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

0421729 - FZÚ 2014 RIV DK eng J - Článek v odborném periodiku
Lovelace, J.J. - Simone, P.D. - Petříček, Václav - Borgstahl, G.E.O.
Simulation of modulated protein crystal structure and diffraction data in a supercell and in superspace.
Acta Crystallographica Section D-Biological Crystallography. Roč. 69, Part 6 (2013), 1062-1072. ISSN 0907-4449
Institucionální podpora: RVO:68378271
Klíčová slova: protein crystallograhy * superspace approach * incommensurately modulated structures
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 7.232, rok: 2013

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.
Trvalý link: http://hdl.handle.net/11104/0227990