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FREE f :

From the set of reflections that satisfy all selection criteria, chose randomly a fraction f and use it as a test set (ie for the calculation of the free R value). Because the number of reflections used for the minimisation has to be relatively small (to make the program practical), the free R value will be calculated over a very small number of reflections. This has two consequences : (i) the standard uncertainty (due to statistical fluctuations) of the free R value is large, and, (ii) because the number of reflections is small, we can not independently scale Fos to Fcs for the test set (which may bias the Rfree ?). The take-home message is that the free R values produced by QS should not be taken at face value.



NMG, January 2005