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A restrained-parameter structure-factor least-squares refinement procedure for large asymmetric units
Abstract
A rapidly converging method for refining approximate atomic models is presented. It combines the conditional structure-factor least-squares procedure described by Waser [Acta Cryst. (1963). 16, 1091-1094] with the conjugate gradient method for solving linear systems [Hestenes & Stiefel, J. Res. Natl. Bur. Stand. (1952). 49, 409-436]. The method allows simultaneous variation of all of the structural parameters, although less than 1% of the derivative matrix need be calculated and stored for large systems and less than {{1}\over{64}}th of the diffraction data accessible with Cu radiation need be used. Applications involving a 240 atom mineral and an 812 atom protein are mentioned.
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Cited by
Sheldrick, G. M. (2008) · Acta Crystallographica Section A Foundations of Crystallography · doi:10.1107/s0108767307043930 · Cited by 87,804
Wold, S., Ruhe, A., Wold, H., & Dunn, III (1984) · SIAM Journal on Scientific and Statistical Computing · doi:10.1137/0905052 · Cited by 2,529
Structure of ribonuclease H phased at 2 a resolution by MAD analysis of the selenomethionyl protein
Yang, W., Hendrickson, W. A., Crouch, R. J., & Satow, Y. (1990) · Science · doi:10.1126/science.2169648 · Cited by 473
Crystallographic studies of the dynamic properties of lysozyme
Artymiuk, P. J., Blake, C. C. F., Grace, D. E. P., Oatley, S. J., Phillips, D. C., & Sternberg, M. J. E. (1979) · Nature · doi:10.1038/280563a0 · Cited by 438
Monaco, H. L., Zanotti, G., Spadon, P., Bolognesi, M., Sawyer, L., & Eliopoulos, E. E. (1987) · Journal of Molecular Biology · doi:10.1016/0022-2836(87)90476-1 · Cited by 334
Metadata
- Authors
- Konnert, J. H.
- Venue
- Acta Crystallographica Section A
- Published
- 1976-07-01
- Volume
- 32
- Issue
- 4
- Pages
- 614-617
- ISSN
- 0567-7394 (ISSN-L)
- OpenAlex
- W1984148863
- Cited by
- 159
- References
- 0
- FWCI
- 7.26
- Type
- journal article
- Language
- en
- Open access
- closed
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