Citations
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Automated identification of elemental ions in macromolecular crystal structures
Nathaniel Echols,N. Morshed,Pavel V. Afonine,Airlie J. McCoy,Miller,Randy J. Read,Jane S. Richardson,Thomas C. Terwilliger,Paul D. Adams +8 more
TL;DR: The solvent-picking procedure in phenix has been extended and combined with Phaser anomalous substructure completion and analysis of coordination geometry to identify and place elemental ions.
Journal ArticleDOI
Semi-automated microseeding of nanolitre crystallization experiments.
Thomas S. Walter,Erika J. Mancini,Jan Kadlec,Stephen C. Graham,Rene Assenberg,Jingshan Ren,Sarah Sainsbury,Raymond J. Owens,David I. Stuart,Jonathan M. Grimes,Karl Harlos +10 more
TL;DR: This basic microseeding procedure has been modified to include additive-screening and cross-seeding methods, and five examples in which these techniques have been used successfully are described.
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Improved crystallographic models through iterated local density-guided model deformation and reciprocal-space refinement
Thomas C. Terwilliger,Randy J. Read,Paul D. Adams,Axel T. Brunger,Pavel V. Afonine,Ralf W. Grosse-Kunstleve,Li-Wei Hung +6 more
TL;DR: A density-based procedure is described for improving a homology model that is locally accurate but differs globally, yielding an improved starting point for density modification and further model-building.
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Thienyl-BOPHY dyes as promising templates for bulk heterojunction solar cells
Antoine Mirloup,Quentin Huaulmé,Nicolas Leclerc,Patrick Lévêque,Thomas Heiser,Pascal Retailleau,Raymond Ziessel +6 more
TL;DR: The synthesis and characterization of bis(difluoroboryl)-1,2-bis((1H-pyrrol-2-yl)methylene)hydrazone functionalized with two lateral vinyl-thienyl modules and exhibiting strong absorption in the 400-800 nm window in thin films are reported.
Journal ArticleDOI
Thermally stable rare earth dialkyl complexes supported by a novel bis(phosphinimine)pyrrole ligand.
TL;DR: A novel bis(phosphinimine)pyrrole based ligand (HL) and its synthesis are reported and it is found to exhibit high thermal stability in solution.
References
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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.
Journal ArticleDOI
Phaser crystallographic software
Airlie J. McCoy,Ralf W. Grosse-Kunstleve,Paul D. Adams,Martyn Winn,Laurent C. Storoni,Randy J. Read +5 more
TL;DR: A description is given of Phaser-2.1: software for phasing macromolecular crystal structures by molecular replacement and single-wavelength anomalous dispersion phasing.