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
Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?
Kevin S. Eccles,Stephen P. Stokes,Carla A. Daly,Nicola M. Barry,Sharon P. McSweeney,Damian J. O'Neill,Dawn M. Kelly,W. Brian Jennings,O. M. Ní Dhubhghaill,Humphrey A. Moynihan,Anita R. Maguire,Simon E. Lawrence +11 more
TL;DR: An evaluation of the Bruker SMART X2S for the collection of crystallographic diffraction data, structure solution and refinement is carried out with a variety of materials with different electron densities, presenting some of the successes and challenges of automation in chemical crystallography.
Journal ArticleDOI
Prediction of the active-site structure and NAD(+) binding in SQD1, a protein essential for sulfolipid biosynthesis in Arabidopsis.
TL;DR: The derived amino acid sequence from SQD1, a gene involved in sulfolipid biosynthesis of Arabidopsis thaliana, provides the basis for proposing a reaction mechanism for UDP-sulfoquinovose formation.
Journal ArticleDOI
High-resolution structure of the recombinant sweet-tasting protein thaumatin I
TL;DR: The high-quality structure of recombinantThaumatin with H atoms should provide details about sweetness determinants in thaumatin and provide valuable insights into the mechanism of its interaction with taste receptors.
Journal ArticleDOI
Crystallization and morphology development in polyethylene–octakis(n-octadecyldimethylsiloxy)octasilsesquioxane nanocomposite blends
TL;DR: In this paper, the dispersion, morphology and crystallization kinetics of low density polyethylene (LDPE) and octakis(n-octadecyldimethylsiloxy) octasilsesquioxane (POSS) nanocomposite blends were investigated.
Journal ArticleDOI
Multiple scattering in grazing-incidence X-ray diffraction: impact on lattice-constant determination in thin films
Roland Resel,Markus Bainschab,Alexander Pichler,Theo J. Dingemans,Clemens Simbrunner,Clemens Simbrunner,Julian Stangl,Ingo Salzmann +7 more
TL;DR: The use of grazing-incidence X-ray diffraction to determine the crystal structure from thin films requires accurate positions of Bragg peaks to correct refraction effects and multiple scattering events.