Citations
More filters
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
More filters
Journal ArticleDOI
FEM: feature-enhanced map
Pavel V. Afonine,Nigel W. Moriarty,Marat Mustyakimov,Oleg V. Sobolev,Thomas C. Terwilliger,Dušan Turk,Alexandre Urzhumtsev,Alexandre Urzhumtsev,Paul D. Adams,Paul D. Adams +9 more
TL;DR: The non-iterative feature-enhancing approach improves crystallographic maps’ interpretability by reducing model bias and noise and strengthening the existing signal.
Journal ArticleDOI
Crystallographic refinement of ligand complexes
TL;DR: Methods and resources for obtaining chemically plausible starting models and restraint sets for refinement of ligand complexes are described and some of the potential pitfalls are discussed.
Journal ArticleDOI
Halogen bonds in some dihalogenated phenols: applications to crystal engineering
TL;DR: The preference of Br to form type II contacts over type I is explored by various techniques and some dihalogenated phenols are correlated with their structures.
Journal ArticleDOI
Low-angle neutron scattering from chromatin subunit particles
TL;DR: Monomer chromatin particles containing 140 base pairs of DNA and eight histone molecules have been studied by neutron scattering from measurements in various H2O/D2O mixtures, radii of gyration and the average scattering density were determined.
Journal ArticleDOI
In situ observation of texture evolution during α → β and β → α phase transformations in titanium alloys investigated by neutron diffraction
I. Lonardelli,I. Lonardelli,Nathalie Gey,Hans-Rudolf Wenk,Michel Humbert,Sven C. Vogel,Luca Lutterotti +6 more
TL;DR: In this paper, texture changes during recrystallization and the α-β-α phase transformation in two titanium alloys were investigated in situ by time-of-flight neutron diffraction by heating in a vacuum furnace to 950°C.