Simulation of modulated protein crystal structure and diffraction data in a supercell and in superspace
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F13%3A00421729" target="_blank" >RIV/68378271:_____/13:00421729 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1107/S0907444913004630" target="_blank" >http://dx.doi.org/10.1107/S0907444913004630</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1107/S0907444913004630" target="_blank" >10.1107/S0907444913004630</a>
Alternative languages
Result language
angličtina
Original language name
Simulation of modulated protein crystal structure and diffraction data in a supercell and in superspace
Original language description
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 trainingdata 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 modulatedstructure 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Acta Crystallographica Section D-Biological Crystallography
ISSN
0907-4449
e-ISSN
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Volume of the periodical
69
Issue of the periodical within the volume
Part 6
Country of publishing house
DK - DENMARK
Number of pages
11
Pages from-to
1062-1072
UT code for WoS article
000319215900015
EID of the result in the Scopus database
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