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Better models by discarding data?

In macromolecular X-ray crystallography, typical data sets have substantial multiplicity. This can be used to calculate the consistency of repeated measurements and thereby assess data quality. Recently, the properties of a correlation coefficient, CC(1/2), that can be used for this purpose were cha...

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Detalles Bibliográficos
Autores principales: Diederichs, K., Karplus, P. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3689524/
https://www.ncbi.nlm.nih.gov/pubmed/23793147
http://dx.doi.org/10.1107/S0907444913001121
Descripción
Sumario:In macromolecular X-ray crystallography, typical data sets have substantial multiplicity. This can be used to calculate the consistency of repeated measurements and thereby assess data quality. Recently, the properties of a correlation coefficient, CC(1/2), that can be used for this purpose were characterized and it was shown that CC(1/2) has superior properties compared with ‘merging’ R values. A derived quantity, CC*, links data and model quality. Using experimental data sets, the behaviour of CC(1/2) and the more conventional indicators were compared in two situations of practical importance: merging data sets from different crystals and selectively rejecting weak observations or (merged) unique reflections from a data set. In these situations controlled ‘paired-refinement’ tests show that even though discarding the weaker data leads to improvements in the merging R values, the refined models based on these data are of lower quality. These results show the folly of such data-filtering practices aimed at improving the merging R values. Interestingly, in all of these tests CC(1/2) is the one data-quality indicator for which the behaviour accurately reflects which of the alternative data-handling strategies results in the best-quality refined model. Its properties in the presence of systematic error are documented and discussed.