Linking crystallographic model and data quality

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KARPLUS, P. Andrew, Kay DIEDERICHS, 2012. Linking crystallographic model and data quality. In: Science. 336(6084), pp. 1030-1033. ISSN 0036-8075. eISSN 1095-9203. Available under: doi: 10.1126/science.1218231

@article{Karplus2012-05-25Linki-20812, title={Linking crystallographic model and data quality}, year={2012}, doi={10.1126/science.1218231}, number={6084}, volume={336}, issn={0036-8075}, journal={Science}, pages={1030--1033}, author={Karplus, P. Andrew and Diederichs, Kay} }

<rdf:RDF xmlns:dcterms="" xmlns:dc="" xmlns:rdf="" xmlns:bibo="" xmlns:dspace="" xmlns:foaf="" xmlns:void="" xmlns:xsd="" > <rdf:Description rdf:about=""> <foaf:homepage rdf:resource="http://localhost:8080/jspui"/> <dcterms:bibliographicCitation>Science ; 336 (2012), 6084. - S. 1030-1033</dcterms:bibliographicCitation> <dc:contributor>Diederichs, Kay</dc:contributor> <dcterms:available rdf:datatype="">2012-11-08T09:20:50Z</dcterms:available> <dc:creator>Karplus, P. Andrew</dc:creator> <dcterms:rights rdf:resource=""/> <dspace:hasBitstream rdf:resource=""/> <dc:date rdf:datatype="">2012-11-08T09:20:50Z</dc:date> <dcterms:abstract xml:lang="eng">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 correlation of an observed data set with the underlying (not measurable) true signal; this quantity, CC*, provides a single statistically valid guide for deciding which data are useful. CC* also can be used to assess model and data quality on the same scale, and this reveals when data quality is limiting model improvement.</dcterms:abstract> <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/> <dcterms:title>Linking crystallographic model and data quality</dcterms:title> <dcterms:isPartOf rdf:resource=""/> <bibo:uri rdf:resource=""/> <dspace:isPartOfCollection rdf:resource=""/> <dc:creator>Diederichs, Kay</dc:creator> <dcterms:issued>2012-05-25</dcterms:issued> <dc:rights>terms-of-use</dc:rights> <dcterms:hasPart rdf:resource=""/> <dc:contributor>Karplus, P. Andrew</dc:contributor> <dc:language>eng</dc:language> </rdf:Description> </rdf:RDF>

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