recently been determined and provided some implications for N(4)-methylation of this site. Here, the purification and crystallization of RsmI as well as its preliminary crystallographic analysis are reported. Co-crystallization of RsmI with AdoMet was carried out by the sitting-drop vapour-diffusion method and X-ray diffraction data were collected to 2.60 Å resolution on beamline 1W2B at BSRF. The crystal contained three molecules per asymmetric unit and belonged to space group C2, with unit-cell parameters a = 121.9, b = 152.5, c = 54.2 Å, β = 93.4°. PMID:25195904

  8. 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.

  9. 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.

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

    PubMed Central

    Chirikjian, Gregory S.

    2011-01-01

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

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

    PubMed

    Bates, Carolina Figueras

    2015-02-01

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

  12. 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

    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.

  13. 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, β = 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, β = 100.9°, and are suitable for data collection.

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

    ERIC Educational Resources Information Center

    Attard, Alfred E.; Lee, Henry C.

    1979-01-01

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

  15. Determining Grain-scale Vorticity Axes from Crystallographic Orientation Data

    NASA Astrophysics Data System (ADS)

    Michels, Z. D.; Kruckenberg, S. C.; Davis, J. R.; Tikoff, B.

    2015-12-01

    Aggregates deformed by crystal plastic mechanisms often contain grains that exhibit crystallographic distortion (e.g., kinking, undulose extinction, subgrain development). In such grains, crystallographic orientations are typically dispersed along small circles on lower hemisphere equal-area plots. Thus, we consider that an intragranular dispersion axis represents a grain-scale axis of material rotation, and its position coincides with that of a highly localized vorticity axis. We present a new method for determining the position of a grain-scale vorticity axis from intragranular crystallographic orientation data. This method leverages a method of rotational statistics known as principal geodesic analysis to identify a single best-fit rotational axis that matches the rotational dispersion of crystallographic orientations in a deformed grain. We further demonstrate that populations of such grain-scale vorticity axes can be used to infer a preferred vorticity axis for volumes of deformed aggregates. As an example of this type of application, we calculate intragranular vorticity axes from a sample-scale selection of grains (i.e., all the grains mapped in an EBSD orientation map) and use kernel density estimation to identify a preferred, sample-scale vorticity axis. The results of our bulk analysis match the vorticity axis inferred in previous studies of rocks deformed in the same shear zones.

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

    PubMed

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

    2015-07-01

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

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

    PubMed

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

    2015-07-01

    In this article, after a brief introduction to the principles behind atom probe crystallography, we introduce methods for unambiguously determining the presence of crystal planes within atom probe datasets, as well as their characteristics: location; orientation and interplanar spacing. These methods, which we refer to as plane orientation extraction (POE) and local crystallography mapping (LCM) make use of real-space data and allow for systematic analyses. We present here application of POE and LCM to datasets of pure Al, industrial aluminium alloys and doped-silicon. Data was collected both in DC voltage mode and laser-assisted mode (in the latter of which extracting crystallographic information is known to be more difficult due to distortions). The nature of the atomic planes in both datasets was extracted and analysed. PMID:25747179

  18. Recovery of crystallographic texture in remineralized dental enamel.

    PubMed

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

    2014-01-01

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

  19. Recovery of Crystallographic Texture in Remineralized Dental Enamel

    PubMed Central

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

    2014-01-01

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

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

    SciTech Connect

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

    2014-07-10

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

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

    PubMed

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

    2010-01-01

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

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

    PubMed Central

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

    2013-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Bora, M. N.; Kalita, Mahendra

    2010-06-01

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

  5. On the space group of garronite. [61. 10. Bp. 3; 61. 10. Bp. 6; 07. 85. Yy; 61. 66. Va. 5; 61. 66. Rm. 1

    SciTech Connect

    Artioli, G.; Marchi, M. )

    1999-09-01

    The crystal structure of the natural zeolite garronite from Goble, Oregon has been refined using high resolution synchrotron X-ray powder diffraction data. Garronite has the same tetrahedral aluminosilicate framework as gismondine [GIS], and earlier structural models indicated a strong tetragonal pseudosymmetry. Proposed models in the literature were based on the I[bar 4]m2 and I4[sub 1]/a space groups, on account of symmetry lowering from the topological I4[sub 1]/amd space due to partial cation/water molecule order in the zeolitic cavities. Test structure analysis has been performed in all possible space subgroups including monoclinic space groups, and the refinement has been successfully carried out in space group I2/a (C2/c). The resulting monoclinic structure model is to be preferred over the tetragonal ones on the basis of: (1) lower agreement indices of the refinement; (2) a chemically sound framework geometry; and (3) a more satisfactory interpretation of the Ca atoms coordination in the extraframework cages. [copyright] [ital 1999 International Centre for Diffraction Data.

  6. 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...

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

    ERIC Educational Resources Information Center

    Hurtig, Janise

    2016-01-01

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

  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, 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...

  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, 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 Parks, Forests, and Public Property NATIONAL ARCHIVES AND RECORDS ADMINISTRATION NARA FACILITIES USE...

  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, 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 Parks, Forests, and Public Property NATIONAL ARCHIVES AND RECORDS ADMINISTRATION NARA FACILITIES USE...

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

    SciTech Connect

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

    2014-11-15

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

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

    DOE PAGES

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

    2014-11-17

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

  13. Electrochemical and Crystallographic Aspects of Lead Granular Growth

    NASA Astrophysics Data System (ADS)

    Nikolić, Nebojša D.; Ivanović, Evica R.; Branković, Goran; Lačnjevac, Uroš Č.; Stevanović, Sanja I.; Stevanović, Jasmina S.; Pavlović, Miomir G.

    2015-08-01

    Lead granules synthesized by the potentiostatic regime of electrolysis were characterized by the scanning electron microscopy technique. Effect of the different parameters of electrolysis, such as solution composition, overpotential of electrodeposition, and quantity of the electricity, on lead granular growth has been systematically investigated. Aside from the electrochemical aspects of lead granular growth, crystallographic aspects of the obtained granules were also analyzed. In the dependence of the electrodeposition conditions, granules of various shapes were obtained. The granules, such as octahedrons and hexagons, as well as many various types of twinned particles: single-twinned, multiply-twinned, lamellar-twinned, and many other complicated shapes denoted as polyparticles, were synthesized through regulation of the parameters of electrolysis. Increasing both the concentration of Pb2+ ions and overpotential of the electrodeposition favored the formation of more complicated forms. Formation of granules of specified crystallographic characteristics was also correlated with the basic principle of metal electrocrystallization.

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

    SciTech Connect

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

    2014-03-01

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

  15. 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.

  16. 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.

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

    SciTech Connect

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

    2014-11-17

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

  18. A crystallographic perspective on sharing data and knowledge.

    PubMed

    Bruno, Ian J; Groom, Colin R

    2014-10-01

    The crystallographic community is in many ways an exemplar of the benefits and practices of sharing data. Since the inception of the technique, virtually every published crystal structure has been made available to others. This has been achieved through the establishment of several specialist data centres, including the Cambridge Crystallographic Data Centre, which produces the Cambridge Structural Database. Containing curated structures of small organic molecules, some containing a metal, the database has been produced for almost 50 years. This has required the development of complex informatics tools and an environment allowing expert human curation. As importantly, a financial model has evolved which has, to date, ensured the sustainability of the resource. However, the opportunities afforded by technological changes and changing attitudes to sharing data make it an opportune moment to review current practices.

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

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

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

  20. 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.

  1. On crystallographic orientation in crystal core optical fibers

    NASA Astrophysics Data System (ADS)

    McMillen, C.; Hawkins, T.; Foy, P.; Mulwee, D.; Kolis, J.; Stolen, R.; Rice, R.; Ballato, J.; CenterOptical Materials Science; Engineering Technologies (Comset)

    2010-07-01

    Recently developed glass-clad semiconductor core optical fibers offer potential advantages over present optical fiber materials, including greatly enhanced Raman cross-sections and extended infrared transparency. While fibers have been fabricated that exhibit a high degree of crystallinity there has not been any in-depth analysis of the nature of the crystallographic orientation of the core material relative to the fiber axes. This crystallographic analysis is of important scientific and technological value since optical fiber fabrication is a highly non-equilibrium process; consequently, achieving high degrees of crystallinity is counter-intuitive. In this work, the crystallographic orientation of germanium core optical fibers was analyzed using single crystal X-ray diffraction and electron backscatter diffraction techniques. Over nearly a 100 mm length of fiber the Ge cores were found to be polycrystalline with the <1 0 0> and <1 1 0> orientations dominant implying a dendritic growth mechanism. Single crystal regions were observed routinely in lengths greater than 8 mm with the longest being about 15 mm.

  2. Crystallographic variant selection of martensite during fatigue deformation

    NASA Astrophysics Data System (ADS)

    Das, Arpan

    2015-03-01

    Metastable austenitic stainless steels are prone to form deformation-induced martensite under the influence of externally applied stress. Crystallographic variant selection during martensitic transformation of metastable austenite has been investigated thoroughly with respect to the interaction between the applied uniaxial cyclic stress and the resulting accumulated plastic strain during cyclic plastic deformation. The orientation of all the Kurdjomov-Sachs (K-S) variants has been evaluated extensively and compared with the measured orientation of martensite with their corresponding interaction energies by applying the elegant transformation texture model recently developed by Kundu and Bhadeshia. Encouraging correlation between model prediction and experimental data generation for martensite pole figures at many deformed austenite grains has been observed. It has been found that both the applied uniaxial cyclic stress and the accumulated plastic strain are having strong influence on crystallographic variant selection during cyclic plastic deformation. Patel and Cohen's classical theory can be utilized to predict the crystallographic variant selection, if it is correctly used along with the phenomenological theory of martensite crystallography.

  3. 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.

  4. 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

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

    NASA Astrophysics Data System (ADS)

    Cerba Diaconescu, Oxana; Schlomiuk, Dana; Vulpe, Nicolae

    In this article, we consider the class QSL4{u +vc+w^c, ∞ } of all real quadratic differential systems (dx)/(dt) = p(x, y), (dy)/(dt) = q(x, y) with gcd(p, q) = 1, having invariant lines of total multiplicity four and two complex and one real infinite singularities. We first construct compactified canonical forms for the class QSL4{u +vc+w^c, ∞ } so as to include limit points in the 12-dimensional parameter space of this class. We next construct the bifurcation diagrams for these compactified canonical forms. These diagrams contain many repetitions of phase portraits and we show that these are due to many symmetries under the group action. To retain the essence of the dynamics we finally construct the quotient spaces under the action of the group G = Aff(2, ℝ) × ℝ* of affine transformations and time homotheties and we place the phase portraits in these quotient spaces. The final diagrams retain only the necessary information to capture the dynamics under the motion in the parameter space as well as under this group action. We also present here necessary and sufficient conditions for an affine line to be invariant of multiplicity k for a quadratic system.

  6. Testing the Efficacy of OurSpace, a Brief, Group Dynamics-Based Physical Activity Intervention: A Randomized Controlled Trial

    PubMed Central

    Chalin, Patrice; Thompson, Nicholas

    2016-01-01

    Background Emerging technologies (ie, mobile phones, Internet) may be effective tools for promoting physical activity (PA). However, few interventions have provided effective means to enhance social support through these platforms. Face-to-face programs that use group dynamics-based principles of behavior change have been shown to be highly effective in enhancing social support through promoting group cohesion and PA, but to date, no studies have examined their effects in Web-based programs. Objective The aim was to explore proof of concept and test the efficacy of a brief, online group dynamics-based intervention on PA in a controlled experiment. We expected that the impact of the intervention on PA would be moderated by perceptions of cohesion and the partner’s degree of presence in the online media. Methods Participants (n=135) were randomized into same-sex dyads and randomly assigned to one of four experimental conditions: standard social support (standard), group dynamics-based–high presence, group dynamics-based–low presence, or individual control. Participants performed two sets of planking exercises (pre-post). Between sets, participants in partnered conditions interacted with a virtual partner using either a standard social support app or a group dynamics-based app (group dynamics-based–low presence and group dynamics-based–high presence), the latter of which they participated in a series of online team-building exercises. Individual participants were given an equivalent rest period between sets. To increase presence during the second set, participants in the group dynamics-based–high presence group saw a live video stream of their partner exercising. Perceptions of cohesion were measured using a modified PA Group Environment Questionnaire. Physical activity was calculated as the time persisted during set 2 after controlling for persistence in set 1. Results Perceptions of cohesion were higher in the group dynamics-based–low presence (overall

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

    PubMed

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

    2011-06-01

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

  8. 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.

  9. 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…

  10. Disentangling crystallographic inequivalence and crystallographic forms of L-arginine by one- and two-dimensional solid-state NMR spectroscopy.

    PubMed

    Herbert-Pucheta, Jose-Enrique; Colaux, Henri; Bodenhausen, Geoffrey; Tekely, Piotr

    2011-12-29

    Overlapping (13)C or (15)N solid-state NMR spectra from crystallographically different forms of L-arginine hydrochloride can be separated by exploiting differential proton T(1) relaxation in conjunction with cross-polarization. Dipolar (13)C-(13)C and (15)N-(15)N two-dimensional correlation experiments reveal resonances belonging to crystallographically and magnetically inequivalent molecules.

  11. The Space Density of Primordial Gas Clouds near Galaxies and Groups and their Relation to Galactic High-Velocity Clouds.

    PubMed

    Zwaan; Briggs

    2000-02-20

    The Arecibo H i Strip Survey probed the halos of approximately 300 cataloged galaxies and the environments of approximately 14 groups with sensitivity to neutral hydrogen masses >/=107 M middle dot in circle. The survey detected no objects with properties resembling the high-velocity clouds (HVCs) associated with the Milky Way or Local Group. If the HVCs were typically MHi=107.5 M middle dot in circle objects distributed throughout groups and galaxy halos at distances of approximately 1 Mpc, the survey should have made approximately 70 HVC detections in groups and approximately 250 detections around galaxies. The null detection implies that HVCs are deployed at typical distances of group barycenters. If the clouds are in virial equilibrium, their average dark matter fraction must be 98% or higher.

  12. 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

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

    PubMed Central

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

    2013-01-01

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

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

    PubMed Central

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

    2013-01-01

    Geobacillus stearothermophilus T-6 is a Gram-positive thermophilic soil bacterium that contains a multi-enzyme system for the utilization of plant cell-wall polysaccharides, including xylan, arabinan and galactan. The bacterium uses a number of endo-acting extracellular enzymes that break down the high-molecular-weight polysaccharides into decorated oligosaccharides. These oligosaccharides enter the cell and are further hydrolyzed into sugar monomers by a set of intracellular glycoside hydrolases. One of these intracellular degrading enzymes is GanB, a glycoside hydrolase family 42 β-galactosidase capable of hydrolyzing short β-1,4-galactosaccharides to galactose. GanB and related enzymes therefore play an important part in the hemicellulolytic utilization system of many microorganisms which use plant biomass for growth. The interest in the biochemical characterization and structural analysis of these enzymes stems from their potential biotechnological applications. GanB from G. stearothermophilus T-6 has recently been cloned, overexpressed, purified, biochemically characterized and crystallized in our laboratory as part of its complete structure–function study. The best crystals obtained for this enzyme belong to the primitive orthorhombic space group P212121, with average crystallographic unit-cell parameters of a = 71.84, b = 181.35, c = 196.57 Å. Full diffraction data sets to 2.45 and 2.50 Å resolution have been collected for both the wild-type enzyme and its E323A nucleophile catalytic mutant, respectively, as measured from flash-cooled crystals at 100 K using synchrotron radiation. These data are currently being used for the full three-dimensional crystal structure determination of GanB. PMID:24100561

  15. 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.

  16. 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.

  17. 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.

  18. Exploring the role of vision in social foraging: what happens to group size, vigilance, spacing, aggression and habitat use in birds and mammals that forage at night?

    PubMed

    Beauchamp, Guy

    2007-08-01

    I examined the role of vision in social foraging by contrasting group size, vigilance, spacing, aggression and habitat use between day and night in many species of birds and mammals. The literature review revealed that the rate of predation/disturbance was often reduced at night while food was considered more available. Social foraging at night was prevalent in many species suggesting that low light levels at night are not sufficient to prevent the formation and cohesion of animal groups. Group sizes were similar or larger at night than during the day in more than half the bird populations and in the majority of mammal populations. Factors such as calls, feeding noises or smells may contribute to the formation and cohesion of groups at night. Larger numbers of foragers at night may also facilitate the aggregation of more foragers. Vigilance levels were usually lower at night perhaps as a response to the lower predation risk or to the decreased value of scanning for predators that are difficult to locate. Low light levels may also make visual cues that promote aggression less conspicuous, which may be a factor in the lower levels of aggression documented at night. Spacing varied as a function of time of day in response to changes in foraging mode or food availability. Habitats that are avoided during the day were often used at night. Foraging at night presents birds and mammals with a new set of constraints that influence group size, time budgeting and habitat use.

  19. 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.

  20. Preliminary crystallographic studies of BRCA1 BRCT–ABRAXAS complex

    PubMed Central

    Badgujar, Dilip C.; Sawant, Ulka; Vikrant; Yadav, Lumbini; Hosur, M. V.; Varma, Ashok K.

    2013-01-01

    The BRCA1 holoenzyme complex plays an important role in DNA damage repair. ABRAXAS is a newly discovered component of this complex and its C-terminal region directly binds to the BRCA1 BRCT domain. Single crystals of the BRCA1 BRCT–ABRAXAS complex grown by co-crystallization belonged to space group P41212, with unit-cell parameters a = b = 187.18, c = 85.31 Å. Diffraction data were collected on the BM-14 beamline at the ESRF. Molecular-replacement calculations using Phaser led to three molecules in the asymmetric unit and a high solvent content of 76%. PMID:24316840

  1. 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.

