Better models by discarding data? Public Deposited

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  • 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[subscript 1/2], that can be used for this purpose were characterized and it was shown that CC[subscript 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[subscript 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[subscript 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.
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  • Diederichs, K., & Karplus, P. (2013). Better models by discarding data? Acta Crystallographica Section d-Biological Crystallography, 69, 1215-1222. doi:10.1107/S0907444913001121
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  • description.provenance : Approved for entry into archive by Deborah Campbell(deborah.campbell@oregonstate.edu) on 2013-07-29T16:08:11Z (GMT) No. of bitstreams: 1 Karplus,PABiochemistryBiophysicsBetterModelsDiscarding.pdf: 624591 bytes, checksum: 2872ebe0835a379899c288ca615162fb (MD5)
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  • description.provenance : Submitted by Deborah Campbell (deborah.campbell@oregonstate.edu) on 2013-07-29T15:48:42Z No. of bitstreams: 1 Karplus,PABiochemistryBiophysicsBetterModelsDiscarding.pdf: 624591 bytes, checksum: 2872ebe0835a379899c288ca615162fb (MD5)

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