Supercell refinement: a cautionary tale

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F19%3A00521304" target="_blank" >RIV/68378271:_____/19:00521304 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0305932" target="_blank" >http://hdl.handle.net/11104/0305932</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1107/S2059798319011082" target="_blank" >10.1107/S2059798319011082</a>

Result language
angličtina
Original language name
Supercell refinement: a cautionary tale
Original language description
Theoretically, crystals with supercells exist at a unique crossroads where they can be considered as either a large unit cell with closely spaced reflections in reciprocal space or a higher dimensional superspace with a modulation that is commensurate with the supercell. In the latter case, the structure would be defined as an average structure with functions representing a modulation to determine the atomic location in 3D space. Here, a model protein structure and simulated diffraction data were used to investigate the possibility of solving a real incommensurately modulated protein crystal usin g a supercell approximation. In this way, the answer was known and the refinement method could be tested.n
Czech name
—
Czech description
—

Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
<a href="/en/project/GA18-10504S" target="_blank" >GA18-10504S: Crystallography21 - New generation of universal tools for structure analysis from diffraction data</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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