  2. Crystallographic phase retrieval through image processing under constraints

    NASA Astrophysics Data System (ADS)

    Zhang, Kam Y.

    1993-11-01

    The crystallographic image processing techniques of Sayre's equation, molecular averaging, solvent flattening and histogram matching are combined in an integrated procedure for macromolecular phase retrieval. It employs the constraints of the local shape of electron density, equal molecules, solvent flatness and correct electron density distribution. These constraints on electron density image are satisfied simultaneously by solving a system of non- linear equations using fast Fourier transform. The electron density image is further filtered under the constraint of observed diffraction amplitudes. The effect of each constraint on phase retrieval is examined. The constraints are found to work synergistically in phase retrieval. Test results on 2Zn insulin are presented.

  3. Crystallographic investigation of grain selection during initial solidification

    NASA Astrophysics Data System (ADS)

    Esaka, H.; Kataoka, Y.; Shinozuka, K.

    2016-03-01

    Normally, macroscopic solidified structure consists of chill, columnar and equiaxed zones. In a chill zone, many fine grains nucleate on the mold surface and grow their own preferred growth direction. Only a few of them continue to grow because of grain selection. In order to understand the grain selection process, crystallographic investigation has been carried out in the zone of initial solidification in this study. 10 g of Al-6 wt%Si alloy was melted at 850 °C and poured on the thick copper plate. Longitudinal cross section of the solidified shell was observed by a SEM and analyzed by EBSD. The result of EBSD mapping reveals that crystallographic orientation was random in the range of initial solidification. Further, some grains are elongated along their <100> direction. Columnar grains, whose growth directions are almost parallel to the heat flow direction, develop via grain selection. Here, a dendrite whose growth direction is close to the heat flow direction overgrows the other dendrite whose growth direction is far from the heat flow direction. However, sometimes we observed that dendrite, whose zenith angle is large, overgrew the other dendrite. It can be deduced that the time of nucleation on the mold surface is not constant.

  4. Crystallographic Study of the LUMI Intermediate of Squid Rhodopsin.

    PubMed

    Murakami, Midori; Kouyama, Tsutomu

    2015-01-01

    Upon absorption of light, the retinal chromophore in rhodopsin isomerizes from the 11-cis to the trans configuration, initiating a photoreaction cycle. The primary photoreaction state, bathorhodopsin (BATHO), relaxes thermally through lumirhodopsin (LUMI) into a photoactive state, metarhodopsin (META), which stimulates the conjugated G-protein. Previous crystallographic studies of squid and bovine rhodopsins have shown that the structural change in the primary photoreaction of squid rhodopsin is considerably different from that observed in bovine rhodopsin. It would be expected that there is a fundamental difference in the subsequent thermal relaxation process between vertebrate and invertebrate rhodopsins. In this work, we performed crystallographic analyses of the LUMI state of squid rhodopsin using the P62 crystal. When the crystal was illuminated at 100 K with blue light, a half fraction of the protein was converted into BATHO. This reaction state relaxed into LUMI when the illuminated crystal was warmed in the dark to 170 K. It was found that, whereas trans retinal is largely twisted in BATHO, it takes on a more planar configuration in LUMI. This relaxation of retinal is accompanied by reorientation of the Schiff base NH bond, the hydrogen-bonding partner of which is switched to Asn185 in LUMI. Unlike bovine rhodopsin, the BATHO-to-LUMI transition in squid rhodopsin was accompanied by no significant change in the position/orientation of the beta-ionone ring of retinal.

  5. Crystallographic variant selection of martensite at high stress/strain

    NASA Astrophysics Data System (ADS)

    Das, Arpan

    2015-07-01

    The phenomenological theory of martensitic transformation is well understood that the displacive phase transformations are mainly influenced by the externally applied stress. Martensitic transformation occurs with 24 possible Kurdjomov-Sachs (K-S) variants, where each variant shows a distinct lattice orientation. The elegant transformation texture model of Kundu and Bhadeshia for crystallographic variant selection of martensite in metastable austenite at various stress/strain levels has been assessed in this present research. The corresponding interaction energies have also been evaluated. Encouraging correlation between model prediction and experimental data generation for martensite pole figures at many deformed austenite grains has been observed at different stress/strain levels. It has been investigated that the mechanical driving force alone is able to explain the observed martensite microtextures at all stress/strain levels under uniaxial tensile deformation of metastable austenite under low temperature at a slow strain rate. The present investigation also proves that the Patel and Cohen's classical theory can be utilized to predict the crystallographic variant selection, if it is correctly used along with the phenomenological theory of martensite crystallography.

  6. 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.

  7. 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.

  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 β{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. Crystallization and preliminary X-ray crystallographic study of [NiFe]-hydrogenase maturation factor HypE from Thermococcus kodakaraensis KOD1

    SciTech Connect

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

    2007-09-01

    The [NiFe]-hydrogenase maturation protein HypE was purified and crystallized. Crystals of HypE suitable for data collection diffracted to 1.55 Å resolution. The hydrogenase maturation protein HypE is involved in the biosynthesis of the CN ligands of the active-site iron of [NiFe] hydrogenases using carbamoylphosphate as a substrate. Here, the crystallization and preliminary crystallographic analysis of HypE from Thermococcus kodakaraensis KOD1 are reported. Crystals of HypE (338 amino acids, 35.9 kDa) have been obtained by the sitting-drop vapour-diffusion method using 2-methyl-2,4-pentanediol (MPD) as a precipitant. The crystals belong to space group P2{sub 1}2{sub 1}2, with unit-cell parameters a = 88.3, b = 45.8, c = 75.1 Å. There is one HypE molecule in the asymmetric unit. A complete native X-ray diffraction data set was collected to a maximum resolution of 1.55 Å at 100 K.

  10. Expression, purification, crystallization and preliminary crystallographic analysis of MxiH, a subunit of the Shigella flexneri type III secretion system needle

    PubMed Central

    Deane, Janet E.; Cordes, Frank S.; Roversi, Pietro; Johnson, Steven; Kenjale, Roma; Picking, William D.; Picking, Wendy L.; Lea, Susan M.; Blocker, Ariel

    2006-01-01

    A monodisperse truncation mutant of MxiH, the subunit of the needle from the Shigella flexneri type III secretion system (TTSS), has been overexpressed and purified. Crystals were grown of native and selenomethionine-labelled MxiHCΔ5 and diffraction data were collected to 1.9 Å resolution. The crystals belong to space group C2, with unit-cell parameters a = 183.4, b = 28.1, c = 27.8 Å, β = 96.5°. An anomalous difference Patterson map calculated with the data from the SeMet-labelled crystals revealed a single peak on the Harker section v = 0. Inspection of a uranyl derivative also revealed one peak in the isomorphous difference Patterson map on the Harker section v = 0. Analysis of the self-rotation function indicates the presence of a twofold non-crystallographic symmetry axis approximately along a. The calculated Matthews coefficient is 1.9 Å3 Da−1 for two molecules per asymmetric unit, corresponding to a solvent content of 33%. PMID:16511329

  11. Expression, crystallization and preliminary X-ray crystallographic analysis of XometC, a cystathionine γ-lyase-like protein from Xanthomonas oryzae pv. oryzae

    SciTech Connect

    Ngo, Phuong-Thuy Ho; Kim, Jin-Kwang; Kim, Hyesoon; Jung, Junho; Ahn, Yeh-Jin; Kim, Jeong-Gu; Lee, Byoung-Moo; Kang, Hee-Wan; Kang, Lin-Woo

    2008-08-01

    XometC, a cystathionine γ-lyase-like protein from X. oryzae pv. oryzae and an antibacterial drug-target protein against bacterial blight, was cloned, purified and crystallized. Preliminary X-ray crystallographic analysis of XometC crystals was carried out. Xanthomonas oryzae pv. oryzae (Xoo) causes bacterial blight of rice (Oryza sativa L.), one of the most devastating diseases of rice in most rice-growing countries. XometC, a cystathionine γ-lyase (CGL) like protein that is an antibacterial drug-target protein against Xoo, was cloned, expressed, purified and crystallized. CGL catalyzes the second step in the reverse-transsulfuration pathway, which is essential for the metabolic interconversion of the sulfur-containing amino acids cysteine and methionine. Crystals of two different shapes, plate-shaped and pyramid-shaped, diffracted to 2.9 and 3.2 Å resolution and belonged to the primitive orthogonal space group P2{sub 1}2{sub 1}2{sub 1} and the tetragonal space group P4{sub 1} (or P4{sub 3}), with unit-cell parameters a = 73.0, b = 144.9, c = 152.3 Å and a = b = 78.2, c = 300.7 Å, respectively. For the P2{sub 1}2{sub 1}2{sub 1} crystals, three or four monomers exist in the asymmetric unit with a corresponding V{sub M} of 3.02 or 2.26 Å{sup 3} Da{sup −1} and a solvent content of 59.3 or 45.7%. For the P4{sub 1} (or P4{sub 3}) crystals, four or five monomers exist in the asymmetric unit with a corresponding V{sub M} of 2.59 or 2.09 Å{sup 3} Da{sup −1} and a solvent content of 52.5 or 40.6%.

  12. Expression, purification, crystallization and preliminary X-ray crystallographic studies of the trehalulose synthase MutB from Pseudomonas mesoacidophila MX-45

    SciTech Connect

    Ravaud, Stéphanie; Watzlawick, Hildegard; Haser, Richard; Mattes, Ralf; Aghajari, Nushin

    2005-01-01

    The trehalulose synthase MutB from P. mesoacidophila MX-45 has been crystallized in two different crystal forms and diffraction data have been collected to 1.6 and 1.8 Å, respectively. The trehalulose synthase (MutB) from Pseudomonas mesoacidophila MX-45, belonging to glycoside hydrolase family 13, catalyses the isomerization of sucrose to trehalulose (α-d-glucosylpyranosyl-1,1-d-fructofuranose) and isomaltulose (α-d-glucosylpyranosyl-1,6-d-fructofuranose) as main products and glucose and fructose in residual amounts from the hydrolytic reaction. To date, a three-dimensional structure of a sucrose isomerase that produces mainly trehalulose, as is the case for MutB, has been lacking. Crystallographic studies of this 64 kDa enzyme have therefore been initiated in order to contribute to the understanding of the molecular basis of sucrose decomposition, isomerization and of the selectivity of this enzyme that leads to the formation of different products. The MutB protein has been overexpressed, purified and crystallized using the hanging-drop vapour-diffusion method. Two different crystal forms have been obtained: one diffracts X-rays to 1.6 Å resolution using synchrotron radiation and belongs to space group P1, with unit-cell parameters a = 63.8, b = 72.0, c = 82.2 Å, α = 67.5, β = 73.1, γ = 70.8°, while the other form diffracts to 1.8 Å resolution using synchrotron radiation and belongs to space group P2{sub 1}, with unit-cell parameters a = 63.7, b = 85.9, c = 119.7 Å, β = 97.7°. A molecular-replacement solution has been found using the structure of the isomaltulose synthase (PalI) from Klebsiella sp. LX3 as a search model.

  13. Expression, purification, crystallization and preliminary crystallographic analysis of BipD, a component of the Burkholderia pseudomallei type III secretion system

    PubMed Central

    Roversi, Pietro; Johnson, Steven; Field, Terry; Deane, Janet E.; Galyov, Edouard E.; Lea, Susan M.

    2006-01-01

    A construct consisting of residues 10–310 of BipD, a component of the Burkholderia pseudomallei type III secretion system (T3SS), has been overexpressed as a GST fusion, cleaved from the GST tag and purified. Crystals were grown of native and selenomethionine-labelled BipD. The crystals grow in two different polymorphs from the same condition. The first polymorph belongs to space group C222, with unit-cell parameters a = 103.98, b = 122.79, c = 49.17 Å, a calculated Matthews coefficient of 2.4 Å3 Da−1 (47% solvent content) and one molecule per asymmetric unit. The second polymorph belongs to space group P21212, with unit-cell parameters a = 136.47, b = 89.84, c = 50.15 Å, and a calculated Matthews coefficient of 2.3 Å3 Da−1 (45% solvent content) for two molecules per asymmetric unit (analysis of the self-rotation function indicates the presence of a weak twofold non-crystallographic symmetry axis in this P21212 form). The native crystals of both forms give diffraction data to 2.7 Å resolution, while the SeMet-labelled P21212 crystals diffract to 3.3 Å resolution. A K2PtCl4 derivative of the P21212 form was also obtained and data were collected to 2.7 Å with radiation of wavelength λ = 0.933 Å. The Pt-derivative anomalous difference Patterson map revealed two self-peaks on the Harker sections. PMID:16946464

  14. Family of measures on a space of curves that are quasi-invariant with respect to some action of diffeomorphisms group

    NASA Astrophysics Data System (ADS)

    Romanov, Evgenii Dmitrievich

    2016-08-01

    A family of quasi-invariant measures on the special functional space of curves in a finite-dimensional Euclidean space with respect to the action of diffeomorphisms is constructed. The main result is an explicit expression for the Radon-Nikodym derivative of the transformed measure relative to the original one. The stochastic Ito integral allows to express the result in an invariant form for a wider class of diffeomorphisms. These measures can be used to obtain irreducible unitary representations of the diffeomorphisms group which will be studied in future research. A geometric interpretation of the action considered together with a generalization to the multidimensional case makes such representations applicable to problems of quantum mechanics.

  15. Direct solution of renormalization group equations of QCD in x-space: NLO implementations at leading twist

    NASA Astrophysics Data System (ADS)

    Cafarella, Alessandro; Corianò, Claudio

    2004-07-01

    We illustrate the implementation of a method based on the use of recursion relations in (Bjorken) x-space for the solution of the evolution equations of QCD for all the leading twist distributions. The algorithm has the advantage of being very fast. The implementation that we release is written in C and is performed to next-to-leading order in αs. Program summaryTitle of program:evolution.c Catalogue identifier: ADUB Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUB Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer: Athlon 1800 plus Operating system under which the program has been tested: Linux Programming language used: C Peripherals used: Laser printer No. of bytes in distributed program, including test data, etc.: 4559 No. of lines in distributed program, including test data, etc.: 1048 Distribution format: gzip file Nature of physical problem: The program provided here solves the DGLAP evolution equations to next-to-leading order αs, for unpolarized, longitudinally polarized and transversely polarized parton distributions. Method of solution: We use a recursive method based on an expansion of the solution in powers of log( αs( Q)/ αs( Q0)). Typical running time: About 1 minute and 30 seconds for the unpolarized and longitudinally polarized cases and 1 minute for the transversely polarized case.

  16. 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.

  17. Human 17β-hydroxysteroid dehydrogenase-ligand complexes: crystals of different space groups with various cations and combined seeding and co-crystallization

    NASA Astrophysics Data System (ADS)

    Zhu, D.-W.; Han, Q.; Qiu, W.; Campbell, R. L.; Xie, B.-X.; Azzi, A.; Lin, S.-X.

    1999-01-01

    Human estrogenic 17β-hydroxysteroid dehydrogenase (17β-HSD1) is responsible for the synthesis of active estrogens that stimulate the proliferation of breast cancer cells. The enzyme has been crystallized using a Mg 2+/PEG (3500)/β-octyl glucoside system [Zhu et al., J. Mol. Biol. 234 (1993) 242]. The space group of these crystals is C2. Here we report that cations can affect 17β-HSD1 crystallization significantly. In the presence of Mn 2+ instead of Mg 2+, crystals have been obtained in the same space group with similar unit cell dimensions. In the presence of Li + and Na + instead of Mg 2+, the space group has been changed to P2 12 12 1. A whole data set for a crystal of 17ß-HSD1 complex with progesterone grown in the presence of Li + has been collected to 1.95 Å resolution with a synchrotron source. The cell dimensions are a=41.91 Å, b=108.21 Å, c=117.00 Å. The structure has been preliminarily determined by molecular replacement, yielding important information on crystal packing in the presence of different cations. In order to further understand the structure-function relationship of 17β-HSD1, enzyme complexes with several ligands have been crystallized. As the steroids have very low aqueous solubility, we used a combined method of seeding and co-crystallization to obtain crystals of 17β-HSD1 complexed with various ligands. This method provides ideal conditions for growing complex crystals, with ligands such as 20α-hydroxysteroid progesterone, testosterone and 17β-methyl-estradiol-NADP +. Several complex structures have been determined with reliable electronic density of the bound ligands.

  18. Ongoing Analyses of Rocket Based Combined Cycle Engines by the Applied Fluid Dynamics Analysis Group at Marshall Space Flight Center

    NASA Technical Reports Server (NTRS)

    Ruf, Joseph H.; Holt, James B.; Canabal, Francisco

    2001-01-01

    This paper presents the status of analyses on three Rocket Based Combined Cycle (RBCC) configurations underway in the Applied Fluid Dynamics Analysis Group (TD64). TD64 is performing computational fluid dynamics (CFD) analysis on a Penn State RBCC test rig, the proposed Draco axisymmetric RBCC engine and the Trailblazer engine. The intent of the analysis on the Penn State test rig is to benchmark the Finite Difference Navier Stokes (FDNS) code for ejector mode fluid dynamics. The Draco analysis was a trade study to determine the ejector mode performance as a function of three engine design variables. The Trailblazer analysis is to evaluate the nozzle performance in scramjet mode. Results to date of each analysis are presented.

  19. A 3D balanced-SSFP Dixon technique with group-encoded k-space segmentation for breath-held non-contrast-enhanced MR angiography.

