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A restrained-parameter thermal-factor refinement procedure
Abstract
Retention of known geometry, with regard to mean atomic positions, has proved useful in the refinement of macromolecules. In structures with a paucity of diffraction data and large displacements of the atoms from their mean positions, it is also of value to restrain the thermal factors to be consistent with known stereochemistry. This paper presents a technique for accomplishing this by restraining the variances of the interatomic distributions (which are functions of the mean atomic positions and the thermal parameters) to suitably small values. This procedure allows meaningful anisotropic refinement of macromolecules to be carried out with low-resolution diffraction data. Anisotropic thermal parameters obtained in this way should prove useful in understanding the dynamics of the biological functions of macromolecules.
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Cited by
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
Solving the structure of human H ferritin by genetically engineering intermolecular crystal contacts
Lawson, D. M., Artymiuk, P. J., Yewdall, S. J., Smith, J. M. A., Livingstone, J. C., Treffry, A., Luzzago, A., Levi, S., Arosio, P., Cesareni, G., et al. (1991) · Nature · doi:10.1038/349541a0 · Cited by 777
Weakly Polar Interactions In Proteins
Burley, S. K., & Petsko, G. A. (1988) · Advances in Protein Chemistry · doi:10.1016/s0065-3233(08)60376-9 · Cited by 729
Benini, S., Rypniewski, W. R., Wilson, K. S., Miletti, S., Ciurli, S., & Mangani, S. (1999) · Structure · doi:10.1016/s0969-2126(99)80026-4 · Cited by 502
Crystal structure of a bacterial chitinase at 2.3 Å resolution
Perrakis, A., Tews, I., Dauter, Z., Oppenheim, A. B., Chet, I., Wilson, K. S., & Vorgias, C. E. (1994) · Structure · doi:10.1016/s0969-2126(94)00119-7 · Cited by 391
Metadata
- Authors
- Konnert, J. H., & Hendrickson, W. A.
- Venue
- Acta Crystallographica Section A
- Published
- 1980-05-01
- Volume
- 36
- Issue
- 3
- Pages
- 344-350
- ISSN
- 0567-7394 (ISSN-L)
- OpenAlex
- W2155836823
- Cited by
- 307
- References
- 0
- FWCI
- 8.83
- Type
- journal article
- Language
- en
- Open access
- closed
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- Konnert, J. H., & Hendrickson, W. A. (1980). A restrained-parameter thermal-factor refinement procedure. Acta Crystallographica Section A. https://doi.org/10.1107/s0567739480000794
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