Citations
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Journal ArticleDOI
A short history of SHELX
TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
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.
Journal ArticleDOI
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.
References
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Journal ArticleDOI
Performance of single-photon-counting PILATUS detector modules
P. Kraft,Anna Bergamaschi,Ch. Broennimann,Roberto Dinapoli,E. F. Eikenberry,B. Henrich,Ian Johnson,Aldo Mozzanica,Christian M. Schlepütz,Philip R. Willmott,Bernd Schmitt +10 more
TL;DR: Characterization of PILATUS single-photon-counting X-ray detector modules regarding charge sharing, energy resolution and rate capability is presented and the performance of the detector was tested with surface diffraction experiments at the synchrotron.
Journal ArticleDOI
A third blind test of crystal structure prediction
Graeme M. Day,W. D. S. Motherwell,Herman L. Ammon,Stephan X. M. Boerrigter,R. G. Della Valle,Elisabetta Venuti,A. Dzyabchenko,Jack D. Dunitz,Bernd Schweizer,B.P. van Eijck,P. Erk,Julio C. Facelli,Victor E. Bazterra,Marta B. Ferraro,D. W. M. Hofmann,Frank J. J. Leusen,C. Liang,Constantinos C. Pantelides,Panagiotis G. Karamertzanis,Sarah L. Price,Thomas C. Lewis,Harriott Nowell,A. Torrisi,Harold A. Scheraga,Yelena A. Arnautova,Martin U. Schmidt,P. Verwer +26 more
TL;DR: A third blind test of crystal structure prediction was hosted by the Cambridge Crystallographic Data Centre and highlighted the necessity for better energy models, capable of simultaneously describing conformational and packing energies with high accuracy.
Journal ArticleDOI
Magnetic ground state of semiconducting transition-metal trichalcogenide monolayers
TL;DR: Using first-principles calculations within density functional theory, the magnetic ground states of monolayers of Mn-and Cr-based semiconducting trichalcogenides were investigated in this article.
Journal ArticleDOI
Upgraded ESRF BM29 beamline for SAXS on macromolecules in solution
Petra Pernot,Adam Round,Ray Barrett,Alejandro De Maria Antolinos,Alexandre Gobbo,Elspeth Gordon,Julien Huet,Jérôme Kieffer,Mario Lentini,Muriel Mattenet,Christian Morawe,Christoph Mueller-Dieckmann,Staffan Ohlsson,Werner Schmid,John Surr,Pascal Theveneau,Louiza Zerrad,Sean McSweeney +17 more
TL;DR: The beamline presented is dedicated to small-angle X-ray scattering of macromolecules in solution operating with a high-throughput sample-changer robot and automated data analysis for quality control and feedback.
Journal ArticleDOI
The Uppsala Electron-Density Server
TL;DR: An account is provided of the methods that are used to generate the information contained in the Uppsala Electron Density Server and some of the problems that are encountered in the map-generation process.