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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.

SUBMITTER: Lovelace JJ 

PROVIDER: S-EPMC4005373 | biostudies-literature | 2013 Jun

REPOSITORIES: biostudies-literature

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

Lovelace Jeffrey J JJ   Simone Peter D PD   Petříček Václav V   Borgstahl Gloria E O GE  

Acta crystallographica. Section D, Biological crystallography 20130514 Pt 6


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 t  ...[more]

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