Linking crystallographic model and data quality

Kurzanzeige
dc.contributor.authorKarplus, P. Andrewdeu
dc.contributor.authorDiederichs, Kay
dc.date.accessioned2012-11-08T09:20:50Zdeu
dc.date.available2012-11-08T09:20:50Zdeu
dc.date.issued2012-05-25
dc.description.abstractIn 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.eng
dc.description.versionpublished
dc.identifier.citationScience ; 336 (2012), 6084. - S. 1030-1033deu
dc.identifier.doi10.1126/science.1218231deu
dc.identifier.pmid22628654
dc.identifier.ppn373424191deu
dc.identifier.urihttp://kops.uni-konstanz.de/handle/123456789/20812
dc.language.isoengdeu
dc.legacy.dateIssued2012-11-08deu
dc.rightsterms-of-usedeu
dc.rights.urihttps://rightsstatements.org/page/InC/1.0/deu
dc.subject.ddc570deu
dc.titleLinking crystallographic model and data qualityeng
dc.typeJOURNAL_ARTICLEdeu
dspace.entity.typePublication
kops.citation.bibtex
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  year={2012},
  doi={10.1126/science.1218231},
  title={Linking crystallographic model and data quality},
  number={6084},
  volume={336},
  issn={0036-8075},
  journal={Science},
  pages={1030--1033},
  author={Karplus, P. Andrew and Diederichs, Kay}
}
kops.citation.iso690KARPLUS, P. Andrew, Kay DIEDERICHS, 2012. Linking crystallographic model and data quality. In: Science. 2012, 336(6084), pp. 1030-1033. ISSN 0036-8075. eISSN 1095-9203. Available under: doi: 10.1126/science.1218231deu
kops.citation.iso690KARPLUS, P. Andrew, Kay DIEDERICHS, 2012. Linking crystallographic model and data quality. In: Science. 2012, 336(6084), pp. 1030-1033. ISSN 0036-8075. eISSN 1095-9203. Available under: doi: 10.1126/science.1218231eng
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kops.sourcefield.plainScience. 2012, 336(6084), pp. 1030-1033. ISSN 0036-8075. eISSN 1095-9203. Available under: doi: 10.1126/science.1218231eng
kops.submitter.emailoleg.kozlov@uni-konstanz.dedeu
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