    PubMed

    Saranathan, Manojkumar; Bayram, Ersin; Worters, Pauline W; Glockner, James F

    2012-02-01

    A three-dimensional balanced steady-state free precession (b-SSFP)-Dixon technique with a novel group-encoded k-space segmentation scheme called GUINNESS (Group-encoded Ungated Inversion Nulling for Non-contrast Enhancement in the Steady State) was developed. GUINNESS was evaluated for breath-held non-contrast-enhanced MR angiography of the renal arteries on 18 subjects (6 healthy volunteers, 12 patients) at 3.0 T. The method provided high signal-to-noise and contrast renal angiograms with homogeneous fat and background suppression in short breath-holds on the order of 20 s with high spatial resolution and coverage. GUINNESS has potential as a short breath-hold alternative to conventional respiratory-gated methods, which are often suboptimal in pediatric subjects and patients with significant diaphragmatic drift/sleep apnea.

  20. Crystallographic texture in cubic boron nitride thin films

    SciTech Connect

    Medlin, D.L.; Friedmann, T.A.; Mirkarimi, P.B.; Cardinale, G.F.; McCarty, K.F.

    1996-04-01

    We examine the crystallographic texture exhibited by cubic boron nitride (cBN) in thin films grown by ion-assisted deposition. Our analysis indicates that the cBN is preferentially oriented such that individual crystallites have at least one [111] direction lying in the plane of the film but are otherwise randomly oriented about (1) the substrate normal and (2) the in-plane cBN [111] axis. This preferential orientation is consistent with an alignment between the cBN {l_brace}111{r_brace} planes and the basal planes of the layer of highly oriented graphitic boron nitride that forms in the initial stages of film growth. {copyright}{ital 1996 American Institute of Physics.}

  1. 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

  2. Crystallographic data processing for free-electron laser sources

    PubMed Central

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

    2013-01-01

    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

  3. 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.

  4. 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

  5. Ocean acidification reduces the crystallographic control in juvenile mussel shells.

    PubMed

    Fitzer, Susan C; Cusack, Maggie; Phoenix, Vernon R; Kamenos, Nicholas A

    2014-10-01

    Global climate change threatens the oceans as anthropogenic carbon dioxide causes ocean acidification and reduced carbonate saturation. Future projections indicate under saturation of aragonite, and potentially calcite, in the oceans by 2100. Calcifying organisms are those most at risk from such ocean acidification, as carbonate is vital in the biomineralisation of their calcium carbonate protective shells. This study highlights the importance of multi-generational studies to investigate how marine organisms can potentially adapt to future projected global climate change. Mytilus edulis is an economically important marine calcifier vulnerable to decreasing carbonate saturation as their shells comprise two calcium carbonate polymorphs: aragonite and calcite. M. edulis specimens were cultured under current and projected pCO2 (380, 550, 750 and 1000μatm), following 6months of experimental culture, adults produced second generation juvenile mussels. Juvenile mussel shells were examined for structural and crystallographic orientation of aragonite and calcite. At 1000μatm pCO2, juvenile mussels spawned and grown under this high pCO2 do not produce aragonite which is more vulnerable to carbonate under-saturation than calcite. Calcite and aragonite were produced at 380, 550 and 750μatm pCO2. Electron back scatter diffraction analyses reveal less constraint in crystallographic orientation with increased pCO2. Shell formation is maintained, although the nacre crystals appear corroded and crystals are not so closely layered together. The differences in ultrastructure and crystallography in shells formed by juveniles spawned from adults in high pCO2 conditions may prove instrumental in their ability to survive ocean acidification.

  6. Oriented crystallographic textures of olivine in quenched silicate melt spherules

    NASA Astrophysics Data System (ADS)

    Isobe, H.

    2015-12-01

    Olivine is one of the most common minerals in the planetary materials including solid Earth and chondritic meteorites. Olivine crystals show characteristic textures in chondrules and micrometeorites (MMs) depending on heating and cooling histories, especially in extraordinary quick cooling rates. We have constructed a fine particle free fall apparatus in a high temperature furnace and carried out crystallization experiments of fine particles with quick heating and quenching (Isobe and Gondo, 2013). The falling particles in the furnace can reach 1400 degrees C within 2 seconds, keep above 1400 degrees C more than 1 second, and are quenched within 1 second. Run products from olivine particles show various textures depending on proportions of three kinds of starting materials in the particles. Fayalite particles melt completely and form barred olivine-like spherules with low pyramid structures on the surface. Dendritic olivine crystals with regulated crystallographic orientation are developed in melted particles. Surface texture of melted particles may be affected by the dendritic olivine crystals grown in the spherules. Oriented dendrites of magnetite also occur between olivine crystals. The texture of oriented dendrite of olivine with tiny magnetite is quite similar to natural cosmic spherules (CSs). In the completely melted spherules, barred olivine-like structures can be seen. Due to extraordinary high cooling rate up to 2×10^6 degrees C/hour and degrees of supercooling, olivine bars show chained structure of H-shaped or hourglass shaped units which are distinctive characteristics for quick growth of olivine in quenching. In spite of quite short period of crystal growth processes, chained olivine aligns parallel bars in the almost entire spherule. Nucleation of barred olivine crystals may be initiated at surface of spherules. Starting points of olivine growth can be seen as peaks on surface of the spherules. The crystallographic textures of olivine develop

  7. 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.

  8. On the Hodge-type decomposition and cohomology groups of k-Cauchy-Fueter complexes over domains in the quaternionic space

    NASA Astrophysics Data System (ADS)

    Chang, Der-Chen; Markina, Irina; Wang, Wei

    2016-09-01

    The k-Cauchy-Fueter operator D0(k) on one dimensional quaternionic space H is the Euclidean version of spin k / 2 massless field operator on the Minkowski space in physics. The k-Cauchy-Fueter equation for k ≥ 2 is overdetermined and its compatibility condition is given by the k-Cauchy-Fueter complex. In quaternionic analysis, these complexes play the role of Dolbeault complex in several complex variables. We prove that a natural boundary value problem associated to this complex is regular. Then by using the theory of regular boundary value problems, we show the Hodge-type orthogonal decomposition, and the fact that the non-homogeneous k-Cauchy-Fueter equation D0(k) u = f on a smooth domain Ω in H is solvable if and only if f satisfies the compatibility condition and is orthogonal to the set ℋ(k)1 (Ω) of Hodge-type elements. This set is isomorphic to the first cohomology group of the k-Cauchy-Fueter complex over Ω, which is finite dimensional, while the second cohomology group is always trivial.

  9. Microstructural and crystallographic surface changes after grinding zirconia-based dental ceramics.

    PubMed

    Denry, I L; Holloway, J A

    2006-02-01

    The purpose of this study was to evaluate microstructural and crystallographic phase changes after grinding 3Y-TZP dental ceramics. Ceramic blanks were sintered according to manufacturer's recommendations and divided into four groups: (A) as-sintered control, (B) diamond-ground manually under water, (C) ground and polished, and (D) ground and annealed at 1000 degrees C for 1 h. Bulk specimens were analyzed by X-ray diffraction to characterize the crystalline phases. The microstructure was investigated by SEM. XRD analyses showed that the control group and the group that was ground and annealed contained only tetragonal zirconia. However, after grinding or after grinding followed by polishing, rhombohedral zirconia and strained tetragonal zirconia were present, without any detectable amount of monoclinic zirconia. Annealing led to the disappearance of both residual lattice strain and the rhombohedral phase. The microstructure of the ground and polished specimens was characterized by significant residual surface damage associated with grain pullout to a depth of about 20 microm. This type of damage could have an impact on the long-term fatigue behavior of 3Y-TZP.

  10. Lattice mismatch and crystallographic tilt induced by high-dose ion-implantation into 4H-SiC

    NASA Astrophysics Data System (ADS)

    Sasaki, S.; Suda, J.; Kimoto, T.

    2012-05-01

    Lattice parameters of high-dose ion-implanted 4H-SiC were investigated with reciprocal space mapping (RSM). N, P, Al, or (C+Si) ions were implanted into lightly doped epilayers to form a (330-520) nm-deep box profile with concentrations of 1019-1020atoms/cm3. After activation annealing at 1800 °C, RSM measurements were conducted. The RSM images for (0008) reflection revealed that high-dose ion implantation causes c-lattice expansion in implanted layers, irrespective of ion species. In addition, crystallographic tilt was observed after high-dose ion implantation. The tilt direction is the same for all the samples investigated; the c-axis of the implanted layers is inclined toward the ascending direction of the off-cut. The c-lattice mismatch and the tilt angle increased as the implantation dose increases, indicating that the implantation damage is responsible for the lattice parameter change. From these results and transmission electron microscopy observation, the authors conclude that the c-lattice mismatch and the crystallographic tilt are mainly caused by secondary defects formed after the ion-implantation and activation-annealing process.

  11. 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

  12. 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.

  13. Past and Present Crystallographic Work at the NBS/NIST Reactor

    PubMed Central

    Santoro, A.

    2001-01-01

    Neutron diffraction at NBS/NIST started soon after the NBS reactor became operational in the summer of 1969. Since that time, literally hundreds of crystal structures have been determined and refined using single crystal and powder neutron diffraction data, collected with a variety of instruments. This work has been usually done in collaboration with other NBS/NIST divisions and/or universities and industrial laboratories. In parallel with the technical developments and the experimental work, also theoretical aspects of crystal geometry have been clarified, and significant improvements in the techniques of profile refinements have been made. It is therefore understandable that a comprehensive description of all the crystallographic studies carried out up to the present is impossible under the constraints of space and time imposed by a review of this type, and, in the following sections, we will limit ourselves to give, only a brief account of the topics which, in our opinion, represent the highlights of the work carried out at the reactor. PMID:27500055

  14. Direct determination of crystallographic phases for diffraction data from lipid bilayers. II. Refinement of phospholipid structures.

    PubMed Central

    Dorset, D L

    1991-01-01

    Using a systematic approach for the acceptance of crystallographic phase assignment, based on the evaluation of triplet structure invariants, electron and x-ray diffraction data from phospholipid multilamellar arrays are analyzed by direct methods. After calculation of Fourier maps with a partial set of phased structure factor magnitudes, the structure is refined in real space by flattening of the hydrocarbon region of the bilayer and an optimal solution is sought either by the calculation of [delta rho 4] suggested by Luzzati, where rho is the structure density or by a test of density smoothness [magnitude of delta rho/ delta r magnitude of], where r positions are located along the normal to the lamellar surface. Reanalyses of previously determined structures sometimes lead to new conclusions (e.g., a possible similarity of the electron density profile for DL-DMPE and L-DMPE, and a clear indication of the fatty acid adduct in the mixed L-DPPC/palmitic acid bilayer). Because of presumed secondary scattering perturbations (primarily to the least intense reflections), the refinements of the electron diffraction intensities are less easily evaluated than those carried out with x-ray diffraction data. PMID:1777564

  15. Expression, purification and preliminary crystallographic studies of human ketohexokinase.

    PubMed

    Kozak, M; Hayward, B; Borek, D; Bonthron, D T; Jaskólski, M

    2001-04-01

    Ketohexokinase (KHK; E.C. 2.7.1.3) catalyses the (reversible) phosphorylation of fructose to fructose-1-phosphate. KHK is the first enzyme in a specialized catabolic pathway metabolizing dietary fructose to the glycolytic intermediate glyceraldehyde-3-phosphate. Mutations inactivating KHK underlie the metabolic disorder essential fructosuria. The primary structure of KHK shows no significant homology to other mammalian hexokinases. It is most similar to prokaryotic ribokinases, but catalyses a distinct phosphorylation reaction. Recombinant human KHK has been crystallized in the orthorhombic form (space group P2(1)2(1)2 or P2(1)2(1)2(1)). Single crystals of this polymorph suitable for X-ray diffraction have been obtained by vapour diffusion using 2-propanol and MPD as precipitants (pH 7.5). The crystals have unit-cell parameters a = 93.4, b = 121.5, c = 108.4 A. Diffraction data were collected to 4.3 A resolution. The asymmetric unit contains four protein molecules.

  16. Preliminary crystallographic analysis of avian infectious bronchitis virus main protease

    SciTech Connect

    Li, Jun; Shen, Wei; Liao, Ming; Bartlam, Mark

    2007-01-01

    The avian infectious bronchitis virus main protease has been crystallized; crystals diffract to 2.7 Å resolution. Infectious bronchitis virus (IBV) is the prototype of the genus Coronavirus. It causes a highly contagious disease which affects the respiratory, reproductive, neurological and renal systems of chickens, resulting great economic losses in the poultry industry worldwide. The coronavirus (CoV) main protease (M{sup pro}), which plays a pivotal role in viral gene expression and replication through a highly complex cascade involving the proteolytic processing of replicase polyproteins, is an attractive target for antiviral drug design. In this study, IBV M{sup pro} was overexpressed in Escherichia coli. Crystals suitable for X-ray crystallography have been obtained using microseeding techniques and belong to space group P6{sub 1}22. X-ray diffraction data were collected in-house to 2.7 Å resolution from a single crystal. The unit-cell parameters were a = b = 119.1, c = 270.7 Å, α = β = 90, γ = 120°. Three molecules were predicted to be present in the asymmetric unit from a calculated self-rotation function.

  17. 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.

  18. Structural similarities in tetraaryltins described by virtual non-crystallographic rotations or translations: Kitaigorodskii's morphotropism is revisited.

    PubMed

    Kálmán, Alajos; Fábián, László

    2007-06-01

    Recently Kálmán [(2005), Acta Cryst. B61, 536-547] revealed that semirigid molecules or their patterns held together e.g. by hydrogen bonds may perform non-crystallographic rotations (through 180, 90 degrees etc.) around themselves whenever a substitution, ring enlargement or isomerization destroys the existing close packing, i.e. the novel substituent or the enlarged ring can no longer fit in the hollows formed between the molecules. In other words, the old and new arrangements of such chemically similar molecules can be converted into each other by virtual rotations. However, when a semirigid molecule without substitution, but under the influence of solvents, temperature etc., is fully or partly rearranged in the solid state, the corresponding non-crystallographic rotation (hereinafter ncr) is real and gives rise to polymorphism. Such polymorphs are hallmarked by full or partial isostructurality and show that ncrs always occur together with isostructurality. First Kitaigorodskii [(1961), Organic Chemical Crystallography, New York: Consultants Bureau] reported on the structural similarity of three tetraaryltins, (p-RC(6)H(4))(4)Sn, R = H, CH(3), CH(3)O, which is terminated by the larger C(2)H(5)O group. A revisit to these structures revealed that the tetragonal --> monoclinic conversion termed by Kitaigorodskii as a ;morphotropic step' is also performed by an ncr. Similarly, other tetraaryltins in the literature are related by ncrs or the nc translation of the semirigid tetrahedra, or they remain isostructural. Since one of the definitions of morphotropism, a word of Greek origin, is 'turn of form', the ncrs of semirigid molecules can be denoted--following Kitaigorodskii--by this word, whereas its alternative definition in the morphological crystallography of ;unidirectional changes' [applied by Groth (1870). Ber. Chem. Ges. 3, 449-457] covers the non-crystallographic translations described first in this work.

  19. Crystallographic orientation variation of isothermal pearlite under high magnetic field

    SciTech Connect

    Meng, Lan Zhou, Xiaoling Chen, Jianhao

    2015-07-15

    Crystallographic orientation (CO) variation of magnetic-induced pearlite (MIP) during its microstructure evolution in 19.8 T was investigated by electron back-scatter diffraction (EBSD). It is closely related to the isothermal temperatures (ITs) and the applied magnetic time (MT) during the process of MIP formation. The <100> easy magnetization direction in MIP colonies is strengthened with the MT within the certain transformed fraction of MIP (f{sub MIP}) at the relatively lower IT (983 K) above the eutectoid temperature but below the magnetically shifted upward eutectoid temperature, while this special CO tends to be weakened at a relatively higher IT (995 K). For the same MT, the higher the IT, the relatively larger is the proportion in <100> orientation for MIP colonies at the early growth stage. These results have demonstrated that the change of <100> orientation of MIP is closely related to the growth rate of pearlite ferrite (PF), and strengthened mainly at early transformation stage. When f{sub MIP} reaches some value, the growth rate of MIP at other COs, such as <110>, even at the hard magnetization direction, turns to present speed-up. - Highlights: • HMF can induce pearlite with different fractions above the eutectoid temperature. • CO is closely related to isothermal temperatures and applied magnetic time. • <100> direction is related to the growth rate of PF, and strengthened at early stage. • When f{sub MIP} reaches some value, the growth rate at other COs turns to present speed-up.

  20. Nanocrystalline materials: recent advances in crystallographic characterization techniques.

    PubMed

    Ringe, Emilie

    2014-11-01

    Most properties of nanocrystalline materials are shape-dependent, providing their exquisite tunability in optical, mechanical, electronic and catalytic properties. An example of the former is localized surface plasmon resonance (LSPR), the coherent oscillation of conduction electrons in metals that can be excited by the electric field of light; this resonance frequency is highly dependent on both the size and shape of a nanocrystal. An example of the latter is the marked difference in catalytic activity observed for different Pd nanoparticles. Such examples highlight the importance of particle shape in nanocrystalline materials and their practical applications. However, one may ask 'how are nanoshapes created?', 'how does the shape relate to the atomic packing and crystallography of the material?', 'how can we control and characterize the external shape and crystal structure of such small nanocrystals?'. This feature article aims to give the reader an overview of important techniques, concepts and recent advances related to these questions. Nucleation, growth and how seed crystallography influences the final synthesis product are discussed, followed by shape prediction models based on seed crystallography and thermodynamic or kinetic parameters. The crystallographic implications of epitaxy and orientation in multilayered, core-shell nanoparticles are overviewed, and, finally, the development and implications of novel, spatially resolved analysis tools are discussed.

