NDLI: Better models by discarding data?

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Better models by discarding data?

Content Provider	Semantic Scholar
Author	Diederichs, Kay Karplus, P. Andrew
Copyright Year	2013
Abstract	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, CC1/2, that can be used for this purpose were characterized and it was shown that CC1/2 has superior properties compared with `merging' R values. A derived quantity, CC*, links data and model quality. Using experimental data sets, the behaviour of CC1/2 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 CC1/2 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.
Starting Page	1215
Ending Page	1222
Page Count	8
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://kops.uni-konstanz.de/bitstream/handle/123456789/26309/Diederichs_263092.pdf?isAllowed=y&sequence=2
Alternate Webpage(s)	http://ftp.ncbi.nlm.nih.gov/pub/pmc/bf/46/d-69-01215.PMC3689524.pdf
Alternate Webpage(s)	https://kops.uni-konstanz.de/bitstream/handle/123456789/26309/Diederichs_263092.pdf?isAllowed=y&sequence=2
Alternate Webpage(s)	http://ir.library.oregonstate.edu/xmlui/bitstream/handle/1957/41079/Karplus,PABiochemistryBiophysicsBetterModelsDiscarding.pdf;jsessionid=C033779E4BCFFADD5C77CB2DFF064C9D?sequence=1
PubMed reference number	23793147v1
Alternate Webpage(s)	https://doi.org/10.1107/S0907444913001121
DOI	10.1107/s0907444913001121
Journal	Acta crystallographica. Section D, Biological crystallography
Volume Number	69
Language	English
Access Restriction	Open
Subject Keyword	Clomiphene Coefficient Deny (action) Document completion status - Documented Evaluation Handling (Psychology) Massage Therapy Merge Ninety Nine Protocols documentation alpha-cobratoxin (1-24) amide multiplicity
Content Type	Text
Resource Type	Article

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