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Macromolecular phasing with SHELXE
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!
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Citations
Cited by
Sheldrick, G. M. (2008) · Acta Crystallographica Section A Foundations of Crystallography · doi:10.1107/s0108767307043930 · Cited by 87,804
Self-citationMinor, W., Cymborowski, M., Otwinowski, Z., & Chruszcz, M. (2006) · Acta Crystallographica Section D Biological Crystallography · doi:10.1107/s0907444906019949 · Cited by 2,099
Terwilliger, T. C., Adams, P. D., Read, R. J., McCoy, A. J., Moriarty, N. W., Grosse-Kunstleve, R. W., Afonine, P. V., Zwart, P. H., & Hung, L.-W. (2009) · Acta Crystallographica Section D Biological Crystallography · doi:10.1107/s0907444909012098 · Cited by 848
Structural Basis for DNA Binding Specificity by the Auxin-Dependent ARF Transcription Factors
Boer, D. R., Freire-Rios, A., van den Berg, W. A. M., Saaki, T., Manfield, I. W., Kepinski, S., López-Vidrieo, I., Franco-Zorrilla, J. M., de Vries, S. C., Solano, R., et al. (2014) · Cell · doi:10.1016/j.cell.2013.12.027 · Cited by 450
Panjikar, S., Parthasarathy, V., Lamzin, V. S., Weiss, M. S., & Tucker, P. A. (2005) · Acta Crystallographica Section D Biological Crystallography · doi:10.1107/s0907444905001307 · Cited by 405
Metadata
- Authors
- Sheldrick, G. M.
- Venue
- Zeitschrift für Kristallographie - Crystalline Materials
- Publisher
- Walter de Gruyter GmbH
- Published
- 2002-12-01
- Volume
- 217
- Issue
- 12
- Pages
- 644-650
- ISSN
- 2194-4946 (ISSN-L)
- 2196-7105
- OpenAlex
- W2056474830
- Cited by
- 399
- References
- 0
- FWCI
- 11.46
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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