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© Structural Dynamics Of Macromolecules
The structure of a bacterial analog of the nicotinic receptor (one color per subunit) inserted into the cell membrane (grey and orange). A representation of the volume accessible to ions is shown in yellow.
Publication : Acta crystallographica. Section D, Biological crystallography

Dealing with structural variability in molecular replacement and crystallographic refinement through normal-mode analysis

Scientific Fields
Diseases
Organisms
Applications
Technique

Published in Acta crystallographica. Section D, Biological crystallography - 05 Dec 2007

Delarue M

Link to Pubmed [PMID] – 18094466

Acta Crystallogr. D Biol. Crystallogr. 2008 Jan;64(Pt 1):40-8

Normal-mode analysis (NMA) can be used to generate multiple structural variants of a given template model, thereby increasing the chance of finding the molecular-replacement solution. Here, it is shown that it is also possible to directly refine the amplitudes of the normal modes against experimental data (X-ray or cryo-EM), generalizing rigid-body refinement methods by adding just a few additional degrees of freedom that sample collective and large-amplitude movements. It is also argued that the situation where several (conformations of) models are present simultaneously in the crystal can be studied with adjustable occupancies using techniques derived from statistical thermodynamics and already used in molecular modelling.

https://www.ncbi.nlm.nih.gov/pubmed/18094466