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
Compressibility of lysozyme protein crystals by X-ray diffraction.
TL;DR: Single-crystal high-pressure X-ray diffraction studies on the protein crystals of orthorhombic and tetragonal hen egg-white lysozyme polymorphs were carried out using a Merrill-Bassett diamond-anvil cell, image-plate detector and synchrotron radiation.
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Equivalence of superspace groups
TL;DR: The standard settings of (3 + d)-dimensional superspace groups are determined for a series of modulated compounds, especially concentrating on d = 2 and 3.
Journal ArticleDOI
Real-space protein-model completion: an inverse-kinematics approach.
TL;DR: A method has been developed that combines fast inverse-kinematics algorithms with a real-space torsion-angle refinement procedure in a two-stage approach to fit missing main-chain fragments into the electron density between two anchor points.
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Anhydrous guanine: a synchrotron study.
Kathy Guille,William Clegg +1 more
TL;DR: Very small crystals of guanine were obtained from an attempted solvothermal synthesis of a potassium complex as discussed by the authors, which demonstrated conclusively that, in the absence of any solvent or other mol-ecules, Guanine exists as the amino-keto tautomer in the solid state, with H atoms attached to N1 and N7 (purine numbering), unlike its monohydrate, which has H atoms on N 1 and N 9.
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Stereochemical restraints revisited: how accurate are refinement targets and how much should protein structures be allowed to deviate from them?
TL;DR: It was concluded that some of the currently used geometrical target values should be adjusted somewhat (the C-N bond and the N-C(alpha)-C angle) or applied with less emphasis (peptide planarity).