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- Publisher
- Wiley
- Copyright
- Copyright © 2012 Wiley Subscription Services, Inc., A Wiley Company
- ISSN
- 0108-7673
- eISSN
- 1600-5724
- DOI
- 10.1107/S0108767312014535
- Publisher site
- See Article on Publisher Site
Abstract
The rigid‐bond model [Hirshfeld (1976). Acta Cryst. A32, 239–244] states that the mean‐square displacements of two atoms are equal in the direction of the bond joining them. This criterion is widely used for verification (as intended by Hirshfeld) and also as a restraint in structure refinement as suggested by Rollett [Crystallographic Computing (1970), edited by F. R. Ahmed et al., pp. 167–181. Copenhagen: Munksgaard]. By reformulating this condition, so that the relative motion of the two atoms is required to be perpendicular to the bond, the number of restraints that can be applied per anisotropic atom is increased from about one to about three. Application of this condition to 1,3‐distances in addition to the 1,2‐distances means that on average just over six restraints can be applied to the six anisotropic displacement parameters of each atom. This concept is tested against very high resolution data of a small peptide and employed as a restraint for protein refinement at more modest resolution (e.g. 1.7 Å).
Journal
Acta Crystallographica Section A: Foundations and Advances – Wiley
Published: Jan 1, 2012
Keywords: ; ;