Acta Crystallographica Section D

Biological Crystallography

Volume 69, Part 6 (June 2013)

research papers

Acta Cryst. (2013). D69, 1062-1072    [ ]

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

J. J. Lovelace, P. D. Simone, V. Petrícek and G. E. O. Borgstahl

Abstract: 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.

Keywords: protein; modulated structures; satellite reflections; q vectors; average structure; disorder; supercells; superspace.

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