Simulation of modulated protein crystal structure and diffraction data in a supercell and in superspace

Autor:	Jeffrey J. Lovelace, Gloria E. O. Borgstahl, Peter D. Simone, Václav Petříček
Rok vydání:	2013
Předmět:	Diffraction Physics business.industry Proteins General Medicine Crystal structure Superspace Research Papers Computational science Set (abstract data type) Optics Protein structure Software X-Ray Diffraction Structural Biology Aperiodic graph X-ray crystallography Computer Simulation business
Zdroj:	Acta Crystallographica Section D Biological Crystallography. 69:1062-1072
ISSN:	1399-0047 0907-4449
DOI:	10.1107/s0907444913004630
Popis:	The toolbox for computational protein crystallography is full of easy-to-use applications for the routine solution and refinement of periodic diffraction data sets and protein structures. There is a gap in the available software when it comes to aperiodic crystallographic data. Current protein crystallography software cannot handle modulated data, and small-molecule software for aperiodic crystallography cannot work with protein structures. To adapt software for modulated protein data requires training data to test and debug the changed software. Thus, a comprehensive training data set consisting of atomic positions with associated modulation functions and the modulated structure factors packaged as both a three-dimensional supercell and as a modulated structure in (3+1)D superspace has been created. The (3+1)D data were imported into Jana2006; this is the first time that this has been performed for protein data.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b097e5a620cb4edfe015e80b87f811b5 https://doi.org/10.1107/s0907444913004630 Zobrazit plný text záznamu Plný text