Citations
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Use of a 'caged' analogue to study the traffic of choline within acetylcholinesterase by kinetic crystallography.
Jacques-Philippe Colletier,Antoine Royant,Alexandre Specht,Benoît Sanson,Florian Nachon,Patrick Masson,Giuseppe Zaccai,Joel L. Sussman,Maurice Goeldner,Israel Silman,Dominique Bourgeois,Martin Weik +11 more
TL;DR: A kinetic crystallography strategy aimed at structurally addressing the issue of product traffic in acetylcholinesterase is presented, in which UV-laser-induced cleavage of a photolabile precursor of the enzymatic product analogue arsenocholine, 'caged', is performed in a temperature-controlled X-ray crystallography regime.
Journal ArticleDOI
The use of workflows in the design and implementation of complex experiments in macromolecular crystallography
Sandor Brockhauser,Olof Svensson,Matthew W. Bowler,Max H. Nanao,Elspeth Gordon,Ricardo M. F. Leal,Alexander Popov,Matthew Gerring,Andrew A. McCarthy,Andy Gotz +9 more
TL;DR: A powerful and easy-to-use workflow environment has been developed at the ESRF for combining experiment control with online data analysis on synchrotron beamlines by accessing defined beamline services.
Journal ArticleDOI
SCOP, Structural Classification of Proteins database: applications to evaluation of the effectiveness of sequence alignment methods and statistics of protein structural data.
TL;DR: The Structural Classification of Proteins (SCOP) database provides a detailed and comprehensive description of the relationships of all known protein structures.
Journal ArticleDOI
Improved estimates of coordinate error for molecular replacement
TL;DR: A function for estimating the effective root-mean-square deviation in coordinates between two proteins has been developed that depends on both the sequence identity and the size of the protein and is optimized for use with molecular replacement in Phaser.
Journal ArticleDOI
Extended O-Doped Polycyclic Aromatic Hydrocarbons.
TL;DR: Single‐crystal X‐ray diffraction showed that the tetraoxa derivative forms remarkable face‐to‐face π–π stacks in the solid state, a favorable solid‐state arrangement for organic electronics.
References
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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.
Journal ArticleDOI
Phaser crystallographic software
Airlie J. McCoy,Ralf W. Grosse-Kunstleve,Paul D. Adams,Martyn Winn,Laurent C. Storoni,Randy J. Read +5 more
TL;DR: A description is given of Phaser-2.1: software for phasing macromolecular crystal structures by molecular replacement and single-wavelength anomalous dispersion phasing.