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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.

12 Issues per year


IMPACT FACTOR 2016: 3.179

CiteScore 2016: 3.30

SCImago Journal Rank (SJR) 2016: 1.097
Source Normalized Impact per Paper (SNIP) 2016: 2.592

Online
ISSN
2196-7105
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Volume 217, Issue 12 (Dec 2002)

Issues

Macromolecular phasing with SHELXE

G. M. Sheldrick
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zkri.217.12.644.20662

Abstract

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!

About the article

Published Online: 2009-09-25

Published in Print: 2002-12-01


Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.217.12.644.20662.

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© 2002 Oldenbourg Wissenschaftsverlag GmbH. Copyright Clearance Center

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