This article is cited in 2 papers

Proceedings of The International Conference "Mathematical Biology and Bioinformatics"

Unrestrained reciprocal space refinement of macromolecular structures as a tool to indicate alternative conformations

O. V. Sobolev^ab, V. Yu. Lunin<sup>a

a</sup> Institute of Mathematical Problems of Biology, Russian Academy of Sciences
^b Pushchino State University

Abstract: The detection of side chains in protein molecules that are present in crystal in alternative conformations is a laborious part of macromolecule structure determination by X-ray analysis. In our work we show, that significant changes of atom coordinates during X-ray refinement without stereochemical restraints may indicate the presence of alternative conformations.

Key words: structure of biological macromolecules, crystallographic refinement, alternative conformations.

UDC: 548.737

Received 01.11.2008, Published 11.11.2008