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
Lattice strain evolution during uniaxial tensile loading of stainless steel
TL;DR: In this article, applied and residual lattice strains were determined by neutron diffraction during a tensile test of a weakly textured austenitic stainless steel and were compared to the predictions of a self-consistent polycrystal deformation model.
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Serial femtosecond crystallography: the first five years
TL;DR: The advent of hard X-ray free-electron lasers has opened a new chapter in macromolecular crystallography and the prospects of serial femtosecond crystallography are described.
Journal ArticleDOI
Distribution of grain boundaries in magnesia as a function of five macroscopic parameters
TL;DR: In this paper, a semi-automated method has been used to measure all five macroscopically observable parameters of 4.1×10 6 boundary plane segments making up 5.4 mm 2 of boundary area in a hot-pressed magnesia polycrystal.
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The Materials Science beamline upgrade at the Swiss Light Source
Philip R. Willmott,D. Meister,Steven J. Leake,M. Lange,Anna Bergamaschi,M. Böge,Marco Calvi,Claudia Cancellieri,Nicola Casati,Antonio Cervellino,Q. Chen,Christian David,Uwe Flechsig,Fabia Gozzo,B. Henrich,S. Jäggi-Spielmann,B. Jakob,Irakli Kalichava,Petri Karvinen,J. Krempasky,A. Lüdeke,R. Lüscher,S. Maag,Christoph Quitmann,M. L. Reinle-Schmitt,Thomas J. Schmidt,Bernd Schmitt,Andreas Streun,Ismo Vartiainen,M. Vitins,X. Wang,R. J. Wullschleger +31 more
TL;DR: The wiggler X-ray source of the Materials Science beamline at the Swiss Light Source has been replaced with a 14 mm-period cryogenically cooled in-vacuum undulator to best exploit the increased brilliance of this new source.
Journal ArticleDOI
The Computational Crystallography Toolbox: crystallographic algorithms in a reusable software framework
TL;DR: The fundamental requirements for the Computational Crystallography Toolbox are outlined and the decisions that have lead to its implementation are explained, and the cctbx is released under an Open Source license to allow unrestricted use and continued development.