PLEVKA, Pavel, Barbel KAUFMANN and Michael G. ROSSMANN. Analysis of phases in the structure determination of an icosahedral virus. ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY. HOBOKEN: WILEY-BLACKWELL, 2011, vol. 67, June, p. 568-577. ISSN 0907-4449. Available from: https://dx.doi.org/10.1107/S090744491101448X.
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Basic information
Original name Analysis of phases in the structure determination of an icosahedral virus
Authors PLEVKA, Pavel, Barbel KAUFMANN and Michael G. ROSSMANN.
Edition ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, HOBOKEN, WILEY-BLACKWELL, 2011, 0907-4449.
Other information
Original language English
Type of outcome Article in a journal
Field of Study 10600 1.6 Biological sciences
Country of publisher United States of America
Confidentiality degree is not subject to a state or trade secret
Impact factor Impact factor: 12.619
Organization unit Central European Institute of Technology
Doi http://dx.doi.org/10.1107/S090744491101448X
UT WoS 000291212900009
Keywords in English phase extension; molecular replacement; icosahedral averaging; noncrystallographic symmetry
Tags neMU
Changed by Changed by: Mgr. Eva Špillingová, učo 110713. Changed: 29/3/2017 14:52.
Abstract
The constraints imposed on structure-factor phases by noncrystallographic symmetry (NCS) allow phase improvement, phase extension to higher resolution and hence ab initio phase determination. The more numerous the NCS redundancy and the greater the volume used for solvent flattening, the greater the power for phase determination. In a case analyzed here the icosahedral NCS phasing appeared to have broken down, although later successful phase extension was possible when the envelope around the NCS region was tightened. The phases from the failed phase-determination attempt fell into four classes, all of which satisfied the NCS constraints. These four classes corresponded to the correct solution, opposite enantiomorph, Babinet inversion and opposite enantiomorph with Babinet inversion. These incorrect solutions can be seeded from structure factors belonging to reciprocal-space volumes that lie close to icosahedral NCS axes where the structure amplitudes tend to be large and the phases tend to be 0 or pi. Furthermore, the false solutions can spread more easily if there are large errors in defining the envelope designating the region in which NCS averaging is performed.
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