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
Improvements and considerations for size distribution retrieval from small-angle scattering data by Monte Carlo methods.
TL;DR: A method is presented and applied, capable of retrieving form-free particle size distributions complete with uncertainties from small-angle scattering patterns, with special attention paid to particle observability in the scattering patterns.
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X-ray diffractometry for the structure determination of a submicrometre single powder grain.
Nobuhiro Yasuda,Haruno Murayama,Yoshimitsu Fukuyama,Jungeun Kim,Shigeru Kimura,Koshiro Toriumi,Yoshihito Tanaka,Yutaka Moritomo,Yoshihiro Kuroiwa,Kenichi Kato,Hitoshi Tanaka,Masaki Takata +11 more
TL;DR: A high-precision diffractometer with a synchrotron radiation microfocusing technique has been developed and the structure of a BaTiO3 single powder grain, of dimensions ∼600 × 600 × 300 nm, was determined.
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GENFIT: software for the analysis of small-angle X-ray and neutron scattering data of macro-molecules in solution.
Francesco Spinozzi,Claudio Ferrero,Maria Grazia Ortore,Alejandro De Maria Antolinos,Paolo Mariani +4 more
TL;DR: GENFIT is a new computer code featuring an advanced model-fitting capability to analyse small-angle X-ray and neutron scattering data of macromolecular systems.
Journal ArticleDOI
Bulk-solvent and overall scaling revisited: faster calculations, improved results
Pavel V. Afonine,Ralf W. Grosse-Kunstleve,Paul D. Adams,Paul D. Adams,Alexandre Urzhumtsev,Alexandre Urzhumtsev +5 more
TL;DR: A fast analytical method for calculating mask-based bulk-solvent scale factors and overall anisotropic correction factors is introduced.
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The importance of proper crystal-chemical and geometrical reasoning demonstrated using layered single and double hydroxides
TL;DR: The importance and utility of proper crystal-chemical and geometrical reasoning in structural studies is demonstrated through the consideration of layered single and double hydroxides.