Description: We examine procedures for detecting the point-group symmetryof macromolecular datasets and propose enhancements. To validate apoint-group, it is sufficient to compare pairs of Bragg reflections thatare related by each of the group's component symmetry operators.Correlation is commonly expressed in the form of a single statisticalquantity (such as Rmerge) that incorporates information from all of theobserved reflections. However, the usual practice of weighting all pairsof symmetry-related intensities equally can obscure the fact that thevarious symmetry operators of the point-group contribute differingfractions of the total set. In some cases where particular symmetryelements are significantly under-represented, statistics calculatedglobally over all observations do not permit conclusions about thepoint-group and Patterson symmetry. The problem can be avoided byrepartitioning the data in a way that explicitly takes note of individualoperators. The new analysis methods, incorporated into the programLABELIT (cci.lbl.gov/labelit), can be performed early enough during dataacquisition, and are quick enough, that it is feasible to pause tooptimize the data collection strategy.
Date: January 9, 2006
Creator: Sauter, Nicholas K.; Grosse-Kunstleve, Ralf W. & Adams, Paul D.
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