  1. Improved ligand geometries in crystallographic refinement using AFITT in PHENIX.

    PubMed

    Janowski, Pawel A; Moriarty, Nigel W; Kelley, Brian P; Case, David A; York, Darrin M; Adams, Paul D; Warren, Gregory L

    2016-09-01

    Modern crystal structure refinement programs rely on geometry restraints to overcome the challenge of a low data-to-parameter ratio. While the classical Engh and Huber restraints work well for standard amino-acid residues, the chemical complexity of small-molecule ligands presents a particular challenge. Most current approaches either limit ligand restraints to those that can be readily described in the Crystallographic Information File (CIF) format, thus sacrificing chemical flexibility and energetic accuracy, or they employ protocols that substantially lengthen the refinement time, potentially hindering rapid automated refinement workflows. PHENIX-AFITT refinement uses a full molecular-mechanics force field for user-selected small-molecule ligands during refinement, eliminating the potentially difficult problem of finding or generating high-quality geometry restraints. It is fully integrated with a standard refinement protocol and requires practically no additional steps from the user, making it ideal for high-throughput workflows. PHENIX-AFITT refinements also handle multiple ligands in a single model, alternate conformations and covalently bound ligands. Here, the results of combining AFITT and the PHENIX software suite on a data set of 189 protein-ligand PDB structures are presented. Refinements using PHENIX-AFITT significantly reduce ligand conformational energy and lead to improved geometries without detriment to the fit to the experimental data. For the data presented, PHENIX-AFITT refinements result in more chemically accurate models for small-molecule ligands. PMID:27599738

  2. Crystallization and preliminary crystallographic analysis of recombinant human galectin-1

    SciTech Connect

    Scott, Stacy A.; Scott, Ken; Blanchard, Helen

    2007-11-01

    Human galectin-1 has been cloned, expressed in E. coli, purified and crystallized in the presence of both lactose (ligand) and β-mercaptoethanol under six different conditions. The X-ray diffraction data obtained have enabled the assignment of unit-cell parameters for two novel crystal forms of human galectin-1. Galectin-1 is considered to be a regulator protein as it is ubiquitously expressed throughout the adult body and is responsible for a broad range of cellular regulatory functions. Interest in galectin-1 from a drug-design perspective is founded on evidence of its overexpression by many cancers and its immunomodulatory properties. The development of galectin-1-specific inhibitors is a rational approach to the fight against cancer because although galectin-1 induces a plethora of effects, null mice appear normal. X-ray crystallographic structure determination will aid the structure-based design of galectin-1 inhibitors. Here, the crystallization and preliminary diffraction analysis of human galectin-1 crystals generated under six different conditions is reported. X-ray diffraction data enabled the assignment of unit-cell parameters for crystals grown under two conditions, one belongs to a tetragonal crystal system and the other was determined as monoclinic P2{sub 1}, representing two new crystal forms of human galectin-1.

  3. Improved ligand geometries in crystallographic refinement using AFITT in PHENIX

    PubMed Central

    Janowski, Pawel A.; Moriarty, Nigel W.; Kelley, Brian P.; Case, David A.; York, Darrin M.; Adams, Paul D.; Warren, Gregory L.

    2016-01-01

    Modern crystal structure refinement programs rely on geometry restraints to overcome the challenge of a low data-to-parameter ratio. While the classical Engh and Huber restraints work well for standard amino-acid residues, the chemical complexity of small-molecule ligands presents a particular challenge. Most current approaches either limit ligand restraints to those that can be readily described in the Crystallographic Information File (CIF) format, thus sacrificing chemical flexibility and energetic accuracy, or they employ protocols that substantially lengthen the refinement time, potentially hindering rapid automated refinement workflows. PHENIX–AFITT refinement uses a full molecular-mechanics force field for user-selected small-molecule ligands during refinement, eliminating the potentially difficult problem of finding or generating high-quality geometry restraints. It is fully integrated with a standard refinement protocol and requires practically no additional steps from the user, making it ideal for high-throughput workflows. PHENIX–AFITT refinements also handle multiple ligands in a single model, alternate conformations and covalently bound ligands. Here, the results of combining AFITT and the PHENIX software suite on a data set of 189 protein–ligand PDB structures are presented. Refinements using PHENIX–AFITT significantly reduce ligand conformational energy and lead to improved geometries without detriment to the fit to the experimental data. For the data presented, PHENIX–AFITT refinements result in more chemically accurate models for small-molecule ligands. PMID:27599738

  4. Crystallographic orientation inhomogeneity and crystal splitting in biogenic calcite.

    PubMed

    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

    2013-09-01

    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.

  5. 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

  6. 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.

  7. Crystallographic Orientation of Cuttlebone Shield Determined by Electron Backscatter Diffraction

    NASA Astrophysics Data System (ADS)

    Cusack, Maggie; Chung, Peter

    2014-01-01

    In common with many cephalopod mollusks, cuttlefish produce an internal biomineral buoyancy device. This cuttlebone is analogous to a surf board in shape and structure, providing rigidity and a means of controlling buoyancy. The cuttlebone is composed of calcium carbonate in the form of aragonite and comprises an upper dorsal shield and a lower lamellar matrix. The lamellar matrix comprises layers of chambers with highly corrugated walls. The dorsal shield comprises bundles of aragonite needles stacked on top of each other. Electron backscatter diffraction analyses of the dorsal shield reveal that the c-axis of aragonite is parallel with the long axis of the needles in the bundles such that any spread in crystallographic orientation is consistent with the spread in orientation of the fibers as they radiate to form the overall structure of the dorsal shield. This arrangement of c-axis coincident with the long axis of the biomineral structure is similar to the arrangement in corals and in contrast to the situation in the molluskan aragonite nacre of brachiopod calcite where the c-axis is perpendicular to the aragonite tablet or calcite fiber, respectively.

  8. 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

  9. Preliminary crystallographic characterization of an RNA helicase from Kunjin virus

    SciTech Connect

    Mastrangelo, Eloise; Bollati, Michela; Milani, Mario; Brisbarre, Nadège; Lamballerie, Xavier de; Coutard, Bruno; Canard, Bruno; Khromykh, Alexander; Bolognesi, Martino

    2006-09-01

    The C-terminal 440 amino acids of the NS3 protein from Kunjin virus (Flaviviridae) code for a helicase. The protein has been overexpressed and crystallized. Characterization of the isolated monoclinic crystal form and diffraction data (at 3.0 Å resolution) are presented, together with a preliminary molecular-replacement solution. Kunjin virus is a member of the Flavivirus genus and is an Australian variant of West Nile virus. The C-terminal domain of the Kunjin virus NS3 protein displays helicase activity. The protein is thought to separate daughter and template RNA strands, assisting the initiation of replication by unwinding RNA secondary structure in the 3′ nontranslated region. Expression, purification and preliminary crystallographic characterization of the NS3 helicase domain are reported. It is shown that Kunjin virus helicase may adopt a dimeric assembly in absence of nucleic acids, oligomerization being a means to provide the helicases with multiple nucleic acid-binding capability, facilitating translocation along the RNA strands. Kunjin virus NS3 helicase domain is an attractive model for studying the molecular mechanisms of flavivirus replication, while simultaneously providing a new basis for the rational development of anti-flaviviral compounds.

  10. Integration of Nanotubes, Etch Tracks, and Nanoribbons in Crystallographic Alignment

    NASA Astrophysics Data System (ADS)

    Boland, Mathias J.; Hunley, D. Patrick; Sundrarajan, Abhishek; Nasseri, Mohsen; Strachan, Douglas R.

    2015-03-01

    Three nanomaterial components, carbon nanotubes (CNTs), few-layer graphene (FLG), and etch tracks exposing insulating SiO2 regions, are integrated to form crystallographically-aligned nanoscale systems. These integrated systems consist of CNTs grown across nanogap etch tracks and nanoribbons formed within the FLG films as a result of chemical vapor deposition (CVD) processing. Each nanoscale component is aligned along the underlying graphene lattice, resulting in their orientations being locked into precise values, with CNTs maintaining alignment even after crossing etch tracks. The growth of aligned CNTs across nanogap etch tracks and nanoribbons suggests that integrated formations can be achieved by growing CNTs directly over nanogap etch tracks and nanoribbons. This is supported by calculations of the vibrational energy of CNTs indicating that they should be capable of maintaining atomic registry with an underlying graphene lattice as they grow across a typical etch track, in agreement with our experimental results. Thus, this work is relevant to the integration of semiconducting, conducting, and insulating nano-materials all together into precise nano-electronic systems.

  11. 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

  12. 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).

  13. Cassia spectabilis DC seed galactomannan: structural, crystallographical and rheological studies.

    PubMed

    Kapoor, V P; Taravel, F R; Joseleau, J P; Milas, M; Chanzy, H; Rinaudo, M

    1998-01-01

    The seeds of Cassia spectabilis DC (family: Leguminoseae), an Indian fast growing spreading tree, contain about 40% of endosperm and possess the characteristics of becoming a potential source of commercial gum. The purified galactomannan shows Mw 1.1 x 10(6), intrinsic viscosity [eta] 615ml/g with k' = 1.706 x 10(-1), and a mannose to galactose ration of 2.65. The hydrolysis of the fully methylated polysaccharide reveals clearly the expected structure of legume galactomannans. The orthorhombic lattice constants of the hydrated gums are as follows: a = 9.12 A, b = 25.63 A and c = 10.28 A. The results of X-ray fiber studies show that the b dimension of the unit cell is very sensitive to relative humidity (RH), galactose substitution and orientation of the films. The probable space group symmetry of the unit cell is P2(1)2(1)2. Rheological studies of the galactomannan have shown that the transition from semi-dilute to dilute regime occurs at a critical concentration Cc* = 2.75. The slope of the log-log plot of specific viscosity versus C at zero shear rate is 5.87 in the more concentrated regime. The viscoelastic and critical shear rate behavior indicate the characteristics of a coil polymer. The large dependence of the viscosity on the coil overlap parameter is probably due to polymer-polymer interactions and peculiarity of the galactose distribution along the chain. Above 20 g/L concentration, the rheological behavior of the gum is like the one of a weak-gel.

  14. 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.

  15. EBSD characterization of crystallographic orientations and twin interfaces of modulated martensite in epitaxial NiMnGa thin film

    NASA Astrophysics Data System (ADS)

    Yang, Bo; Zhang, Yudong; Li, Zongbin; Qin, Gaowu; Esling, Claude; Zhao, Xiang; Zuo, Liang

    2015-04-01

    The crystal structure and the global texture of 7M modulated martensite in epitaxial Ni50Mn30Ga20 thin films were investigated by X-ray diffraction (XRD), and the local crystallographic orientations correlated with microstructural features were revealed by electron backscatter diffraction (EBSD). The microstructure of 7M martensite can be classified into two distinct constituents. One refers to long straight strips with relatively homogeneous contrast, running parallel to one edge direction of the substrate. The other refers to shorter and bent plates with relatively high relative contrast, being oriented with the plate length direction roughly in 45° with respect to the substrate edges. Each 7M martensite plate is designated as a single orientation variant, and four orientation variants that are twin-related one another constitute one variant group. With the local crystallographic orientations of martensite plates and the orientations of inter-plate interface traces, the Type I, Type II and compound twin interfaces in the low and high relative contrast zones were determined.

  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 α-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.

  17. Crystallographic analysis of the structure of livingstonite HgSb4S8 from refined data

    NASA Astrophysics Data System (ADS)

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

    2010-03-01

    An X-ray diffraction study of mineral livingstonite (HgSb4S8) 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) Å, b = 3.9953(2) Å, c = 21.4262(13) Å, β = 104.265(1)°, V = 2501.7(2) Å3, Z = 8, d calcd = 5.013 g/cm3, and sp. gr. A2/ a. It was confirmed that livingstonite belongs to rod-layers structures. In one type of layer, two double Sb2S4 chains are bound by disulfide groups [S2]2- (S-S 2.078(2) Å); in the other type, these chains are bound via Hg2+ 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.

  18. 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.

  19. Real-space finite-difference approach for multi-body systems: path-integral renormalization group method and direct energy minimization method.

    PubMed

    Sasaki, Akira; Kojo, Masashi; Hirose, Kikuji; Goto, Hidekazu

    2011-11-01

    The path-integral renormalization group and direct energy minimization method of practical first-principles electronic structure calculations for multi-body systems within the framework of the real-space finite-difference scheme are introduced. These two methods can handle higher dimensional systems with consideration of the correlation effect. Furthermore, they can be easily extended to the multicomponent quantum systems which contain more than two kinds of quantum particles. The key to the present methods is employing linear combinations of nonorthogonal Slater determinants (SDs) as multi-body wavefunctions. As one of the noticeable results, the same accuracy as the variational Monte Carlo method is achieved with a few SDs. This enables us to study the entire ground state consisting of electrons and nuclei without the need to use the Born-Oppenheimer approximation. Recent activities on methodological developments aiming towards practical calculations such as the implementation of auxiliary field for Coulombic interaction, the treatment of the kinetic operator in imaginary-time evolutions, the time-saving double-grid technique for bare-Coulomb atomic potentials and the optimization scheme for minimizing the total-energy functional are also introduced. As test examples, the total energy of the hydrogen molecule, the atomic configuration of the methylene and the electronic structures of two-dimensional quantum dots are calculated, and the accuracy, availability and possibility of the present methods are demonstrated.

  20. Crystallographic transformation of limestone during calcination under CO2.

    PubMed

    Valverde, Jose Manuel; Medina, Santiago

    2015-09-14

    The calcination reaction of limestone (CaCO3) to yield lime (CaO) is at the heart of many industrial applications as well as natural processes. In the recently emerged calcium-looping technology, CO2 capture is accomplished by the carbonation of CaO in a gas-solid reactor (carbonator). CaO is derived by the calcination of limestone in a calciner reactor under necessarily high CO2 partial pressure and high temperature. In situ X-ray diffraction (XRD) has been employed in this work to gain further insight into the crystallographic transformation that takes place during the calcination of limestone under CO2, at partial pressures (P) close to the equilibrium pressure (Peq) and at high temperature. Calcination under these conditions becomes extremely slow. The in situ XRD analysis presented here suggests the presence of an intermediate metastable CaO* phase stemming from the parent CaCO3 structure. According to the reaction mechanism proposed elsewhere, the exothermicity of the CaO* → CaO transformation and high values of P/Peq inhibit the nucleation of CaO at high temperatures. The wt% of CaO* remains at a relatively high level during slow calcination. Two diverse stages have been identified in the evolution of CaO crystallite size, L. Initially, L increases with CaCO3 conversion, following a logarithmic law. Slow calcination allows the crystallite size to grow up from a few nanometers at nucleation up to around 100 nm near the end of conversion. Otherwise, quick calcination at relatively lower CO2 concentrations limits CaO crystallite growth. Once calcination reaches an advanced state, the presence of CaO* drops to zero and the rate of increase of the CaO crystallite size is significantly hindered. Arguably, the first stage in CaO crystallite growth is driven by aggregation of the metastable CaO* nanocrystals, due to surface attractive forces, whereas the second one is consistent with sintering of the aggregated CaO crystals, and persists with time after full

  1. 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

  2. Identifying unknown nanocrystals by fringe fingerprinting in two dimensions and free-access crystallographic databases

    NASA Astrophysics Data System (ADS)

    Moeck, Peter; Čertik, Ondřej; Seipel, Bjoern; Groebner, Rebecca; Noice, Lori; Upreti, Girish; Fraundorf, Philip; Erni, Rolf; Browning, Nigel D.; Kiesow, Andreas; Jolivet, Jean-Pierre

    2005-11-01

    New needs to determine the crystallography of nanocrystals arise with the advent of science and engineering on the nanometer scale. Direct space high-resolution phase-contrast transmission electron microscopy (HRTEM) and atomic resolution Z-contrast scanning TEM (Z-STEM), when combined with tools for image-based nanocrystallography possess the capacity to meet these needs. This paper introduces such a tool, i.e. fringe fingerprinting in two dimensions (2D), for the identification of unknown nanocrystal phases and compares this method briefly to qualitative standard powder X-ray diffractometry (i.e. spatial frequency fingerprinting). Free-access crystallographic databases are also discussed because the whole fingerprinting concept is only viable if there are comprehensive databases to support the identification of an unknown nanocrystal phase. This discussion provides the rationale for our ongoing development of a dedicated free-access Nano-Crystallography Database (NCD) that contains comprehensive information on both nanocrystal structures and morphologies. The current status of the NCD project and plans for its future developments are briefly outlined. Although feasible in contemporary HRTEMs and Z-STEMs, fringe fingerprinting in 2D (and image-based nanocrystallography in general) will become much more viable with the increased availability of aberration-corrected transmission electron microscopes. When the image acquisition and interpretation are, in addition, automated in such microscopes, fringe fingerprinting in 2D will be able to compete with powder X-ray diffraction for the identification of unknown nanocrystal phases on a routine basis. Since it possesses a range of advantages over powder X-ray diffractometry, e.g., fringe fingerprint plots contain much more information for the identification of an unknown crystal phase, fringe fingerprinting in 2D may then capture a significant part of the nanocrystal metrology market.

  3. 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.

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

    PubMed

    Schneider, Bohdan; Gelly, Jean Christophe; de Brevern, Alexandre G; Černý, Jiří

    2014-09-01

    The dynamics of protein and nucleic acid structures is as important as their average static picture. The local molecular dynamics concealed in diffraction images is expressed as so-called B factors. To find out how the crystal-derived B factors represent the dynamic behaviour of atoms and residues of proteins and DNA in their complexes, the distributions of scaled B factors from a carefully curated data set of over 700 protein-DNA crystal structures were analyzed [Schneider et al. (2014), Nucleic Acids Res. 42, 3381-3394]. Amino acids and nucleotides were categorized based on their molecular neighbourhood as solvent-accessible, solvent-inaccessible (i.e. forming the protein core) or lying at protein-protein or protein-DNA interfaces; the backbone and side-chain atoms were analyzed separately. The B factors of two types of crystal-ordered water molecules were also analyzed. The analysis confirmed several expected features of protein and DNA dynamics, but also revealed surprising facts. Solvent-accessible amino acids have B factors that are larger than those of residues at the biomolecular interfaces, and core-forming amino acids are the most restricted in their movement. A unique feature of the latter group is that their side-chain and backbone atoms are restricted in their movement to the same extent; in all other amino-acid groups the side chains are more floppy than the backbone. The low values of the B factors of water molecules bridging proteins with DNA and the very large fluctuations of DNA phosphates are surprising. The features discriminating different types of residues are less pronounced in structures with lower crystallographic resolution. Some of the observed trends are likely to be the consequence of improper refinement protocols that may need to be rectified.

