Citations
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Journal ArticleDOI
Macromolecular complexes in crystals and solutions
TL;DR: Methods for the analysis of the relationship between macromolecular complexes and interactions and their manifestation in crystal packing are described and discussed.
Journal ArticleDOI
Intensity statistics in twinned crystals with examples from the PDB.
TL;DR: It was concluded that a twinning-detection step should be incorporated in every stage of structure analysis from data acquisition to refinement and validation.
Journal ArticleDOI
MDScope - a visual computing environment for structural biology
Mark T. Nelson,William Humphrey,Richard Kufrin,Attila Gursoy,Andrew Dalke,Laxmikant V. Kale,Robert D. Skeel,Klaus Schulten +7 more
TL;DR: Modularity in both vmd and namd is accomplished through an object-oriented design, which facilitates the addition of features and new algorithms.
Journal ArticleDOI
Pair distribution function and structure factor of spherical particles
TL;DR: In this paper, an envelope function is derived which transforms the pair distribution function of an infinite solid into that of a spherical particle with the same crystal structure, and the associated envelope function was used to predict the particle size distribution of an experimental sample of gold nanoparticles from its pair distribution functions alone.
Journal ArticleDOI
Three-dimensional structure of the type III secretion chaperone SycE from Yersinia pestis.
TL;DR: The cytotoxic effector YopE, a selective activator of mammalian Rho-family GTPases, associates with SycE, which possesses a novel fold with an unusual dimerization motif and an intriguing basic cavity located on the dyad axis of the dimer that may participate in its interaction with Yop E.
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.
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Crystal structure refinement with SHELXL
TL;DR: New features added to the refinement program SHELXL since 2008 are described and explained.
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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.
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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.