Citations
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Breaking the indexing ambiguity in serial crystallography.
W. Brehm,Kay Diederichs +1 more
TL;DR: Two algorithms have been designed for assembling complete data sets by clustering those snapshots that are indexed in the same way, and they have been tested using 15,445 snapshots from photosystem I and enabled the construction of complete data set in the correct space group P63 instead of (twinned) P6322 that researchers have been forced to use previously.
Journal ArticleDOI
A molecular viewer for the analysis of TLS rigid-body motion in macromolecules.
Jay Painter,Ethan A. Merritt +1 more
TL;DR: A molecular viewer, TLSView, is introduced using OpenGL and based on the mmLib library for describing and manipulating macromolecular structural models and may be used as an interactive tool to display and interpret inter-domain or other motions in protein structural models.
Journal ArticleDOI
The distribution of intervariant crystallographic planes in a lath martensite using five macroscopic parameters
TL;DR: In this article, electron backscatter diffraction analysis was employed to compute the closest orientation relationship and the distribution of intervariant boundary character in a lath martensitic microstructure.
Journal ArticleDOI
Cross-plane thermal properties of transition metal dichalcogenides
Christopher Muratore,Vikas Varshney,Jaime J. Gengler,Jianjun Hu,John E. Bultman,Timothy M. Smith,Patrick J. Shamberger,Bo Qiu,Xiulin Ruan,Ajit K. Roy,Andrey A. Voevodin +10 more
TL;DR: In this article, the thermal properties of hexagonal transition metal dichalcogenide compounds with different average atomic masses but equivalent microstructures were compared to bulk crystals, revealing a >10 fold reduction in thin film thermal conductivity.
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A novel structural form of MIL-53 observed for the scandium analogue and its response to temperature variation and CO2 adsorption
John P. S. Mowat,Valerie R. Seymour,John M. Griffin,Stephen P. Thompson,Alexandra M. Z. Slawin,David Fairen-Jimenez,Tina Düren,Sharon E. Ashbrook,Paul A. Wright +8 more
TL;DR: The scandium analogue of the flexible terephthalate MIL-53 yields a novel closed pore structure upon removal of guest molecules which has unusual thermal behaviour and stepwise opening during CO(2) adsorption.
References
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Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.