ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0567739480000794
