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
Ab initio structure determination of the hygroscopic anhydrous form of α-lactose by powder X-ray diffraction
TL;DR: The starting structural model of hygroscopic alpha-lactose was found by a Monte Carlo simulated-annealing method, and the final structure was obtained through Rietveld refinements, with soft restraints on interatomic bond lengths and bond angles, and crystalline energy minimization to locate the H atoms of the hydroxy groups.
Journal ArticleDOI
Powder Diffraction Program Information 1990 Program List
D. K. Smith,S. Gorter +1 more
TL;DR: Over 280 programs for the analysis of powder diffraction data have been identified in this compilation and the programs have been grouped into categories appropriate to the major type of calculation performed.
Journal ArticleDOI
Comparison between diffraction contrast tomography and high-energy diffraction microscopy on a slightly deformed aluminium alloy
Loïc Renversade,Romain Quey,Wolfgang Ludwig,David B. Menasche,Siddharth Maddali,Robert M. Suter,András Borbély +6 more
TL;DR: The direct comparison shows that DCT can detect subgrain boundaries with disorientations as low as 1° and that HEDM and DCT grain boundaries are on average 4 µm apart from each other.
Journal ArticleDOI
Longitudinal polarization analysis in small-angle neutron scattering
Dirk Honecker,A. Ferdinand,Frank Döbrich,Charles Dewhurst,A. Wiedenmann,Christina Gomez-Polo,Kiyonori Suzuki,Andreas Michels +7 more
TL;DR: In this paper, the authors provide a brief introduction to the technique and discuss first experimental data and discuss the various angular anisotropic and asymmetries along with some selected experimental results on an FeCr based soft magnetic nanocrystalline alloy.
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The accurate assessment of small-angle X-ray scattering data
Thomas D. Grant,Joseph R. Luft,Joseph R. Luft,Lester G. Carter,Tsutomu Matsui,Thomas M. Weiss,Anne Martel,Edward H. Snell,Edward H. Snell +8 more
TL;DR: A set of quantitative techniques is suggested for assessing SAXS data quality and applied in the form of a script, SAXStats, to a test set of 27 proteins, showing that these techniques are more sensitive than manual assessment of data quality.