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
Reverse Monte Carlo modeling of thermal disorder in crystalline materials from EXAFS spectra
TL;DR: The Reverse Monte Carlo (RMC) modeling scheme, designed to probe the local structural and thermal disorder in crystalline materials by fitting the wavelet transform of the EXAFS signal, is presented.
Journal ArticleDOI
Visual automated macromolecular model building.
TL;DR: The molecular viewer ArpNavigator allows easy execution of ARP/wARP model-building routines while model-update steps are shown in real time, rendering the whole process transparent to the user.
Journal ArticleDOI
Structure of a sialic acid-activating synthetase, CMP-acylneuraminate synthetase in the presence and absence of CDP.
Steven C. Mosimann,Michel Gilbert,Dennise Dombroswki,Rebecca To,Warren W. Wakarchuk,Natalie C. J. Strynadka +5 more
TL;DR: The x-ray crystallographic structure of selenomethionyl cytosine-5′-monophosphate-acylneuraminate synthetase from Neisseria meningitidis has been determined and the active site residues for this class of enzyme for the first time are identified.
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Serial femtosecond crystallography of soluble proteins in lipidic cubic phase
Raimund Fromme,Andrii Ishchenko,Markus Metz,Shatabdi Roy Chowdhury,Shibom Basu,Sébastien Boutet,Petra Fromme,Thomas A. White,Anton Barty,John C. H. Spence,Uwe Weierstall,Wei Liu,Vadim Cherezov +12 more
TL;DR: A new approach of using lipidic cubic phase as a carrier matrix for delivering soluble protein microcrystals for serial crystallography helps to dramatically reduce protein consumption.
Journal ArticleDOI
The crystalline sponge method: MOF terminal ligand effects
TL;DR: Halide analogs of the commonly used MOF for the crystalline sponge method have been synthesized and analyzed, after chiral guest inclusion, using synchrotron radiation.