Unrestrained reciprocal space refinement of macromolecular structures as a tool to indicate alternative conformations
Sobolev Ξ. V., Lunin V. Y.
Institute of Mathematical Problems of Biology Russian Academy of Sciences, Pushchino, Moscow Region, 142290, Russia
Pushchino State University, Pushchino, Moscow Region, 142290, Russia
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.