0521304 - FZÚ 2020 RIV GB eng J - Journal Article
Lovelace, J.J. - Petříček, Václav - Murshudov, G. - Borgstahl, G.E.O.
Supercell refinement: a cautionary tale.
Acta Crystallographica Section D-Structural Biology. Roč. 75, Sep (2019), s. 852-860. ISSN 2059-7983. E-ISSN 2059-7983
R&D Projects: GA ČR(CZ) GA18-10504S
Institutional support: RVO:68378271
Keywords : crystal * aperiodic crystallography * supercell crystallographic refinement * modulated protein crystals * superspace group
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 5.266, year: 2019
Method of publishing: Open access

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.

Permanent Link: http://hdl.handle.net/11104/0305932