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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Acta Crystallographica Section D-Biological Crystallography

ISSN

0907-4449

e-ISSN

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Svazek periodika

69

Číslo periodika v rámci svazku

Part 6

Stát vydavatele periodika

DK - Dánské království

Počet stran výsledku

11

Strana od-do

1062-1072

Kód UT WoS článku

000319215900015

EID výsledku v databázi Scopus

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