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Phase annealing in SHELX-90: direct methods for larger structures
Abstract
A number of extensions to the multisolution approach to the crystallographic phase problem are discussed in which the negative quartet relations play an important role. A phase annealing method, related to the simulated annealing approach in other optimization problems, is proposed and it is shown that it can result in an improvement of up to an order of magnitude in the chances of solving large structures at atomic resolution. The ideas presented here are incorporated in the program system SHELX-90; the philosophical and mathematical background to the direct-methods part (SHELXS) of this system is described.
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Cited by
Wasanasuk, K., Tashiro, K., Hanesaka, M., Ohhara, T., Kurihara, K., Kuroki, R., Tamada, T., Ozeki, T., & Kanamoto, T. (2011) · Macromolecules · doi:10.1021/ma2006624 · Cited by 257
Structure and self-association of the Rous sarcoma virus capsid protein
Kingston, R. L., Fitzon-Ostendorp, T., Eisenmesser, E. Z., Schatz, G. W., Vogt, V. M., Post, C. B., & Rossmann, M. G. (2000) · Structure · doi:10.1016/s0969-2126(00)00148-9 · Cited by 112
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Aqueous spectroscopy and redox properties of carboxylate-bound titanium
Uppal, R., Incarvito, C. D., Lakshmi, K. V., & Valentine, A. M. (2006) · Inorganic Chemistry · doi:10.1021/ic051714j · Cited by 43
Herber, U., Hegner, K., Wolters, D., Siris, R., Wrobel, K., Hoffmann, A., Lochenie, C., Weber, B., Kuckling, D., & Herres‐Pawlis, S. (2017) · European Journal of Inorganic Chemistry · doi:10.1002/ejic.201601345 · Cited by 41
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Metadata
- Authors
- Sheldrick, G. M.
- Venue
- Acta Crystallographica Section A Foundations of Crystallography
- Published
- 1990-06-01
- Volume
- 46
- Issue
- 6
- Pages
- 467-473
- ISSN
- 0108-7673 (ISSN-L)
- OpenAlex
- W2148066840
- Cited by
- 16,288
- References
- 0
- FWCI
- 66.90
- 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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