Simulation of modulated protein crystal structure and diffraction data in a supercell and in superspace
- Eppley Institute for Research in Cancer and Allied Diseases, 987696 Nebraska Medical, Omaha, NE 68198-7696 (United States)
- Academy of Sciences of the Czech Republic, Na Slovance 10, 182 21 Praha (Czech Republic)
A computer simulation was created for a modulated protein structure along with structure factors in a periodic supercell and in superspace for the purpose of developing and validating software modifications that will be used to solve and refine modulated protein crystals. 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.
- OSTI ID:
- 22351317
- Journal Information:
- Acta Crystallographica. Section D: Biological Crystallography, Vol. 69, Issue Pt 6; Other Information: PMCID: PMC4005373; PMID: 23695251; PUBLISHER-ID: rr5034; OAI: oai:pubmedcentral.nih.gov:4005373; Copyright (c) International Union of Crystallography 2013; Country of input: International Atomic Energy Agency (IAEA); ISSN 0907-4449
- Country of Publication:
- Denmark
- Language:
- English
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