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
Photodimerization of the α'-polymorph of ortho-ethoxy-trans-cinnamic acid in the solid state. I. Monitoring the reaction at 293 K
TL;DR: Structural changes that occur during the [2 + 2] photodimerization of the metastable alpha'-polymorph of ortho-ethoxy-trans-cinnamic acid at 293 K are presented here.
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Pressure-induced high-density amorphous ice in protein crystals
TL;DR: In this article, the presence of high-density amorphous (HDA) ice in the high-pressure cryocooled protein crystallization solution and protein crystals analyzed at ambient pressure is confirmed.
Journal ArticleDOI
Estimation of errors in diffraction data measured by CCD area detectors
David G. Waterman,Gwyndaf Evans +1 more
TL;DR: A simulation of a CCD area detector and the methods for error estimation on data obtained from images from such detectors by two-dimensional integration are considered and improvements incorporating a realistic instrumental response are suggested.
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Self-assembly of a tetrahedral 58-nuclear barium vanadium oxide cluster
TL;DR: The cluster is formed in organic solution and it is suggested that the bulky N-methyl-2-pyrrolidone (NMP) solvent ligands allow the isolation of this giant molecule and prevent further condensation to a solid-state metal oxide.
Journal ArticleDOI
Neutral-ionic phase transition: A thorough ab initio study of TTF-CA
TL;DR: In this paper, the prototype compound for the neutral-ionic phase transition, TTF-CA, was theoretically investigated by first-principles density functional theory calculations and the thermal lattice contraction of this organic semiconductor in the neutral phase and nearly closed it in the vicinity of the transition temperature.