  5. Green apatites: hydride ions, electrons and their interconversion in the crystallographic channel.

    PubMed

    Hayashi, Katsuro; Hosono, Hideo

    2016-03-21

    Hydride (H(-)) ions and electrons in channel sites of the lattice of calcium phosphate apatites are characterized. Solid-state chemical reduction using TiH2 is effective for doping of H(-) ions into apatites. Irradiation of the H(-) ion-doped apatite with ultraviolet (UV) light induces green coloration. Electron paramagnetic resonance (EPR) reveals that this colour centre is attributed to electrons captured at a vacant anion site in the crystallographic channel, forming F(+) centres. Transient H(0) atoms are detected at low temperatures by EPR. The concentration of UV-induced electrons in the apatite at room temperature decays according to second-order kinetics because of the chemical reactions involving two electrons; overall, electron generation and thermal decay can be described as: H(-) + O(2-) ↔ 2e(-) + OH(-). (1)H magic angle spinning nuclear magnetic resonance spectroscopy is used to identify H(-) ions in the apatite, which are characterized by a chemical shift of +3.4 ppm. Various types of O-H groups including OH(-) ions in the channel and protons bound to phosphate groups are concurrently formed, and are identified by considering the relationship between the O-H stretching frequency and the (1)H chemical shift. The complementary results obtained by EPR and NMR reveal that the H(-) ions and transient H(0) atoms are located at the centre of Ca3 triangles in the apatite, while the electrons are located in the centre of Ca6 octahedra. These findings provide an effective approach for identifying new classes of mixed-oxide-hydride or -electride crystals. PMID:26928237

  6. Green apatites: hydride ions, electrons and their interconversion in the crystallographic channel.

    PubMed

    Hayashi, Katsuro; Hosono, Hideo

    2016-03-21

    Hydride (H(-)) ions and electrons in channel sites of the lattice of calcium phosphate apatites are characterized. Solid-state chemical reduction using TiH2 is effective for doping of H(-) ions into apatites. Irradiation of the H(-) ion-doped apatite with ultraviolet (UV) light induces green coloration. Electron paramagnetic resonance (EPR) reveals that this colour centre is attributed to electrons captured at a vacant anion site in the crystallographic channel, forming F(+) centres. Transient H(0) atoms are detected at low temperatures by EPR. The concentration of UV-induced electrons in the apatite at room temperature decays according to second-order kinetics because of the chemical reactions involving two electrons; overall, electron generation and thermal decay can be described as: H(-) + O(2-) ↔ 2e(-) + OH(-). (1)H magic angle spinning nuclear magnetic resonance spectroscopy is used to identify H(-) ions in the apatite, which are characterized by a chemical shift of +3.4 ppm. Various types of O-H groups including OH(-) ions in the channel and protons bound to phosphate groups are concurrently formed, and are identified by considering the relationship between the O-H stretching frequency and the (1)H chemical shift. The complementary results obtained by EPR and NMR reveal that the H(-) ions and transient H(0) atoms are located at the centre of Ca3 triangles in the apatite, while the electrons are located in the centre of Ca6 octahedra. These findings provide an effective approach for identifying new classes of mixed-oxide-hydride or -electride crystals.

  7. Density matrix renormalization group study in energy space for a single-impurity Anderson model and an impurity quantum phase transition

    NASA Astrophysics Data System (ADS)

    Shirakawa, Tomonori; Yunoki, Seiji

    2016-05-01

    The density matrix renormalization group method is introduced in energy space to study Anderson impurity models. The method allows for calculations in the thermodynamic limit and is advantageous for studying not only the dynamical properties, but also the quantum entanglement of the ground state at the vicinity of an impurity quantum phase transition. This method is applied to obtain numerically exactly the ground-state phase diagram of the single-impurity Anderson model on the honeycomb lattice at half-filling. The calculation of local static quantities shows that the phase diagram contains two distinct phases, the local moment (LM) phase and the asymmetric strong coupling (ASC) phase, but no Kondo screening phase. These results are supported by the local spin and charge excitation spectra, which exhibit qualitatively different behavior in these two phases and also reveal the existence of the valence fluctuating point at the phase boundary. For comparison, we also study the low-energy effective pseudogap Anderson model using the method introduced here. Although the high-energy excitations are obviously different, we find that the ground-state phase diagram and the asymptotically low-energy excitations are in good quantitative agreement with those for the single-impurity Anderson model on the honeycomb lattice, thus providing a quantitative justification for the previous studies based on low-energy approximate approaches. Furthermore, we find that the lowest entanglement level is doubly degenerate for the LM phase, whereas it is singlet for the ASC phase and is accidentally threefold degenerate at the valence fluctuating point. This should be contrasted with the degeneracy of the energy spectrum because the ground state is found to be always singlet. Our results therefore clearly demonstrate that the low-lying entanglement spectrum can be used to determine with high accuracy the phase boundary of the impurity quantum phase transition.

  8. A log-likelihood-gain intensity target for crystallographic phasing that accounts for experimental error.

    PubMed

    Read, Randy J; McCoy, Airlie J

    2016-03-01

    The crystallographic diffraction experiment measures Bragg intensities; crystallographic electron-density maps and other crystallographic calculations in phasing require structure-factor amplitudes. If data were measured with no errors, the structure-factor amplitudes would be trivially proportional to the square roots of the intensities. When the experimental errors are large, and especially when random errors yield negative net intensities, the conversion of intensities and their error estimates into amplitudes and associated error estimates becomes nontrivial. Although this problem has been addressed intermittently in the history of crystallographic phasing, current approaches to accounting for experimental errors in macromolecular crystallography have numerous significant defects. These have been addressed with the formulation of LLGI, a log-likelihood-gain function in terms of the Bragg intensities and their associated experimental error estimates. LLGI has the correct asymptotic behaviour for data with large experimental error, appropriately downweighting these reflections without introducing bias. LLGI abrogates the need for the conversion of intensity data to amplitudes, which is usually performed with the French and Wilson method [French & Wilson (1978), Acta Cryst. A35, 517-525], wherever likelihood target functions are required. It has general applicability for a wide variety of algorithms in macromolecular crystallography, including scaling, characterizing anisotropy and translational noncrystallographic symmetry, detecting outliers, experimental phasing, molecular replacement and refinement. Because it is impossible to reliably recover the original intensity data from amplitudes, it is suggested that crystallographers should always deposit the intensity data in the Protein Data Bank. PMID:26960124

  9. Crystallization and preliminary X-ray crystallographic analysis of tyrosinase from the mushroom Agaricus bisporus

    PubMed Central

    Ismaya, Wangsa T.; Rozeboom, Henriëtte J.; Schurink, Marloes; Boeriu, Carmen G.; Wichers, Harry; Dijkstra, Bauke W.

    2011-01-01

    Tyrosinase catalyzes the conversion of tyrosine to dihydroxyphenylalanine quinone, which is the main precursor for the biosynthesis of melanin. The enzyme from Agaricus bisporus, the common button mushroom, was purified and crystallized in two different space groups. Crystals belonging to space group P21 (unit-cell parameters a = 104.2, b = 105.0, c = 119.1 Å, β = 110.6°, four molecules per asymmetric unit) diffracted to 3.0 Å resolution. Crystals belonging to space group P21212 (unit-cell parameters a = 104.0, b = 104.5, c = 108.4 Å, two molecules per asymmetric unit) diffracted to 2.6 Å resolution. It was essential to include 5 mM HoCl3 in all crystallization conditions in order to obtain well diffracting crystals. PMID:21543865

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

    SciTech Connect

    Galeša, Katja; Brzin, Jože; Sabotič, Jerica; Turk, Dušan

    2006-01-01

    Clitocypin is a cysteine protease inhibitor from the mushroom Clitocybe nebularis. The protein has been purified from natural sources and crystallized in a variety of non-isomorphous forms belonging to monoclinic and triclinic space groups. Clitocypin is a cysteine protease inhibitor from the mushroom Clitocybe nebularis. The protein has been purified from natural sources and crystallized in a variety of non-isomorphous forms belonging to monoclinic and triclinic space groups. A diffraction data set to 1.55 Å resolution was obtained from a crystal belonging to space group P2, with unit-cell parameters a = 38.326, b = 33.597, c = 55.568 Å, β = 104°. An inability to achieve isomorphism forced the use of MAD and SAD phasing methods. Phasing is in progress.

  11. Crystallographic texture engineering through novel melt strategies via electron beam melting: Inconel 718

    SciTech Connect

    Dehoff, Ryan R.; Kirka, Michael M.; List, III, Frederick Alyious; Unocic, Kinga A.; Sames, William J.

    2014-01-01

    Preliminary research has demonstrated the ability to utilise novel scan strategies in the electron beam melting (EBM) process to establish control of crystallographic texture within Inconel 718 deposits. Conventional EBM scan strategies and process parameters yield coarse columnar grains aligned parallel to the build direction. Through varying process parameters such as beam power, beam velocity, beam focus and scan strategy, the behaviour of the electron beam can be manipulated from a line source to a point source. The net effect of these variations is that the resulting crystallographic texture is controlled in a manner to produce either epitaxial deposits or fully equiaxed deposits. Furthermore, this research demonstrates the ability to change the crystallographic texture on the macroscale indicating that EBM technology can be used to create complex geometric components with both site-specific microstructures and material properties.

  12. 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

  13. Crystallographic texture engineering through novel melt strategies via electron beam melting: Inconel 718

    DOE PAGES

    Dehoff, Ryan R.; Kirka, Michael M.; List, III, Frederick Alyious; Unocic, Kinga A.; Sames, William J.

    2014-01-01

    Preliminary research has demonstrated the ability to utilise novel scan strategies in the electron beam melting (EBM) process to establish control of crystallographic texture within Inconel 718 deposits. Conventional EBM scan strategies and process parameters yield coarse columnar grains aligned parallel to the build direction. Through varying process parameters such as beam power, beam velocity, beam focus and scan strategy, the behaviour of the electron beam can be manipulated from a line source to a point source. The net effect of these variations is that the resulting crystallographic texture is controlled in a manner to produce either epitaxial deposits ormore » fully equiaxed deposits. Furthermore, this research demonstrates the ability to change the crystallographic texture on the macroscale indicating that EBM technology can be used to create complex geometric components with both site-specific microstructures and material properties.« less

  14. Elasto-Plastic Behavior of High RRR Niobium: Effects of Crystallographic Texture, Microstructure and Hydrogen Concentration

    SciTech Connect

    G.R. Myneni; S.R. Agnew

    2002-11-01

    Conventional assessments of the mechanical properties of polycrystalline high RRR niobium via tensile testing have revealed unusually low apparent Young's moduli and yield strength in annealed samples. These observations motivated the current investigation of a variety of possible contributors: crystallographic texture, grain size, and impurity concentration. It is shown that the crystallographic textures of a single lot of niobium are essentially unchanged by post-recrystallization anneals at temperatures up to 800 C. Ultrasonic measurements reveal that the elastic response is not degraded by annealing. Rather, the material's extremely low yield point gives the impression of a low elastic modulus during tensile testing.

  15. High resolution neutron diffraction crystallographic investigation of Oxide Dispersion Strengthened steels of interest for fusion technology

    NASA Astrophysics Data System (ADS)

    Coppola, R.; Rodriguez-Carvajal, J.; Wang, M.; Zhang, G.; Zhou, Z.

    2014-12-01

    High resolution neutron diffraction measurements have been carried out to characterize the crystallographic phases present in different Oxide Dispersion Strengthened (ODS) steels of interest for fusion technology. The different lattice structures, Im3m for the ferritic ODS and Fm3m for the austenitic ODS, are resolved showing line anisotropy effects possibly correlated with differences in dislocation densities and texture. Many contributions from minority phases are detected well above the background noise; none of the expected crystallographic phases, such as M23C6 and including Y2O3, fits them, but the TiN phase is identified in accordance with results of other microstructural techniques.

  16. Hydrogen-bond interactions of nicotine and acetylcholine salts: a combined crystallographic, spectroscopic, thermodynamic and theoretical study.

    PubMed

    Arnaud, Virginie; Berthelot, Michel; Evain, Michel; Graton, Jérôme; Le Questel, Jean-Yves

    2007-01-01

    The hydrogen-bond (HB) interactions of the monocharged active forms of nicotine and acetylcholine (ACh) have been compared theoretically by using density functional theory (DFT) calculations and experimentally on the basis of crystallographic observations and the measurement of equilibrium constants in solution. The 2,4,6-trinitrophenolate (picrate) counterion was used to determine the experimental HB basicity of the cations despite its potential multisite HB acceptor properties. The preferred HB interaction site of the ammonium picrate salts was determined from a survey of crystallographic data found in the Cambridge Structural Database (CSD) and is supported by theoretical calculations. Two distinct classes of ammonium groups were characterised depending on the absence (quaternary ammonium) or presence (tertiary, secondary and primary ammoniums) of an N(+)HO hydrogen bond linking the two ions. The crystal structure of nicotinium picrate was determined and compared with that of ACh. This analysis revealed the peculiar behaviour of the ammonium moiety of nicotinic acetylcholine receptor (nAChR) ligands towards the picrate anion. Dedicated methods have been developed to separate the individual contributions of the anion and cation accepting sites to the overall HB basicity of the ion pairs measured in solution. The HB basicities of the picrate anions associated with the two different ammonium classes were determined in dichloromethane solution by using several model ion pairs with non-basic ammonium cations. The experimental and theoretical studies performed on the nicotine and ACh cations consistently show the significant HB ability of the acceptor site of nAChR agonists in their charged form. Both the greater HB basicity of the pyridinic nitrogen over the carbonyl oxygen and the greater HB acidity of the N(+)H unit relative to N(+)CH could contribute to the higher affinity for nAChRs of nicotine-like ligands relative to ACh-like ligands.

  17. 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, α = 82.9, β = 69.9, γ = 73.4°.

  18. Crystallization and preliminary crystallographic analysis of molybdenum-cofactor biosynthesis protein C from Thermus thermophilus

    SciTech Connect

    Kanaujia, Shankar Prasad; Ranjani, Chellamuthu Vasuki; Jeyakanthan, Jeyaraman; Baba, Seiki; Chen, Lirong; Liu, Zhi-Jie; Wang, Bi-Cheng; Nishida, Masami; Ebihara, Akio; Shinkai, Akeo; Kuramitsu, Seiki; Shiro, Yoshitsugu; Sekar, Kanagaraj; Yokoyama, Shigeyuki

    2010-12-03

    The Gram-negative aerobic eubacterium Thermus thermophilus is an extremely important thermophilic microorganism that was originally isolated from a thermal vent environment in Japan. The molybdenum cofactor in this organism is considered to be an essential component required by enzymes that catalyze diverse key reactions in the global metabolism of carbon, nitrogen and sulfur. The molybdenum-cofactor biosynthesis protein C derived from T. thermophilus was crystallized in two different space groups. Crystals obtained using the first crystallization condition belong to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 64.81, b = 109.84, c = 115.19 {angstrom}, {beta} = 104.9{sup o}; the crystal diffracted to a resolution of 1.9 {angstrom}. The other crystal form belonged to space group R32, with unit-cell parameters a = b = 106.57, c = 59.25 {angstrom}, and diffracted to 1.75 {angstrom} resolution. Preliminary calculations reveal that the asymmetric unit contains 12 monomers and one monomer for the crystals belonging to space group P2{sub 1} and R32, respectively.

  19. Kinetic and X-ray crystallographic investigations of substituted 2-thio-6-oxo-1,6-dihydropyrimidine-benzenesulfonamides acting as carbonic anhydrase inhibitors.

    PubMed

    Vullo, Daniela; Supuran, Claudiu T; Scozzafava, Andrea; De Simone, Giuseppina; Monti, Simona Maria; Alterio, Vincenzo; Carta, Fabrizio

    2016-08-15

    Herein we report an in vitro kinetic evaluation against the most relevant human carbonic anhydrase (hCA, EC 4.2.1.1) isoforms (I, II, IX and XII) of a small series of lactate dehydrogenase (LDH, EC 1.1.1.27) inhibitors. All compounds contain a primary sulfonamide zinc-binding group (ZBG) substituted with the 2-thio-6-oxo-1,6-dihydropyrimidine scaffold. By means of X-ray crystallographic experiments we explored the ligand-enzyme binding modes, thus highlighting the contribution of the 2-thio-6-oxo-1,6-dihydropyrimidine moiety to the stabilization of the complex. PMID:27316543

  20. 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.

  1. 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.

  2. Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures

    SciTech Connect

    McLean, Larry R.; Zhang, Ying; Degnen, William; Peppard, Jane; Cabel, Dasha; Zou, Chao; Tsay, Joseph T.; Subramaniam, Arun; Vaz, Roy J.; Li, Yi

    2010-10-28

    Amino-benzoic acid derivatives 1-4 were found to be inhibitors for DHODH by virtual screening, biochemical, and X-ray crystallographic studies. X-ray structures showed that 1 and 2 bind to DHODH as predicted by virtual screening, but 3 and 4 were found to be structurally different from the corresponding compounds initially identified by virtual screening.

