Linking crystallographic model and data quality.
Ontology highlight
ABSTRACT:
SUBMITTER: Karplus PA
PROVIDER: S-EPMC3457925 | biostudies-literature | 2012 May
REPOSITORIES: biostudies-literature
Publications
Linking crystallographic model and data quality.
Karplus P Andrew PA Diederichs Kay K
Science (New York, N.Y.) 20120501 6084
In macromolecular x-ray crystallography, refinement R values measure the agreement between observed and calculated data. Analogously, R(merge) values reporting on the agreement between multiple measurements of a given reflection are used to assess data quality. Here, we show that despite their widespread use, R(merge) values are poorly suited for determining the high-resolution limit and that current standard protocols discard much useful data. We introduce a statistic that estimates the correla ...[more]
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