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| Volume 7 Issue 2 Year 2012 | ||
The Use of Refmac Crystallographic Refinement Program for Detection of Alternative Conformations in Biological Macromolecules
Sobolev O.V., Lunin V.Yu. Institute of Mathematical Problems of Biology, Russian Academy of Sciences, Pushchino, Moscow Region, 142290, Russia Abstract. The analysis of the shifts of atomic centers in unrestrained crystallographic refinement of macromolecular structure enables the detection of alternative conformations of polypeptide chain fragments. Decision-making procedures of the presence or absence of alternative conformations for a particular fragment are based on statistical analysis of atomic shifts obtained during the trial unrestrained refinement of large number of protein structures. The analysis also showed that probability distributions of atomic shifts appear to depend on the program used for refinement, so the decision making procedures should be adapted to the refinement program. The construction of databases with atomic shifts, their analysis and the development of automatic decision-making procedures for detection of alternative conformations with the use of popular refinement program Refmac are described in this paper. |
Table of Contents
Original Article
Math. Biol. Bioinf. 2012;7(2):692-702 doi: 10.17537/2012.7.692 published in Russian Abstract (rus.) Abstract (eng.) Full text (rus., pdf) References Translation into English Math. Biol. Bioinf. 2012;7(2):t16-t24 doi: 10.17537/2012.7.t16 Full text (eng., pdf)
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