  3. Control of crystallographic orientation in diamond synthesis through laser resonant vibrational excitation of precursor molecules

    PubMed Central

    Xie, Zhi Qiang; Bai, Jaeil; Zhou, Yun Shen; Gao, Yi; Park, Jongbok; Guillemet, Thomas; Jiang, Lan; Zeng, Xiao Cheng; Lu, Yong Feng

    2014-01-01

    Crystallographic orientations determine the optical, electrical, mechanical, and thermal properties of crystals. Control of crystallographic orientations has been studied by changing the growth parameters, including temperature, pressure, proportion of precursors, and surface conditions. However, molecular dynamic mechanisms underlying these controls remain largely unknown. Here we achieved control of crystallographic orientations in diamond growth through a joint experimental and theoretical study of laser resonant vibrational excitation of precursor molecules (ethylene). Resonant vibrational excitation of the ethylene molecules using a wavelength-tunable CO2 laser steers the chemical reactions and promotes proportion of intermediate oxide species, which results in preferential growth of {100}-oriented diamond films and diamond single crystals in open air. Quantum molecular dynamic simulations and calculations of chemisorption energies of radicals detected from our mass-spectroscopy experiment provide an in-depth understanding of molecular reaction mechanisms in the steering of chemical reactions and control of crystallographic orientations. This finding opens up a new avenue for controlled chemical vapor deposition of crystals through resonant vibrational excitations to steer surface chemistry. PMID:24694918

  4. A log-likelihood-gain intensity target for crystallographic phasing that accounts for experimental error

    PubMed Central

    Read, Randy J.; McCoy, Airlie J.

    2016-01-01

    The crystallographic diffraction experiment measures Bragg intensities; crystallo­graphic electron-density maps and other crystallographic calculations in phasing require structure-factor amplitudes. If data were measured with no errors, the structure-factor amplitudes would be trivially proportional to the square roots of the intensities. When the experimental errors are large, and especially when random errors yield negative net intensities, the conversion of intensities and their error estimates into amplitudes and associated error estimates becomes nontrivial. Although this problem has been addressed intermittently in the history of crystallographic phasing, current approaches to accounting for experimental errors in macromolecular crystallography have numerous significant defects. These have been addressed with the formulation of LLGI, a log-likelihood-gain function in terms of the Bragg intensities and their associated experimental error estimates. LLGI has the correct asymptotic behaviour for data with large experimental error, appropriately downweighting these reflections without introducing bias. LLGI abrogates the need for the conversion of intensity data to amplitudes, which is usually performed with the French and Wilson method [French & Wilson (1978 ▸), Acta Cryst. A35, 517–525], wherever likelihood target functions are required. It has general applicability for a wide variety of algorithms in macromolecular crystallography, including scaling, characterizing anisotropy and translational noncrystallographic symmetry, detecting outliers, experimental phasing, molecular replacement and refinement. Because it is impossible to reliably recover the original intensity data from amplitudes, it is suggested that crystallographers should always deposit the intensity data in the Protein Data Bank. PMID:26960124

  5. 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.

  6. 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.

  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 parameters in geometrically and topologically close-packed superstructures

    SciTech Connect

    Knestaypin, Evgeny A. E-mail: 7mmm81@gmal.com; Morozov, Maksim M. E-mail: 7mmm81@gmal.com; Potekaev, Alexandr I.; Klopotov, Anatoly A.; Markova, Tatyana N.; Klopotov, Vladimir D.

    2014-11-14

    The structures of stoichiometric compositions AB, A{sub 2}B, and A{sub 3}B for structures, B19, L1{sub 0}, L1{sub 2}, D0{sub 19}, D0{sub 22}, D0{sub 23}, D0{sub 24}, A15, C14, C15 and C36 have been investigated based on the analysis of diagrams in coordinates of space-filling coefficients Ψ on superstructural compression ΔΩ/Ω. On the basis of the analysis of the abovementioned diagrams, the equation Ψ = f{sub 0}+f{sub 1}(ΔΩ/Ω) has been obtained, and coefficients f{sub 0} and f{sub 1} of the equation for the investigated structures have been determined. It has been established that values of coefficients f{sub 0} and f{sub 1} for Laves phases have higher values than for all other compounds.

  9. 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...

  10. 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...

  11. 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...

  12. 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...

  13. 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.

  14. Wyartite: Crystallographic evidence for the first pentavalent-uranium mineral

    SciTech Connect

    Burns, P.C.; Finch, R.J.

    1999-09-01

    Determination of the structure of wyartite provides the first evidence for a pentavalent-U mineral. The structure of wyartite, CaU{sup 5+}(UO{sub 2}){sub 2}(CO{sub 3})O{sub 4}(OH)(H{sub 2}O), was solved by direct methods and refined to an agreement index (R) of 4.9% for 2309 unique reflections collected using MoK{alpha}X-radiation and a CCD-based detector. The structure contains three unique U positions; two contain U{sup 6+} and involve uranyl ions with typical pentagonal-bipyramidal coordination. Seven anions coordinate the other U position, but there is no uranyl ion present. The polyhedral geometry, the bond-valence sum incident at this U site, and electroneutrality requirements, all indicate that this site contains U{sup 5+}. The U{phi}{sub 7} ({phi}: O, OH, H{sub 2}O) polyhedra share edges and corners to form a unique sheet in which a CO{sub 3} group shares an edge with the U{sup 5+}{phi}{sub 7} polyhedron. The structure contains one Ca site coordinated by seven anions. The Ca atom and its associated H{sub 2}O groups occupy interlayer sites, along with two H{sub 2}O groups that are held in the structure by H bonds only. The Ca{phi}{sub 7} polyhedron is linked to one adjacent sheet by sharing an edge with the CO{sub 3} group and an O atom with a U{sup 6+}{phi}{sub 7} polyhedron. Structural units are linked together through hydrogen bonds only.

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

    SciTech Connect

    Schneider, Bohdan; Gelly, Jean-Christophe; Brevern, Alexandre G. de; Černý, Jiří

    2014-09-01

    Distributions of scaled B factors from 704 protein–DNA complexes reflect primarily the neighbourhood of amino-acid and nucleotide residues: their flexibility grows from the protein core to protein–protein and protein–DNA interfaces, to solvent-exposed residues. Some of the findings clearly observed at higher resolution structures can no longer be observed for structures at low resolution indicating problems in refinement protocols. The dynamics of protein and nucleic acid structures is as important as their average static picture. The local molecular dynamics concealed in diffraction images is expressed as so-called B factors. To find out how the crystal-derived B factors represent the dynamic behaviour of atoms and residues of proteins and DNA in their complexes, the distributions of scaled B factors from a carefully curated data set of over 700 protein–DNA crystal structures were analyzed [Schneider et al. (2014 ▶), Nucleic Acids Res.42, 3381–3394]. Amino acids and nucleotides were categorized based on their molecular neighbourhood as solvent-accessible, solvent-inaccessible (i.e. forming the protein core) or lying at protein–protein or protein–DNA interfaces; the backbone and side-chain atoms were analyzed separately. The B factors of two types of crystal-ordered water molecules were also analyzed. The analysis confirmed several expected features of protein and DNA dynamics, but also revealed surprising facts. Solvent-accessible amino acids have B factors that are larger than those of residues at the biomolecular interfaces, and core-forming amino acids are the most restricted in their movement. A unique feature of the latter group is that their side-chain and backbone atoms are restricted in their movement to the same extent; in all other amino-acid groups the side chains are more floppy than the backbone. The low values of the B factors of water molecules bridging proteins with DNA and the very large fluctuations of DNA phosphates are

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

    PubMed

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

    2014-09-01

    The hydration state of macromolecular crystals often affects their overall order and, ultimately, the quality of the X-ray diffraction pattern that they produce. Post-crystallization techniques that alter the solvent content of a crystal may induce rearrangement within the three-dimensional array making up the crystal, possibly resulting in more ordered packing. The hydration state of a crystal can be manipulated by exposing it to a stream of air at controlled relative humidity in which the crystal can equilibrate. This approach provides a way of exploring crystal hydration space to assess the diffraction capabilities of existing crystals. A key requirement of these experiments is to expose the crystal directly to the dehydrating environment by having the minimum amount of residual mother liquor around it. This is usually achieved by placing the crystal on a flat porous support (Kapton mesh) and removing excess liquid by wicking. Here, an alternative approach is considered whereby crystals are harvested using adhesives that capture naked crystals directly from their crystallization drop, reducing the process to a one-step procedure. The impact of using adhesives to ease the harvesting of different types of crystals is presented together with their contribution to background scattering and their usefulness in dehydration experiments. It is concluded that adhesive supports represent a valuable tool for mounting macromolecular crystals to be used in humidity-controlled experiments and to improve signal-to-noise ratios in diffraction experiments, and how they can protect crystals from modifications in the sample environment is discussed.

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. Deriving strain from crystallographic preferred orientation for a ductile shear zone in north western Turkey.

    NASA Astrophysics Data System (ADS)

    Farrell, K.; Lloyd, G. E. E.; Wallis, D.; Phillips, R. J.

    2015-12-01

    Understanding the behaviour of active continental-scale fault zones at depth, and in particular how displacements observed at the Earth's surface are accommodated through the crust, is crucial to improving understanding of the earthquake cycle. This behaviour can be inferred by study of exhumed portions of ductile shear zones using methods such as recording strain profile(s) across the fault zone. However, due to the nature of mid-crustal rocks, strain markers tend to be rare and/or discontinuously distributed. The intensity (I) of crystallographic preferred orientation (CPO) of deformed minerals provides a proxy for strain that is continuous across fault zones. CPO are collected via electron back scattered diffraction in the scanning electron microscope. The strength of the CPO can be quantified using eigenvalue-based intensity parameters. Calibration of intensity with strain is achieved via comparison with visco-plastic self-consistency models of CPO evolution, although the temperature-dependent critical resolved shear stresses of potential crystal slip systems must be known. As an example, we consider the dextral strike-slip Eskişehir shear zone, NW Turkey, which was active during the Oligocene and accommodated ~100km of displacement, including a component of late oblique-normal slip. An exhumed mid-crustal section of this fault zone is exposed in the Uludağ Massif, comprising of high-grade metamorphic rocks of the Uludağ Group, intruded by the Central and South Uludağ granites. Sample transects focussed on the pure calcic marbles that dominate the stratigraphy. Fortunately, the availability of experimental data for calcite crystal slip behaviour at different temperatures makes the application of the CPO intensity strain proxy method relatively straightforward. The Uludağ Massif and Eskişehir shear zone provide a field based analogue for the ductile shear zone beneath the currently active North Anatolian Fault. The results of our CPO intensity-based strain

  2. Crystallization and preliminary crystallographic analysis of recombinant immunoglobulin G-binding protein from Streptococcus suis

    SciTech Connect

    Khan, Abdul Hamid; Chu, Fuliang; Feng, Youjun; Zhang, Qinagmin; Qi, Jianxun; Gao, George Fu

    2008-08-01

    Crystallization of recombinant IgG-binding protein expressed in Escherichia coli using the hanging-drop vapour-diffusion method is described. The crystals belonged to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 38.98, b = 43.94, c = 78.17 Å. Streptococcus suis, an important zoonotic pathogen, expresses immunoglobulin G-binding protein, which is thought to be helpful to the organism in eluding the host defence system. Recombinant IgG-binding protein expressed in Escherichia coli has been crystallized using the hanging-drop vapour-diffusion method. The crystals belonged to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 38.98, b = 43.94, c = 78.17 Å and one molecule in the asymmetric unit. Diffraction data were collected to 2.60 Å resolution.

  3. Preliminary X-ray crystallographic analysis of SMU.573, a putative sugar kinase from Streptococcus mutans

    SciTech Connect

    Zhou, Yan-Feng; Li, Lan-Fen; Yang, Cheng; Su, Xiao-Dong

    2008-01-01

    SMU.573 from S. mutans was expressed in E. coli and crystallized. The crystals belong to space group I4 and 2.5 Å resolution diffraction data were collected at an in-house chromium radiation source. SMU.573 from Streptococcus mutans is a structurally and functionally uncharacterized protein that was selected for structural biology studies. Native and SeMet-labelled proteins were expressed with an N-His tag in Escherichia coli BL21 (DE3) and purified by Ni{sup 2+}-chelating and size-exclusion chromatography. Crystals of the SeMet-labelled protein were obtained by the hanging-drop vapour-diffusion method and a 2.5 Å resolution diffraction data set was collected using an in-house chromium radiation source. The crystals belong to space group I4, with unit-cell parameters a = b = 96.53, c = 56.26 Å, α = β = γ = 90°.

  4. 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.

  5. Cloning, purification, crystallization and preliminary crystallographic analysis of SecA from Enterococcus faecalis

    SciTech Connect

    Meining, Winfried; Scheuring, Johannes; Fischer, Markus; Weinkauf, Sevil

    2006-06-01

    SecA ATPase from E. faecalis has been cloned, overexpressed, purified and crystallized. Crystals belong to space group C2 and diffract to 2.4 Å resolution. The gene coding for SecA from Enterococcus faecalis was cloned and overexpressed in Escherichia coli. In this protein, the lysine at position 6 was replaced by an asparagine in order to reduce sensitivity towards proteases. The modified protein was purified and crystallized. Crystals diffracting to 2.4 Å resolution were obtained using the vapour-diffusion technique. The crystals belong to the monoclinic space group C2, with unit-cell parameters a = 203.4, b = 49.8, c = 100.8 Å, α = γ = 90.0, β = 119.1°. A selenomethionine derivative was prepared and is currently being tested in crystallization trials.

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

    SciTech Connect

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

    2006-10-01

    Pig heart carbonyl reductase has been crystallized in the presence of NADPH. Diffraction data have been collected using synchrotron radiation. Pig heart carbonyl reductase (PHCR), which belongs to the short-chain dehydrogenase/reductase (SDR) family, has been crystallized by the hanging-drop vapour-diffusion method. Two crystal forms (I and II) have been obtained in the presence of NADPH. Form I crystals belong to the tetragonal space group P4{sub 2}, with unit-cell parameters a = b = 109.61, c = 94.31 Å, and diffract to 1.5 Å resolution. Form II crystals belong to the tetragonal space group P4{sub 1}2{sub 1}2, with unit-cell parameters a = b = 120.10, c = 147.00 Å, and diffract to 2.2 Å resolution. Both crystal forms are suitable for X-ray structure analysis at high resolution.

  7. 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.

  8. Surface acidity of quartz: understanding the crystallographic control.

    PubMed

    Liu, Xiandong; Cheng, Jun; Lu, Xiancai; Wang, Rucheng

    2014-12-28

    We report a first principles molecular dynamics (FPMD) study of surface acid chemistry of the two growth surfaces of quartz, (101̄0) (including Alpha and Beta terminations) and (101̄1) facets. The interfacial hydration structures are characterized in detail and the intrinsic pKas of surface silanols are evaluated using the FPMD based vertical energy gap method. The calculated acidity constants reveal that every surface termination shows a bimodal acid-base behavior. It is found that all doubly-protonated forms (i.e. SiOH2) on the three terminations have pKas lower than -2.5, implying that the silanols hardly get protonated in a common pH range. The pKas of surface silanols can be divided into 3 groups. The most acidic silanol is the donor SiOH on the (101̄0)-beta surface (pKa = 4.8), the medium includes the germinal silanol on (101̄0)-alpha and the outer silanol on (101̄1) (pKa = 8.5-9.3) and the least acidic are inner silanols on the (101̄1)-facet, acceptor SiOH on (101̄0)-beta, and the secondly-deprotonated OH (i.e. Si(O-)(OH)) on (101̄0)-alpha (pKa > 11.0). With the pKa values, we discuss the implication for understanding metal cations complexing on quartz surfaces.

  9. Model-building strategies for low-resolution X-ray crystallographic data

    PubMed Central

    Karmali, Anjum M.; Blundell, Tom L.; Furnham, Nicholas

    2009-01-01

    The interpretation of low-resolution X-ray crystallographic data proves to be challenging even for the most experienced crystallographer. Ambiguity in the electron-density map makes main-chain tracing and side-chain assignment difficult. However, the number of structures solved at resolutions poorer than 3.5 Å is growing rapidly and the structures are often of high biological interest and importance. Here, the challenges faced in electron-density interpretation, the strategies that have been employed to overcome them and developments to automate the process are reviewed. The methods employed in model generation from electron microscopy, which share many of the same challenges in providing high-confidence models of macromolecular structures and assemblies, are also considered. PMID:19171966

  10. Crystallographic Analysis of Nucleation at Hardness Indentations in High-Purity Aluminum

    NASA Astrophysics Data System (ADS)

    Xu, Chaoling; Zhang, Yubin; Lin, Fengxiang; Wu, Guilin; Liu, Qing; Juul Jensen, Dorte

    2016-08-01

    Nucleation at Vickers hardness indentations has been studied in high-purity aluminum cold-rolled 12 pct. Electron channeling contrast was used to measure the size of the indentations and to detect nuclei, while electron backscattering diffraction was used to determine crystallographic orientations. It is found that indentations are preferential nucleation sites. The crystallographic orientations of the deformed grains affect the hardness and the nucleation potentials at the indentations. Higher hardness gives increased nucleation probabilities. Orientation relationships between nuclei developed at different indentations within one original grain are analyzed and it is found that the orientation distribution of the nuclei is far from random. It is suggested that it relates to the orientations present near the indentation tips which in turn depend on the orientation of the selected grain in which they form. Finally, possible nucleation mechanisms are briefly discussed.

  11. Mineralogical, crystallographic and morphological characteristics of natural kaolins from the Ivory Coast (West Africa)

    NASA Astrophysics Data System (ADS)

    Sei, J.; Morato, F.; Kra, G.; Staunton, S.; Quiquampoix, H.; Jumas, J. C.; Olivier-Fourcade, J.

