Citations
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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
Diversification of function in the haloacid dehalogenase enzyme superfamily: The role of the cap domain in hydrolytic phosphoruscarbon bond cleavage.
TL;DR: This domain appears to have evolved to support the diversification of the HAD phosphatase core domain for catalysis of hydrolytic P-C bond cleavage, consistent with the hypothesis that the cap domain N epsilon-ethylenamine-Lys53 functions as a general base in the hydrolysis of the aspartylphosphate bi-covalent enzyme intermediate.
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Pressure effects on lipids and bio-membrane assemblies
TL;DR: An overview of the effect of pressure on the structure of membranes and recent developments in high-pressure instrumentation is presented.
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Synthesis and Microstructural Investigations of Organometallic Pd(II) Thiol-Gold Nanoparticles Hybrids
Floriana Vitale,Floriana Vitale,Rosa Vitaliano,Chiara Battocchio,Ilaria Fratoddi,Cinzia Giannini,Emanuela Piscopiello,A. Guagliardi,Antonio Cervellino,Giovanni Polzonetti,Maria Vittoria Russo,Leander Tapfer +11 more
TL;DR: The new hybrid made of organometallic Pd(II) thiol-gold nanoparticles, shows through a single S bridge a direct link between Pd (II) and Au nanoparticles.
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Merging of synchrotron serial crystallographic data by a genetic algorithm.
Ulrich Zander,Michele Cianci,Nicolas Foos,Catarina S. Silva,Luca Mazzei,Chloe Zubieta,Alejandro de Maria,Max H. Nanao,Max H. Nanao +8 more
TL;DR: A genetic algorithm is described and used to select which sub-data sets from a larger pool can be merged into a high-quality data set.
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Radiation damage to macromolecules: kill or cure?
TL;DR: Eight papers in this volume give a flavour of ongoing investigations, addressing various issues, including a proposed new metric derived from atomic B-factors for identifying potentially damaged amino acid residues, and simulations of radiation damage as a function of FEL temporal pulse profiles.