Better models by discarding data?


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DIEDERICHS, Kay, P. Andrew KARPLUS, 2013. Better models by discarding data?. In: Acta Crystallographica Section D : Biological Crystallography. 69(7), pp. 1215-1222. ISSN 0907-4449. eISSN 1399-0047

@article{Diederichs2013-07Bette-26309, title={Better models by discarding data?}, year={2013}, doi={10.1107/S0907444913001121}, number={7}, volume={69}, issn={0907-4449}, journal={Acta Crystallographica Section D : Biological Crystallography}, pages={1215--1222}, author={Diederichs, Kay and Karplus, P. Andrew} }

2014-02-11T13:38:17Z Karplus, P. Andrew eng 2013-07 deposit-license Better models by discarding data? Diederichs, Kay 2014-02-11T13:38:17Z 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<sub>1/2</sub>, that can be used for this purpose were characterized and it was shown that CC<sub>1/2</sub> 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<sub>1/2</sub> 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<sub>1/2</sub> 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. Diederichs, Kay Acta Crystallographica Section D ; 69 (2013), 7. - S. 1215-1222 Karplus, P. Andrew

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