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Refinement of large structures by simultaneous minimization of energy and R factor
Abstract
An improved method of crystallographic structure refinement, especially suitable for large molecules, is described, it is based on simultaneous minimization of a realistic potential-energy function and a crystallographic residual. The method has already proved its worth in the final stages of refinement of two structures; an application to crude wiremodel coordinates of a small protein is described and evaluated.
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Citations
Cited by
Kabsch, W., & Sander, C. (1983) · Biopolymers · doi:10.1002/bip.360221211 · Cited by 15,320
Crystal structure of uncleaved ovalbumin at 1·95 Å resolution
Stein, P. E., Leslie, A. G. W., Finch, J. T., & Carrell, R. W. (1991) · Journal of Molecular Biology · doi:10.1016/0022-2836(91)80185-w · Cited by 426
Structure and bactericidal activity of an antibiotic dodecapeptide purified from bovine neutrophils.
Romeo, D., Skerlavaj, B., Bolognesi, M., & Gennaro, R. (1988) · Journal of Biological Chemistry · doi:10.1016/s0021-9258(19)81553-3 · Cited by 277
Metadata
- Authors
- Jack, A., & Levitt, M.
- Venue
- Acta Crystallographica Section A
- Published
- 1978-11-01
- Volume
- 34
- Issue
- 6
- Pages
- 931-935
- ISSN
- 0567-7394 (ISSN-L)
- OpenAlex
- W2092875818
- Cited by
- 356
- References
- 0
- FWCI
- 7.30
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Refinement of large structures by simultaneous minimization of energy and R factor. https://app.cochat.ai/papers/10.1107/s0567739478001904
- The paper
- Jack, A., & Levitt, M. (1978). Refinement of large structures by simultaneous minimization of energy and R factor. Acta Crystallographica Section A. https://doi.org/10.1107/s0567739478001904
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
