Citations
More filters
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
More filters
Journal ArticleDOI
A New Ir-NHC Catalyst for Signal Amplification by Reversible Exchange in D2O
Peter Spannring,Indrek Reile,Meike Emondts,Philipp P. M. Schleker,Niels K. J. Hermkens,Nick G. J. van der Zwaluw,Bram J. A. van Weerdenburg,Paul Tinnemans,Marco Tessari,Bernhard Blümich,Floris P. J. T. Rutjes,Martin C. Feiters +11 more
TL;DR: This system uses simple hardware, leaves the substrate unaltered, and shows that SABRE is potentially suitable for clinical purposes.
Journal ArticleDOI
Single-bounce monocapillaries for focusing synchrotron radiation: modeling, measurements and theoretical limits
Rong Huang,Donald H. Bilderback +1 more
TL;DR: Simple formulae are developed in this paper to explain capillary performance given the X-ray source size, capillary dimensions and slope errors, and capillary length is optimized for best focusing performance.
Journal ArticleDOI
Ajulemic Acid, a Synthetic Nonpsychoactive Cannabinoid Acid, Bound to the Ligand Binding Domain of the Human Peroxisome Proliferator-activated Receptor γ
Andre Luis Berteli Ambrosio,Sandra Martha Gomes Dias,Igor Polikarpov,Robert B. Zurier,Sumner Burstein,Richard Charles Garratt +5 more
TL;DR: The crystal structure of the ligand binding domain of the γ isotype of human PPAR in complex with ajulemic acid shows a binding mode that is compatible with other known partial agonists of PPAR, explaining their moderate activation of the receptor, and provides clues to the understanding of partial agonism itself.
Journal ArticleDOI
Evidence for the formation of disulfide radicals in protein crystals upon X-ray irradiation
Martin Weik,Jacqueline Bergès,Maria L. Raves,Piet Gros,Sean McSweeney,Israel Silman,Joel L. Sussman,Chantal Houée-Levin,Raimond B. G. Ravelli +8 more
TL;DR: The results suggest that the formation of disulfide radicals in protein crystals owing to X-ray irradiation can be observed experimentally, both by structural means and by absorption spectroscopy.
Journal ArticleDOI
Gentle, fast and effective crystal soaking by acoustic dispensing.
P.M. Collins,J. Ng,R. Talon,Karolina Nekrosiute,T. Krojer,Alice Douangamath,José Brandão-Neto,Nathan T. Wright,Nicholas M Pearce,Frank von Delft +9 more
TL;DR: A high-throughput method is described for crystal soaking using acoustic droplet ejection, and its effectiveness is demonstrated.