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A new least-squares refinement technique based on the fast Fourier transform algorithm
Abstract
A new atomic-parameters least-squares refinement method is presented which makes use of the fast Fourier transform algorithm at all stages of the computation. For large structures, the amount of computation is almost proportional to the size of the structure making it very attractive for large biological structures such as proteins. In addition the method has a radius of convergence of approximately 0.75 Å making it applicable at a very early stage of the structure-determination process. The method has been tested on hypothetical as well as real structures. The method has been used to refine the structure of insulin at 1.5 Å resolution, barium beauvuricin complex at 1.2 Å resolution, and myoglobin at 2 Å resolution. Details of the method and brief summaries of its applications are presented in the paper.
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Citations
Cited by
Kabsch, W., & Sander, C. (1983) · Biopolymers · doi:10.1002/bip.360221211 · Cited by 15,320
Towards automated crystallographic structure refinement with phenix.refine
Afonine, P. V., Grosse-Kunstleve, R. W., Echols, N., Headd, J. J., Moriarty, N. W., Mustyakimov, M., Terwilliger, T. C., Urzhumtsev, A., Zwart, P. H., & Adams, P. D. (2012) · Acta Crystallographica Section D Biological Crystallography · doi:10.1107/s0907444912001308 · Cited by 5,511
Efficient anisotropic refinement of macromolecular structures using FFT
Murshudov, G. N., Vagin, A. A., Lebedev, A., Wilson, K. S., & Dodson, E. J. (1999) · Acta Crystallographica Section D Biological Crystallography · doi:10.1107/s090744499801405x · Cited by 936
Crystal structure of trp represser/operator complex at atomic resolution
Otwinowski, Z., Schevitz, R. W., Zhang, R.-G., Lawson, C. L., Joachimiak, A., Marmorstein, R. Q., Luisi, B. F., & Sigler, P. B. (1988) · Nature · doi:10.1038/335321a0 · Cited by 907
The Phenix software for automated determination of macromolecular structures
Adams, P. D., Afonine, P. V., Bunkóczi, G., Chen, V. B., Echols, N., Headd, J. J., Hung, L.-W., Jain, S., Kapral, G. J., Grosse Kunstleve, R. W., et al. (2011) · Methods · doi:10.1016/j.ymeth.2011.07.005 · Cited by 891
Metadata
- Authors
- Agarwal, R. C.
- Venue
- Acta Crystallographica Section A
- Published
- 1978-09-01
- Volume
- 34
- Issue
- 5
- Pages
- 791-809
- ISSN
- 0567-7394 (ISSN-L)
- OpenAlex
- W2110721623
- Cited by
- 193
- References
- 0
- FWCI
- 2.74
- Type
- journal article
- Language
- en
- Open access
- closed
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- Agarwal, R. C. (1978). A new least-squares refinement technique based on the fast Fourier transform algorithm. Acta Crystallographica Section A. https://doi.org/10.1107/s0567739478001618
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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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