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
Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence.
TL;DR: A logic driven synthetic approach is used in this first report of the isolation of stoichiometric four-component molecular solids.
Journal ArticleDOI
ShadowOui: a new visual environment for X-ray optics and synchrotron beamline simulations
Luca Rebuffi,M. Sanchez del Rio +1 more
TL;DR: ShadowOui is introduced, a new computer environment for X-ray optics, beamline simulations and virtual experiments using the ray-tracing code SHADOW.
Journal ArticleDOI
Practical structure solution with ARCIMBOLDO
Dayté D Rodríguez,Massimo Sammito,Kathrin Meindl,Iñaki M. de Ilarduya,Marianus Potratz,George M. Sheldrick,Isabel Usón +6 more
TL;DR: ARCIMBOLDO combines the location of small fragments with Phaser and density modification with SHELXE of all possible Phaser solutions.
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Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid.
TL;DR: Pyridine-3,5-dicarboxylic acid has been studied by single-crystal neutron diffraction at 15 and 296 K and in the deuterated structure the overall hydrogen-bond length increased and the magnitude of the migration increased.
Journal ArticleDOI
Variational Implicit Solvation with Poisson-Boltzmann Theory.
TL;DR: The computational results show that VISM with PB theory can capture well the sensitive response of capillary evaporation to the charge in hydrophobic confinement and the polymodal hydration behavior and can provide accurate estimates of binding affinity of the host–guest system.