Global indicators of X-ray data quality
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- 1 April 2001
- journal article
- research article
- Published by International Union of Crystallography (IUCr) in Journal of Applied Crystallography
- Vol. 34 (2) , 130-135
- https://doi.org/10.1107/s0021889800018227
Abstract
Global indicators of the quality of diffraction data are presented and discussed, and are evaluated in terms of their performance with respect to various tasks. Based on the results obtained, it is suggested that some of the conventional indicators still in use in the crystallographic community should be abandoned, such as the nominal resolutiondminor the mergingRfactorRmerge, and replaced by more objective and more meaningful numbers, such as the effective optical resolutiondeff,optand the redundancy-independent mergingRfactorRr.i.m.. Furthermore, it is recommended that the precision-indicating mergingRfactorRp.i.m.should be reported with every diffraction data set published, because it describes the precision of the averaged measurements, which are the quantities normally used in crystallography as observables.Keywords
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