    2006-10-01

    Thirteen clay samples from four deposits in the Ivory Coast (West Africa) were studied using X-ray diffraction, thermogravimetric analysis and chemical analysis. Mineralogical, crystallographic and morphological characteristics of these samples are given. Kaolinite is the principal mineral but other minerals are present in small quantities: illite, quartz, anatase and iron oxides (oxides and oxyhydroxides). The crystallographic, morphological and surface characteristics are influenced by the presence of these impurities. In particular, the presence of iron oxides was associated with reduced structural ordering and thermal stability of kaolinite and increased specific surface area. These clays could be used in the ceramics industry to make tiles and bricks, and also in agronomy as supports for chemical fertilizers or for environmental protection by immobilising potentially toxic waste products.

  12. Crystallographic dependence of CO activation on cobalt catalysts: HCP versus FCC.

    PubMed

    Liu, Jin-Xun; Su, Hai-Yan; Sun, Da-Peng; Zhang, Bing-Yan; Li, Wei-Xue

    2013-11-01

    Identifying the structure sensitivity of catalysts in reactions, such as Fischer-Tropsch synthesis from CO and H2 over cobalt catalysts, is an important yet challenging issue in heterogeneous catalysis. Based on a first-principles kinetic study, we find for the first time that CO activation on hexagonal close-packed (HCP) Co not only has much higher intrinsic activity than that of face centered-cubic (FCC) Co but also prefers a different reaction route, i.e., direct dissociation with HCP Co but H-assisted dissociation on the FCC Co. The origin is identified from the formation of various denser yet favorable active sites on HCP Co not available for FCC Co, due to their distinct crystallographic structure and morphology. The great dependence of the activity on the crystallographic structure and morphology of the catalysts revealed here may open a new avenue for better, stable catalysts with maximum mass-specific reactivity.

  13. 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.

  14. 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.

  15. Growth and crystallographic feature-dependent characterization of spinel zinc ferrite thin films by RF sputtering

    PubMed Central

    2013-01-01

    ZnFe2O4 (ZFO) thin films exhibiting varying crystallographic features ((222)-epitaxially, (400)-epitaxially, and randomly oriented films) were grown on various substrates by radio-frequency magnetron sputtering. The type of substrate used profoundly affected the surface topography of the resulting ZFO films. The surface of the ZFO (222) epilayer was dense and exhibited small rectangular surface grains; however, the ZFO (400) epilayer exhibited small grooves. The surface of the randomly oriented ZFO thin film exhibited distinct three-dimensional island-like grains that demonstrated considerable surface roughness. Magnetization-temperature curves revealed that the ZFO thin films exhibited a spin-glass transition temperature of approximately 40 K. The crystallographic orientation of the ZFO thin films strongly affected magnetic anisotropy. The ZFO (222) epitaxy exhibited the strongest magnetic anisotropy, whereas the randomly oriented ZFO thin film exhibited no clear magnetic anisotropy. PMID:24354428

  16. Crystallographically oriented Zn nanocrystals formed in ZnO by Mn{sup +}-implantation

    SciTech Connect

    Li, Y. J.; Zhang, B.; Lu, W.; Wang, Y.; Zou, J.

    2008-09-29

    The nanostructural characteristics of ZnO implanted with Mn{sup +} to doses ranging from 1x10{sup 15} to 1x10{sup 17} cm{sup -2} are systematically studied for both as-implanted and postannealed cases. The detailed structural characterizations confirmed that the Mn{sup +} implantation and postannealing result in (1) the formation of crystallographically orientated Zn nanocrystals in the ZnO matrix and (2) Mn atoms occupy the Zn sites in ZnO.

  17. In Situ Formation of Crystallographically Oriented Semiconductor Nanowire Arrays via Selective Vaporization for Optoelectronic Applications.

    PubMed

    Huang, Xing; Yu, Yongqiang; Jones, Travis; Fan, Hua; Wang, Lei; Xia, Jing; Wang, Zhu-Jun; Shao, Li-Dong; Meng, Xiang-Min; Willinger, Marc-Georg

    2016-09-01

    Direct transformation of bulk crystals to single-crystalline crystallographically oriented semiconductor nanowire arrays is presented. Real-time imaging during in situ environmental scanning electron microscopy experiment clearly demonstrates that the nanowire arrays form through a selective vaporization process with respect to the crystallography of wurtzite crystals. Due to the high quality of the prepared semiconductor nanowire arrays, photodetectors constructed from them can present superior optoelectronic performances. PMID:27373221

  18. On the importance of crystallographic texture in the biocompatibility of titanium based substrate.

    PubMed

    Hoseini, Majid; Bocher, Philippe; Shahryari, Arash; Azari, Fereshteh; Szpunar, Jerzy A; Vali, Hojatollah

    2014-10-01

    The role of grain size and crystallographic orientation on the biocompatibility of commercially pure titanium was investigated. Samples, with significant differences in crystallographic texture and average grain size (from 0.4 to 40 µm) were produced by equal channel angular pressing (ECAP) and post deformation annealing. X-ray diffraction and electron back scattered diffraction (EBSD) were used to evaluate differences in texture and microstructural characteristics. The titanium oxide film present on the surface of the samples was analyzed to determine the oxidation state of titanium and the chemical bonds between oxygen and titanium using X-ray photoelectron spectroscopy (XPS). Biocompatibility experiments were conducted using MC3T3 preosteoblast cells. Cell attachment was found to be texture-sensitive, where the number of attached cells was higher on the samples with higher number of (0002) planes exposed to the surface, regardless of the grain size. A relationship was also found between the titanium oxide species formed on the surface and the crystallographic texture underneath. The surface texture consisting of more densely packed basal planes promote the formation of Ti-OH on the surface, which in turn, enhances the cell-substrate interactions. These surface characteristics are deemed responsible for the observed difference in cell attachment behaviour of surfaces with different textures. Finally, it is inferred that texture, rather than the grain size, plays the major role in controlling the surface biocompatibility of biomedical devices fabricated from pure metallic titanium.

  19. Model-building strategies for low-resolution X-ray crystallographic data

    SciTech Connect

    Karmali, Anjum M.; Blundell, Tom L.; Furnham, Nicholas

    2009-02-01

    Interpretation of low-resolution X-ray crystallographic data can prove to be a difficult task. The challenges faced in electron-density interpretation, the strategies that have been employed to overcome them and developments to automate the process are reviewed. The interpretation of low-resolution X-ray crystallographic data proves to be challenging even for the most experienced crystallographer. Ambiguity in the electron-density map makes main-chain tracing and side-chain assignment difficult. However, the number of structures solved at resolutions poorer than 3.5 Å is growing rapidly and the structures are often of high biological interest and importance. Here, the challenges faced in electron-density interpretation, the strategies that have been employed to overcome them and developments to automate the process are reviewed. The methods employed in model generation from electron microscopy, which share many of the same challenges in providing high-confidence models of macromolecular structures and assemblies, are also considered.

  20. Abundance of jackfruit (Artocarpus heterophyllus) affects group characteristics and use of space by golden-headed lion tamarins (Leontopithecus chrysomelas) in Cabruca agroforest.

    PubMed

    Oliveira, Leonardo C; Neves, Leonardo G; Raboy, Becky E; Dietz, James M

    2011-08-01

    Cabruca is an agroforest of cacao trees shaded by native forest trees. It is the predominant vegetation type throughout eastern part of the range of the golden-headed lion tamarins, Leontopithecus chrysomelas, an endangered primate endemic to Atlantic Forest. Understanding how lion tamarins use this agroforest is a conservation priority. To address this question, we documented the diet, home range size, group sizes and composition, density, number of litters and body condition of lion tamarins living in cabruca, and other habitats. Jackfruit, Artocarpus heterophyllus, was the most used species used by lion tamarins in cabruca and was widely available and used throughout the year. In cabruca, home range size was the smallest (22-28 ha) and density of lion tamarins was the highest (1.7 ind/ha) reported for the species. Group size averaged 7.4 individuals and was not significantly different among the vegetation types. In cabruca, groups produced one or two litters a year, and all litters were twins. Adult males in cabruca were significantly heavier than males in primary forest. Our study is the first to demonstrate that breeding groups of golden-headed lion tamarins can survive and reproduce entirely within cabruca agroforest. Jackfruit proved to be a keystone resource for lion tamarins in cabruca, and bromeliads were important as an animal prey foraging microhabitat. In cases where cabruca contains concentrated resources, such as jackfruit and bromeliads, lion tamarins may not only survive and reproduce but may fare better than in other forest types, at least for body condition and reproduction.

  1. 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

  2. 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.

  3. 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).

  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

  5. X-ray Crystallographic Structures of a Trimer, Dodecamer, and Annular Pore Formed by an Aβ17-36 β-Hairpin.

    PubMed

    Kreutzer, Adam G; Hamza, Imane L; Spencer, Ryan K; Nowick, James S

    2016-04-01

    High-resolution structures of oligomers formed by the β-amyloid peptide Aβ are needed to understand the molecular basis of Alzheimer's disease and develop therapies. This paper presents the X-ray crystallographic structures of oligomers formed by a 20-residue peptide segment derived from Aβ. The development of a peptide in which Aβ17-36 is stabilized as a β-hairpin is described, and the X-ray crystallographic structures of oligomers it forms are reported. Two covalent constraints act in tandem to stabilize the Aβ17-36 peptide in a hairpin conformation: a δ-linked ornithine turn connecting positions 17 and 36 to create a macrocycle and an intramolecular disulfide linkage between positions 24 and 29. An N-methyl group at position 33 blocks uncontrolled aggregation. The peptide readily crystallizes as a folded β-hairpin, which assembles hierarchically in the crystal lattice. Three β-hairpin monomers assemble to form a triangular trimer, four trimers assemble in a tetrahedral arrangement to form a dodecamer, and five dodecamers pack together to form an annular pore. This hierarchical assembly provides a model, in which full-length Aβ transitions from an unfolded monomer to a folded β-hairpin, which assembles to form oligomers that further pack to form an annular pore. This model may provide a better understanding of the molecular basis of Alzheimer's disease at atomic resolution.

  6. 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.

  7. Design of a back-illuminated, crystallographically etched, silicon-on-sapphire avalanche photodiode with monolithically integrated microlens, for dual-mode passive & active imaging arrays

    NASA Astrophysics Data System (ADS)

    Stern, Alvin G.; Cole, Daniel C.

    2008-12-01

    There is a growing need in space and environmental research applications for dual-mode, passive and active 2D and 3D ladar imaging methods. To fill this need, an advanced back-illuminated avalanche photodiode (APD) design is presented based on crystallographically etched (100) epitaxial silicon on R-plane sapphire (SOS), enabling single photon sensitive, solid-state focal plane arrays (FPAs) with wide dynamic range, supporting passive and active imaging capability in a single FPA. When (100) silicon is properly etched with KOH:IPA:H2O solution through a thermally grown oxide mask, square based pyramidal frustum or mesa arrays result with the four mesa sidewalls of the APD formed by (111) silicon planes that intersect the (100) planes at a crystallographic angle, Φc = 54.7°. The APD device is fabricated in the mesa using conventional silicon processing technology. Detectors are back-illuminated through light focusing microlenses fabricated in the thinned, AR-coated sapphire substrate. The APDs share a common, front-side anode contact, made locally at the base of each device mesa. A low resistance (Al) or (Cu) metal anode grid fills the space between pixels and also inhibits optical cross-talk. SOS-APD arrays are indium bump-bonded to CMOS readout ICs to produce hybrid FPAs. The quantum efficiency for the square 27 µm pixels exceeds 50% for 250 nm < λ < 400 nm and exceeds 80% for 400 nm < λ < 700 nm. The sapphire microlenses compensate detector quantum efficiency loss resulting from the mesa geometry and yield 100% sensitive-area-fill-factor arrays, limited in size only by the wafer diameter.

  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. Mathematical aspects of molecular replacement. II. Geometry of motion spaces.

    PubMed

    Chirikjian, Gregory S; Yan, Yan

    2012-03-01

    Molecular replacement (MR) is a well established computational method for phasing in macromolecular crystallography. In MR searches, spaces of motions are explored for determining the appropriate placement of rigid models of macromolecules in crystallographic asymmetric units. In the first paper of this series, it was shown that this space of motions, when endowed with an appropriate composition operator, forms an algebraic structure called a quasigroup. In this second paper, the geometric properties of these MR search spaces are explored and analyzed. This analysis includes the local differential geometry, global geometry and symmetry properties of these spaces.

  10. Group B and F Beta Streptococcus Necrotizing Infection-Surgical Challenges with a Deep Central Plantar Space Abscess A Diabetic Limb Salvage Case Report.

    PubMed

    Mendivil, Jason M; Jolley, David; Walters, Jodi; Dancho, Jim; Martin, Billy

    2016-05-01

    We present the case of a 66-year-old, type II diabetic male with a deep wound to the plantar-lateral aspect of his right hallux. On examination, the central plantar compartment of his right foot was moderately erythematous and tender on palpation. After obtaining a deep wound culture, treatment was complicated by a progression of a group B and F beta streptococcus, necrotizing infection. The patient underwent a right hallux amputation, followed by a plantar medial incision for drainage of an abscess to the medial and central plantar compartments of the foot. Due to the extent and limb threat of the infection, the patient ultimately underwent a transmetatarsal amputation. Advanced healing modalities were also employed to decrease wound healing times, which allowed the patient to achieve early weightbearing and return to activities of daily living. This study depicts how the astute podiatric surgeon needs to make a decision in a timely manner to surgically debride all nonviable and necrotic tissue in order to minimize further amputation and preserve foot function.

  11. EULER-POINCARÉ Flows on the Loop Bott-Virasoro Group and Space of Tensor Densities and (2 + 1)-DIMENSIONAL Integrable Systems

    NASA Astrophysics Data System (ADS)

    Guha, Partha

    Following the work of Ovsienko and Roger ([54]), we study loop Virasoro algebra. Using this algebra, we formulate the Euler-Poincaré flows on the coadjoint orbit of loop Virasoro algebra. We show that the Calogero-Bogoyavlenskii-Schiff equation and various other (2 + 1)-dimensional Korteweg-deVries (KdV) type systems follow from this construction. Using the right invariant H1 inner product on the Lie algebra of loop Bott-Virasoro group, we formulate the Euler-Poincaré framework of the (2 + 1)-dimensional of the Camassa-Holm equation. This equation appears to be the Camassa-Holm analogue of the Calogero-Bogoyavlenskii-Schiff type (2 + 1)-dimensional KdV equation. We also derive the (2 + 1)-dimensional generalization of the Hunter-Saxton equation. Finally, we give an Euler-Poincaré formulation of one-parameter family of (1 + 1)-dimensional partial differential equations, known as the b-field equations. Later, we extend our construction to algebra of loop tensor densities to study the Euler-Poincaré framework of the (2 + 1)-dimensional extension of b-field equations.

  12. Crystallization and preliminary X-ray crystallographic analysis of Sulfolobus solfataricus thioredoxin reductase

    PubMed Central

    Ruggiero, Alessia; Ruocco, Maria Rosaria; Grimaldi, Pasquale; Arcari, Paolo; Masullo, Mariorosario; Zagari, Adriana; Vitagliano, Luigi

    2005-01-01

    A thermostable thioredoxin reductase isolated from Sulfolobus solfataricus (SsTrxR) has been successfully crystallized in the absence and in the presence of NADP. Two different crystal forms have been obtained. Crystals of the form that yields higher resolution data (1.8 Å) belong to space group P212121, with unit-cell parameters a = 76.77, b = 120.68, c = 126.85 Å. The structure of the enzyme has been solved by MAD methods using the anomalous signal from the Se atoms of selenomethionine-labelled SsTrxR. PMID:16511192

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

    PubMed

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

    2009-04-01

    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 approximately 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 P4(1), with two molecules per asymmetric unit. Diffraction data were collected to a resolution of 2.6 A.

  14. 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

  15. Preliminary X-ray crystallographic study of cyanase from Escherichia coli.

    PubMed

    Kim, K H; Honzatko, R B; Little, R M; Anderson, P M

    1987-11-01

    Cyanase, an oligomeric enzyme of Escherichia coli that catalyzes the decomposition of cyanate to ammonia and bicarbonate, crystallizes in the space group P1 with unit cell parameters a = 85.96 A, b = 83.17 A, c = 83.28 A, alpha = 110.29 degrees, beta = 118.29 degrees and gamma = 72.40 degrees. Crystals diffract to a resolution of at least 2.5 A. The crystal data, in conjunction with a subunit molecular weight of 17,008, suggest that two oligomers are in the asymmetric unit of the crystal and that eight subunits comprise a single oligomer.

  16. 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, α = β = 90, γ = 120°, and diffracted to a resolution of 3.3 Å.

