Zeitschrift für Kristallographie - Crystalline Materials
Editor-in-Chief: Pöttgen, Rainer
Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Petrícek, Václav / Tiekink, E. R. T.
IMPACT FACTOR increased in 2015: 2.560
Rank 8 out of 26 in category Cristallography in the 2015 Thomson Reuters Journal Citation Report/Science Edition
SCImago Journal Rank (SJR) 2015: 0.827
Source Normalized Impact per Paper (SNIP) 2015: 1.198
Impact per Publication (IPP) 2015: 1.834
Macromolecular phasing with SHELXE
Citation Information: Zeitschrift für Kristallographie - Crystalline Materials. Volume 217, Issue 12, Pages 644–650, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: 10.1524/zkri.217.12.644.20662, September 2009
- Published Online:
SHELXE was designed to provide a simple, fast and robust route from substructure sites found by the program SHELXD to an initial electron density map, if possible with an indication as to which heavy-atom enantiomorph is correct. This should be understood as a small contribution to high-throughput structural genomics. The new sphere of influence algorithm combined with a fuzzy solvent boundary enables some chemical knowledge to be incorporated into the density modification in a general and effective manner. In the special cases of high solvent content (greater than 0.6) or very high resolution data (better than 1.5 Å) high quality maps can be produced. This raises the possibility of a new paradigm for atomic resolution structure refinement: instead of alternating atom parameter refinement with weighted electron density maps calculated with the phases of the current model, which inevitably leads to some model bias, all model building should be based on the model free experimental density map!
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