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
Structure of Cs3(HSO4)2(H2PO4) – a new compound with a superprotonic phase transition
TL;DR: In this article, solid-solution studies in the CsHSO 4 -CsH 2 PO 4 system carried out in a search for low-temperature proton conducting materials yielded the new compound Cs 3 (HSO4 )2(H 2PO 4 ) [tricesium bis(hydrogensulfate) dihydrogenphosphate], which is a rhombohedral, pseudo-body-centered cubic, with lattice constants a = 6.95 (2) A and α ≃ 90°.
Journal ArticleDOI
Experimental phasing: best practice and pitfalls
Airlie J. McCoy,Randy J. Read +1 more
TL;DR: The pitfalls of experimental phasing are described and the strategies for avoiding these pitfalls are described.
Journal ArticleDOI
Intensity statistics in the presence of translational noncrystallographic symmetry
TL;DR: The statistical effects of translational noncrystallographic symmetry can be characterized by maximizing parameters describing the noncrystalographic symmetry in a likelihood function, thereby unmasking the competing statistical results of twinning.
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Structural characteristics of an insect group I chitinase, an enzyme indispensable to moulting
TL;DR: The first crystal structure of an insect chitinase that is indispensable to moulting is revealed and it is shown that it has a Tournaisian structure similar to that of the H2O2 molecule.
Journal ArticleDOI
Anticancer and Antibacterial Activity Studies of Gold(I)-Alkynyl Chromones
Paweł Hikisz,Łukasz Szczupak,Aneta Koceva-Chyła,Adam Gu´spiel,Luciano Oehninger,Ingo Ott,Bruno Therrien,Jolanta Solecka,Konrad Kowalski +8 more
TL;DR: Three gold(I) complexes of alkynyl chromones were synthesized and characterized and revealed various molecular mechanisms for these compounds, comprising: (i) thioredoxin reductase (TrxR) inhibition, (ii) caspases-9 and -3 activation; (iii) DNA damaging activity and (iv) cell cycle disturbance.