1993
DOI: 10.1107/s0907444992007352
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Assessment of phase accuracy by cross validation: the free R value. Methods and applications

Abstract: Analogies between the free R statistic [Briinger (1992). Nature (London), 355,(472)(473)(474) and the statistical methods of cross validation and bootstrap are discussed. Several new applications which make use of the previously observed correlation between the free R value and the phase accuracy of crystal structures are presented. One application concerns the relative weighting of individual restraint classes in macromolecular refinement. The free R value provides an objective statistical basis for the optim… Show more

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Cited by 440 publications
(328 citation statements)
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“…The solvent atoms and the sulfate/phosphate coordinates were not used to calculate the initial Fo-Fc electron density maps. Five percent of the data were used to calculate the free R-values (Briinger, 1993). The crystallographic data are summarized in Table 1.…”
Section: Methodsmentioning
confidence: 99%
“…The solvent atoms and the sulfate/phosphate coordinates were not used to calculate the initial Fo-Fc electron density maps. Five percent of the data were used to calculate the free R-values (Briinger, 1993). The crystallographic data are summarized in Table 1.…”
Section: Methodsmentioning
confidence: 99%
“…The CCP4 suite was used for data reduction (CCP4, 1994). Five percent of the dataset for each mutant was flagged for calculation of the free R factor (Brunger, 1992(Brunger, , 1993) during refinement. The same reflections were flagged for all structures to minimize coupling of reflections between calculated and observed structure factors (Kleywegt and Brunger, 1996).…”
Section: Expression and Purification Of The Wild-type And Mutantsmentioning
confidence: 99%
“…Both conventional R cryst and R free (20) values (10% of total reflections) were used to monitor refinement progress. Initially, rigid body refinement was conducted for the whole Fab molecule.…”
Section: Refinementmentioning
confidence: 99%