  17. Application of combined EBSD and 3D-SEM technique on crystallographic facet analysis of steel at low temperature.

    PubMed

    Mohseni, P; Solberg, J K; Karlsen, M; Akselsen, O M; Ostby, E

    2013-07-01

    Electron backscatter diffraction has been increasingly used to identify the crystallographic planes and orientation of cleavage facets with respect to the rolling direction in fracture surfaces. The crystallographic indices of cleavage planes can be determined either directly from the fracture surface or indirectly from metallographic sections perpendicular to the plane of the fracture surface. A combination of electron backscatter diffraction and 3D scanning electron microscopy imaging technique has been modified to determine crystallographic facet orientations. The main purpose of this work has been to identify the macroscopic crystallographic orientations of cleavage facets in the fracture surfaces of weld heat affected zones in a well-known steel fractured at low temperatures. The material used for the work was an American Petroleum Institute (API) X80 grade steel developed for applications at low temperatures, and typical heat affected zone microstructures were obtained by carrying out weld thermal simulation. The fracture toughness was measured at different temperatures (0°C, -30°C, -60°C and -90°C) by using Crack Tip Opening Displacement testing. Fracture surfaces and changes in microstructure were analyzed by scanning electron microscopy and light microscopy. Crystallographic orientations were identified by electron backscatter diffraction, indirectly from a polished section perpendicular to the major fracture surface of the samples. Computer assisted 3D imaging was used to measure the angles between the cleavage facets and the adjacent polished surface, and then these angles were combined with electron backscatter diffraction measurements to determine the macroscopic crystallographic planes of the facets. The crystallographic indices of the macroscopic cleavage facet planes were identified to be {100}, {110}, {211} and {310} at all temperatures. PMID:23692572

  18. Application of combined EBSD and 3D-SEM technique on crystallographic facet analysis of steel at low temperature.

    PubMed

    Mohseni, P; Solberg, J K; Karlsen, M; Akselsen, O M; Ostby, E

    2013-07-01

    Electron backscatter diffraction has been increasingly used to identify the crystallographic planes and orientation of cleavage facets with respect to the rolling direction in fracture surfaces. The crystallographic indices of cleavage planes can be determined either directly from the fracture surface or indirectly from metallographic sections perpendicular to the plane of the fracture surface. A combination of electron backscatter diffraction and 3D scanning electron microscopy imaging technique has been modified to determine crystallographic facet orientations. The main purpose of this work has been to identify the macroscopic crystallographic orientations of cleavage facets in the fracture surfaces of weld heat affected zones in a well-known steel fractured at low temperatures. The material used for the work was an American Petroleum Institute (API) X80 grade steel developed for applications at low temperatures, and typical heat affected zone microstructures were obtained by carrying out weld thermal simulation. The fracture toughness was measured at different temperatures (0°C, -30°C, -60°C and -90°C) by using Crack Tip Opening Displacement testing. Fracture surfaces and changes in microstructure were analyzed by scanning electron microscopy and light microscopy. Crystallographic orientations were identified by electron backscatter diffraction, indirectly from a polished section perpendicular to the major fracture surface of the samples. Computer assisted 3D imaging was used to measure the angles between the cleavage facets and the adjacent polished surface, and then these angles were combined with electron backscatter diffraction measurements to determine the macroscopic crystallographic planes of the facets. The crystallographic indices of the macroscopic cleavage facet planes were identified to be {100}, {110}, {211} and {310} at all temperatures.

  19. 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.

  20. Crystallographic dependence of photocatalytic activity of WO3 thin films prepared by molecular beam epitaxy.

    PubMed

    Li, Guoqiang; Varga, Tamas; Yan, Pengfei; Wang, Zhiguo; Wang, Chongmin; Chambers, Scott A; Du, Yingge

    2015-06-21

    We investigated the impact of crystallographic orientation on the photocatalytic activity of single crystalline WO3 thin films prepared by molecular beam epitaxy on the photodegradation of rhodamine B (RhB). A clear effect is observed, with (111) being the most reactive surface, followed by (110) and (001). Photoreactivity is directly correlated with the surface free energy determined by density functional theory calculations. The RhB photodegradation mechanism is found to involve hydroxyl radicals in solution formed from photo-generated holes and differs from previous studies performed on nanoparticles and composites.

  1. Blocks and residual stresses in sapphire rods of different crystallographic orientations grown by the Stepanov method

    SciTech Connect

    Krymov, V. M. Nosov, Yu. G.; Bakholdin, S. I.; Maslov, V. N.; Shul’pina, I. L.

    2015-05-15

    The formation of blocks in shaped sapphire rods of two crystallographic orientations has been investigated. It is shown that, when growth occurs in the direction of the optical c axis, blocks are formed with a higher probability than in the case of growth in the a direction. A model of formation of blocks in rods of different orientations is proposed. The distribution of residual stresses over sapphire rod cross sections is measured by conoscopy. It is found that stresses increase from the middle of a rod to its periphery and reach 20 MPa.

  2. ``Crystallographic'' holes: new insights for a beneficial structural feature for photocatalytic applications

    NASA Astrophysics Data System (ADS)

    Vajda, Krisztina; Kása, Zsolt; Dombi, András; Németh, Zoltán; Kovács, Gábor; Danciu, Virginia; Radu, Teodora; Ghica, Corneliu; Baia, Lucian; Hernádi, Klára; Pap, Zsolt

    2015-03-01

    One of the most fundamental aspects of the heterogeneous catalysis field is the manipulation of the catalysts' activity. In photocatalysis this is carried out by maximizing the right crystal plane of a semiconductor oxide. Until now, most of the papers have achieved this by a combination of different oxides, with noble metals and sometimes with carbon nanomaterials. In this work MWCNTs (multiwalled carbon nanotubes) were applied as ``crystallization promoters'' in a very simple, safe, one-step hydrothermal method. By this method TiO2 nano/micro crystals with exposed {001} facets were obtained in the first step. The next episode in the crystal manipulation ``saga'' was the modification of the (001) crystallographic plane's structure by creating ordered/own faceted ``crystallographic holes''. These elements are capable of further enhancing the obtained activity of titania microcrystals to a higher extent, as shown by the UV driven photocatalytic phenol degradation experiments. The appearance of the holes was ``provoked'' by simple calcination and their presence and influence were demonstrated by XPS and HRTEM.One of the most fundamental aspects of the heterogeneous catalysis field is the manipulation of the catalysts' activity. In photocatalysis this is carried out by maximizing the right crystal plane of a semiconductor oxide. Until now, most of the papers have achieved this by a combination of different oxides, with noble metals and sometimes with carbon nanomaterials. In this work MWCNTs (multiwalled carbon nanotubes) were applied as ``crystallization promoters'' in a very simple, safe, one-step hydrothermal method. By this method TiO2 nano/micro crystals with exposed {001} facets were obtained in the first step. The next episode in the crystal manipulation ``saga'' was the modification of the (001) crystallographic plane's structure by creating ordered/own faceted ``crystallographic holes''. These elements are capable of further enhancing the obtained activity of

  3. 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.

  4. Trapping of Oxygen Vacancies at Crystallographic Shear Planes in Acceptor-Doped Pb-Based Ferroelectrics.

    PubMed

    Batuk, Dmitry; Batuk, Maria; Tsirlin, Alexander A; Hadermann, Joke; Abakumov, Artem M

    2015-12-01

    The defect chemistry of the ferroelectric material PbTiO3 after doping with Fe(III) acceptor ions is reported. Using advanced transmission electron microscopy and powder X-ray and neutron diffraction, we demonstrate that even at concentrations as low as circa 1.7% (material composition approximately ABO2.95), the oxygen vacancies are trapped into extended planar defects, specifically crystallographic shear planes. We investigate the evolution of these defects upon doping and unravel their detailed atomic structure using the formalism of superspace crystallography, thus unveiling their role in nonstoichiometry in the Pb-based perovskites.

  5. Use of Bayesian Inference in Crystallographic Structure Refinement via Full Diffraction Profile Analysis

    PubMed Central

    Fancher, Chris M.; Han, Zhen; Levin, Igor; Page, Katharine; Reich, Brian J.; Smith, Ralph C.; Wilson, Alyson G.; Jones, Jacob L.

    2016-01-01

    A Bayesian inference method for refining crystallographic structures is presented. The distribution of model parameters is stochastically sampled using Markov chain Monte Carlo. Posterior probability distributions are constructed for all model parameters to properly quantify uncertainty by appropriately modeling the heteroskedasticity and correlation of the error structure. The proposed method is demonstrated by analyzing a National Institute of Standards and Technology silicon standard reference material. The results obtained by Bayesian inference are compared with those determined by Rietveld refinement. Posterior probability distributions of model parameters provide both estimates and uncertainties. The new method better estimates the true uncertainties in the model as compared to the Rietveld method. PMID:27550221

  6. Expression, purification, crystallization and preliminary crystallographic analysis of the PAB0955 gene product

    PubMed Central

    Gras, Stéphanie; Fernandez, Bernard; Chaumont, Valérie; Carpentier, Philippe; Armengaud, Jean; Housset, Dominique

    2005-01-01

    PAB0955 from Pyrococcus abyssi is a prototype of a new Walker-type ATPase/GTPase conserved in archaea and eukaryota but not found in bacteria. PAB0955 has been expressed, purified and crystallized, and it has been shown that this thermostable protein is dimeric in reductive conditions. Crystals have been obtained either without nucleotide or in the presence of GDP or GTPγS. Preliminary X-ray crystallographic data up to 2.08 Å resolution have been collected from these crystals. PMID:16510996

  7. Regularities of crystallographic texture formation in cladding tubes from Zr-based alloys during their production

    NASA Astrophysics Data System (ADS)

    Isaenkova, M.; Perlovich, Yu; Fesenko, V.

    2016-04-01

    This paper summarizes researches of the authors, which are directed on the development of the methodological basis of X-ray studies in the materials science of zirconium and on the systematization of new experimental results obtained using developed methods. The paper describes regularities of the formation of the crystallographic texture and the substructure inhomogeneity of cladding tubes from zirconium alloys at various stages of their manufacturing, i.e. during hot and cold deformation, recrystallization, phase transformations and interactions of the above processes.

  8. Use of Bayesian Inference in Crystallographic Structure Refinement via Full Diffraction Profile Analysis.

    PubMed

    Fancher, Chris M; Han, Zhen; Levin, Igor; Page, Katharine; Reich, Brian J; Smith, Ralph C; Wilson, Alyson G; Jones, Jacob L

    2016-01-01

    A Bayesian inference method for refining crystallographic structures is presented. The distribution of model parameters is stochastically sampled using Markov chain Monte Carlo. Posterior probability distributions are constructed for all model parameters to properly quantify uncertainty by appropriately modeling the heteroskedasticity and correlation of the error structure. The proposed method is demonstrated by analyzing a National Institute of Standards and Technology silicon standard reference material. The results obtained by Bayesian inference are compared with those determined by Rietveld refinement. Posterior probability distributions of model parameters provide both estimates and uncertainties. The new method better estimates the true uncertainties in the model as compared to the Rietveld method. PMID:27550221

  9. Purification, crystallization and preliminary crystallographic analysis of Streptococcus pyogenes laminin-binding protein Lbp

    SciTech Connect

    Linke, Christian; Caradoc-Davies, Tom T.; Proft, Thomas; Baker, Edward N.

    2008-02-01

    The S. pyogenes laminin-binding protein Lbp, which is essential for adhesion to human laminin, has been expressed, purified and crystallized. The laminin-binding protein Lbp (Spy2007) from Streptococcus pyogenes (a group A streptococcus) mediates adhesion to the human basal lamina glycoprotein laminin. Accordingly, Lbp is essential in in vitro models of cell adhesion and invasion. However, the molecular and structural basis of laminin binding by bacteria remains unknown. Therefore, the lbp gene has been cloned for recombinant expression in Escherichia coli. Lbp has been purified and crystallized from 30%(w/v) PEG 1500 by the sitting-drop vapour-diffusion method. The crystals belonged to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 42.62, b = 92.16, c = 70.61 Å, β = 106.27°, and diffracted to 2.5 Å resolution.

  10. Crystallization and preliminary X-ray crystallographic analysis of peptide deformylase from Thermus thermophilus HB8.

    PubMed

    Kamo, Masayuki; Kudo, Norio; Lee, Woo Cheol; Motoshima, Hiroyuki; Tanokura, Masaru

    2004-07-01

    Peptide deformylase (PDF) is responsible for cleaving the formyl group at the N-terminus of nascent polypeptide chains in eubacteria and is essential to bacterial cell viability. A recombinant PDF of the thermophilic bacterium Thermus thermophilus HB8 has been crystallized by the hanging-drop vapour-diffusion method using PEG 4000 as a precipitant. The crystals belonged to the tetragonal space group P4(1) or P4(3), with unit-cell parameters a = b = 62.58, c = 105.27 A, and are most likely to contain two molecules in an asymmetric unit, giving a crystal volume per protein weight (V(M)) of 2.3 A(3) Da(-1) and a solvent content of 46.7%.

  11. Expression, crystallization and preliminary X-ray crystallographic analysis of alcohol dehydrogenase (ADH) from Kangiella koreensis.

    PubMed

    Ngo, Ho-Phuong-Thuy; Hong, Seung-Hye; Hong, Myoung-Ki; Pham, Tan-Viet; Oh, Deok-Kun; Kang, Lin-Woo

    2013-09-01

    Alcohol dehydrogenases (ADHs) are a group of dehydrogenase enzymes that facilitate the interconversion between alcohols and aldehydes or ketones with the reduction of NAD(+) to NADH. In bacteria, some alcohol dehydrogenases catalyze the opposite reaction as part of fermentation to ensure a constant supply of NAD(+). The adh gene from Kangiella koreensis was cloned and the protein (KkADH) was expressed, purified and crystallized. A KkADH crystal diffracted to 2.5 Å resolution and belonged to the monoclinic space group P2(1), with unit-cell parameters a = 94.1, b = 80.9, c = 115.6 Å, β = 111.9°. Four monomers were present in the asymmetric unit, with a corresponding VM of 2.55 Å(3) Da(-1) and a solvent content of 51.8%.

  12. Expression, crystallization and preliminary X-ray crystallographic analysis of alcohol dehydrogenase (ADH) from Kangiella koreensis

    PubMed Central

    Ngo, Ho-Phuong-Thuy; Hong, Seung-Hye; Hong, Myoung-Ki; Pham, Tan-Viet; Oh, Deok-Kun; Kang, Lin-Woo

    2013-01-01

    Alcohol dehydrogenases (ADHs) are a group of dehydrogenase enzymes that facilitate the interconversion between alcohols and aldehydes or ketones with the reduction of NAD+ to NADH. In bacteria, some alcohol dehydrogenases catalyze the opposite reaction as part of fermentation to ensure a constant supply of NAD+. The adh gene from Kangiella koreensis was cloned and the protein (KkADH) was expressed, purified and crystallized. A KkADH crystal diffracted to 2.5 Å resolution and belonged to the monoclinic space group P21, with unit-cell parameters a = 94.1, b = 80.9, c = 115.6 Å, β = 111.9°. Four monomers were present in the asymmetric unit, with a corresponding V M of 2.55 Å3 Da−1 and a solvent content of 51.8%. PMID:23989158

  13. Recombinant bovine uteroglobin at 1.6 Å resolution: a preliminary X-ray crystallographic analysis

    SciTech Connect

    Decken, Victoria von der; Delbrück, Heinrich; Herrler, Andreas; Beier, Henning M.; Fischer, Rainer; Hoffmann, Kurt M. V.

    2005-05-01

    The crystallization of recombinant bovine uteroglobin. Uteroglobin (UG) is a conserved protein which is induced by progesterone and secreted by the epithelia of various mammalian reproductive and respiratory organs. Recombinant bovine uteroglobin (recbUG), consisting of 80 amino acids with a C-terminal His{sub 6} tag, was overexpressed in Escherichia coli and purified. The protein was crystallized in two geometric forms, rhomboid and cuneate (wedge-shaped), by the hanging-drop vapour-diffusion method at 295 K. The rhomboid crystals diffracted to a maximum resolution of 1.6 Å using synchrotron radiation. These crystals belong to space group P2{sub 1}2{sub 1}2, with unit-cell parameters a = 81.42, b = 82.82, c = 45.26 Å, and contain four monomers per asymmetric unit. The cuneate crystals diffracted to 2.35 Å resolution using a rotating-anode generator. These crystals belong to space group C222{sub 1}, with unit-cell parameters a = 43.39, b = 93.94, c = 77.30 Å, and contain two molecules per asymmetric unit.

  14. Single-stranded DNA bound to bacterial cold-shock proteins: preliminary crystallographic and Raman analysis.

    PubMed

    Bienert, Ralf; Zeeb, Markus; Dostál, Lubomir; Feske, Anette; Magg, Christine; Max, Klaas; Welfle, Heinz; Balbach, Jochen; Heinemann, Udo

    2004-04-01

    The cold-shock response has been described for several bacterial species. It is characterized by distinct changes in intracellular protein patterns whereby a set of cold-shock-inducible proteins become abundant. The major cold-shock proteins of Bacillus subtilis (Bs-CspB) and Bacillus caldolyticus (Bc-Csp) are small oligonucleotide/oligosaccharide-binding (OB) fold proteins that have been described as binding single-stranded nucleic acids. Bs-CspB (Mr = 7365) and Bc-Csp (Mr = 7333) were crystallized in the presence of the deoxyhexanucleotide (dT)6. Crystals of (dT)6 with Bs-CspB grew in the orthorhombic space group C222(1), with unit-cell parameters a = 49.0, b = 53.2, c = 77.0 A. Crystals with Bc-Csp grew in the primitive orthorhombic space group P2(1)2(1)2, with unit-cell parameters a = 74.3, b = 64.9, c = 31.2 A. These crystals diffract to maximal resolutions of 1.78 and 1.29 A, respectively. The presence of protein and DNA in the crystals was demonstrated by Raman spectroscopy.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Influence of crystallographic orientation and anisotropy on Kapitza conductance via classical molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Duda, J. C.; Kimmer, C. J.; Soffa, W. A.; Zhou, X. W.; Jones, R. E.; Hopkins, P. E.

    2012-11-01

    We investigate the influence of crystallographic orientation and anisotropy on local phonon density of states, phonon transmissivity, and Kapitza conductance at interfaces between Lennard-Jones solids via classical molecular dynamics simulations. In agreement with prior works, we find that the Kapitza conductance at an interface between two face-centered cubic materials is independent of crystallographic orientation. On the other hand, at an interface between a face-centered cubic material and a tetragonal material, the Kapitza conductance is strongly dependent on the relative orientation of the tetragonal material, albeit this dependence is subject to the overlap in vibrational spectra of the cubic and tetragonal materials. Furthermore, we show that interactions between acoustic phonons in the cubic material and optical phonons in the tetragonal material can lead to the interface exhibiting greater "thermal anisotropy" as compared to that of the constituent materials. Finally, it is noted that the relative match or mismatch between the Debye temperatures of two materials comprising an interface does not serve an accurate gauge of the efficiency of interfacial thermal transport when those materials have different crystal structures.

  20. 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.