Citations
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Journal ArticleDOI
Locating the Anomalous Scatterer Substructures in Halide and Sulfur Phasing
Isabel Usón,Bernhard Schmidt,Rixa von Bülow,Susanne Grimme,Kurt von Figura,Miroslawa Dauter,Kanagalaghatta R. Rajashankar,Zbigniew Dauter,George M. Sheldrick +8 more
TL;DR: This paper explores the application of dual-space ab initio methods as implemented in the program SHELXD to the location of substructures of sulfur in SAD experiments, bromide in S AD and MAD experiments and iodide using SAD and SIRAS to determine the anomalous-atom substructure.
Journal ArticleDOI
A software system for rigid body modelling of solution scattering data
TL;DR: A computer system for rigid body modelling against solution scattering data is described and fast algorithms to compute scattering from a complex of two arbitrary positioned subunits are implemented and coupled with the graphics program ASSA.
Journal ArticleDOI
Electric-field-controlled antiferromagnetic domains in epitaxial BiFeO 3 thin films probed by neutron diffraction
William Ratcliff,Zahra Yamani,Varatharajan Anbusathaiah,Tieren Gao,Paul A. Kienzle,Huibo Cao,Ichiro Takeuchi +6 more
TL;DR: In this article, an electric field between the bottom and the top electrode switches the ferroelectric domain state with concomitant changes in magnetic reflections observed with neutron diffraction, indicating changes in the antiferromagnetic domain populations.
Book ChapterDOI
Protein-ligand interaction probed by time-resolved crystallography.
TL;DR: The time-resolved technique, combined with trapping methods and computational approaches, holds the promise for a complete structure-based description of biomolecular reactions.
Journal ArticleDOI
Expanding the coordination chemistry of donor-stabilized group-14 metalenes
TL;DR: The transformation of an amidinate germylene, equipped with just one accessible lone pair of electrons on the Ge atom, into a bidentate 4-electron donor κ(2)Ge,N-ligand, has been achieved for the first time, opening new doors to the non-carbene-like coordination chemistry of heavier carbene analogues.
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.