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
Phosphabarrelene-modified Rh-catalysts: a new and selective route towards hydroxy-functionalized bicyclic imidazoles via tandem reactions
Patrick S. Bäuerlein,Ismael Arenas Gonzalez,Jarno J. M. Weemers,Martin Lutz,Anthony L. Spek,Dieter Vogt,Christian Müller +6 more
TL;DR: 8-Hydroxy-6-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine was formed selectively in high yields from N-(beta-methallyl)imidazole by a tandem hydroformylation-cyclization sequence, representing a novel one-pot catalytic synthesis of bicyclic imidazoles derivatives.
Journal ArticleDOI
Survey of background scattering from materials found in small-angle neutron scattering
J. G. Barker,David F. R. Mildner +1 more
TL;DR: Physicists describe quantitative methods for determining the background scattering from materials, including gases, liquids and solids, found in small-angle neutron scattering measurements to improve the statistical accuracy of the background-corrected data.
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Ensemble refinement shows conformational flexibility in crystal structures of human complement factor D
TL;DR: Ensemble-refinement analysis of native and mutant factor D (FD) crystal structures indicates a dynamical transition in FD from a self-inhibited inactive conformation to a substrate-bound active conformation that is reminiscent of the allostery in thrombin.
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Nanox: a miniature mechanical stress rig designed for near-field X-ray diffraction imaging techniques.
TL;DR: A compact design for a miniature tensile stress rig, compatible with the space and weight constraints imposed by near-field diffraction imaging techniques, is presented.
Journal ArticleDOI
On the release of cppxfel for processing X-ray free-electron laser images.
TL;DR: Here cppxfel, a software package for integration and post-refinement of serial femtosecond crystallography data, is released.