期刊
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY
卷 69, 期 -, 页码 2251-2256出版社
WILEY-BLACKWELL
DOI: 10.1107/S0907444913027534
关键词
molecular replacement; density modification; autotracing; SHELX
资金
- European Commission
- Niedersachsenprofessur by the VW-Stiftung
- State of Lower Saxony
Although the program SHELXE was originally intended for the experimental phasing of macromolecules, it can also prove useful for expanding a small protein fragment to an almost complete polyalanine trace of the structure, given a favourable combination of native data resolution (better than about 2.1 angstrom) and solvent content. A correlation coefficient (CC) of more than 25% between the native structure factors and those calculated from the polyalanine trace appears to be a reliable indicator of success and has already been exploited in a number of pipelines. Here, a more detailed account of this usage of SHELXE for molecular-replacement solutions is given.
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