Citations
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Vibrational properties of silicates: A cluster model able to reproduce the effect of “SiO4” polymerization on Raman intensities
Vanessa Labet,Philippe Colomban +1 more
TL;DR: In this article, an ensemble of ten silicate clusters is examined using density functional theory as a potential model to study the effect of polymerization of the SiO4 units on Raman intensities of silicates (crystalline and amorphous).
Journal ArticleDOI
Atomic Level Characterization of the Nonproton Ligand-sensing Domain of ASIC3 Channels *
TL;DR: A range of complementary techniques provide independent evidence for the structural details of the GMQ-sensing domain at atomic level, laying the foundation for further investigations of endogenous nonproton ligands and gating mechanisms of the ASIC3 channels.
Journal ArticleDOI
First spin-resolved electron distributions in crystals from combined polarized neutron and X-ray diffraction experiments
M. Deutsch,M. Deutsch,Béatrice Gillon,Nicolas Claiser,Jean-Michel Gillet,Claude Lecomte,Mohamed Souhassou +6 more
TL;DR: A method to map spin-resolved electron distribution from combined polarized neutron and X-ray diffraction is described and applied for the first time to a molecular magnet and it is shown that spin up density is 5% more contracted than spin down density.
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Radiation damage in room-temperature data acquisition with the PILATUS 6M pixel detector
TL;DR: Observations of the dose-rate effect in continuous X-ray diffraction data acquisition at room temperature are presented.
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Transformations for monoclinic crystal symmetry in texture analysis
TL;DR: In this article, the relationship between the Cartesian crystal coordinate system and the unit cell is unambiguously defined and a uniform convention is desirable, not only for texture analysis but also for calculations of physical properties of materials with preferred orientation.
References
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The Protein Data Bank
Helen M. Berman,John D. Westbrook,Zukang Feng,Gary L. Gilliland,Talapady N. Bhat,Helge Weissig,Ilya N. Shindyalov,Philip E. Bourne +7 more
TL;DR: The goals of the PDB are described, the systems in place for data deposition and access, how to obtain further information and plans for the future development of the resource are described.
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Crystal structure refinement with SHELXL
TL;DR: New features added to the refinement program SHELXL since 2008 are described and explained.
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Coot: model-building tools for molecular graphics.
Paul Emsley,Kevin Cowtan +1 more
TL;DR: CCP4mg is a project that aims to provide a general-purpose tool for structural biologists, providing tools for X-ray structure solution, structure comparison and analysis, and publication-quality graphics.
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PHENIX: a comprehensive Python-based system for macromolecular structure solution
Paul D. Adams,Paul D. Adams,Pavel V. Afonine,Gábor Bunkóczi,Vincent B. Chen,Ian W. Davis,Nathaniel Echols,Jeffrey J. Headd,Li-Wei Hung,Gary J. Kapral,Ralf W. Grosse-Kunstleve,Airlie J. McCoy,Nigel W. Moriarty,Robert D. Oeffner,Randy J. Read,David S. Richardson,Jane S. Richardson,Thomas C. Terwilliger,Peter H. Zwart +18 more
TL;DR: The PHENIX software for macromolecular structure determination is described and its uses and benefits are described.
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Phaser crystallographic software
Airlie J. McCoy,Ralf W. Grosse-Kunstleve,Paul D. Adams,Martyn Winn,Laurent C. Storoni,Randy J. Read +5 more
TL;DR: A description is given of Phaser-2.1: software for phasing macromolecular crystal structures by molecular replacement and single-wavelength anomalous dispersion phasing.