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
Graphene oxide modified by betaine moieties for improvement of electrorheological performance
TL;DR: In this article, the carboxy-betaine ester (CBE) was used to obtain the highest dielectric relaxation strength and fastest relaxation time due to enhanced charge transfer.
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Structural insights into the human RyR2 N-terminal region involved in cardiac arrhythmias.
Ľubomír Borko,Vladena Bauerová-Hlinková,Eva Hostinová,Juraj Gašperík,Konrad Beck,F. Anthony Lai,Alexandra Zahradníková,Jozef Sevcik +7 more
TL;DR: X-ray and solution structures of the human RyR2 N-terminal region were obtained under near-physiological conditions, revealing an important stabilizing role of the central helix.
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Templated synthesis of a large and flexible covalent porphyrinic cage bearing orthogonal recognition sites.
TL;DR: A large covalent cage incorporating two porphyrins attached by four long and flexible polyether chains each bearing two 3-pyridyl ligands was synthesized from a DABCO-templated olefin metathesis reaction revealing a highly symmetric structure.
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An Introduction to the BFS Method and Its Use to Model Binary NiAl Alloys
TL;DR: In this article, the Bozzolo-Ferrante-Smith (BFS) method for alloys is introduced as a computationally efficient tool for aiding in the process of alloy design.
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A simple, general route to 2-pyridylidene transition metal complexes.
TL;DR: IR spectra of the Ir(i) carbonyl compounds [IrCl(NHC)(CO)(2)] indicate that these N-heterocyclic carbene ligands are among the strongest σ-electron donors.