Open AccessSimulation of modulated protein crystal structure and diffraction data in a supercell and in superspace
Author(s) -
Lovelace Jeffrey J.,
Simone Peter D.,
Petříček Václav,
Borgstahl Gloria E. O.
Publication year - 2013
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444913004630
Subject(s) - supercell , aperiodic graph , superspace , software , computer science , protein data bank , crystallography , toolbox , diffraction , data set , protein structure , computational science , chemistry , physics , mathematics , programming language , artificial intelligence , optics , combinatorics , telecommunications , radar , supersymmetry , mathematical physics , biochemistry
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 Jana 2006; this is the first time that this has been performed for protein data.