title: Simulation of modulated protein crystal structure and diffraction data in a supercell and in superspace.
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.
authors.affiliation: Eppley Institute for Research in Cancer and Allied Diseases, 987696 Nebraska Medical, Omaha, NE 68198-7696, USA.
authors.forename: Jeffrey J
authors.initials: JJ
authors.lastname: Lovelace
authors.forename: Peter D
authors.initials: PD
authors.lastname: Simone
authors.forename: Václav
authors.initials: V
authors.lastname: Petříček
authors.forename: Gloria E O
authors.initials: GE
authors.lastname: Borgstahl
mesh_terms: D003198:Computer Simulation; D011506:Proteins / Q000737:chemistry*; D012984:Software; D014961:X-Ray Diffraction / Q000379:methods*
chemical_list: D011506:Proteins
keywords: average structure; disorder; modulated structures; protein; q vectors; satellite reflections; supercells; superspace