Alun R. Coker schrieb:
Hi All,I have been in the habit of transferring my initial free R assignments to any new data sets or to isomorphous data sets such as substrate complexes. Although theoretically this is necessary to obtain a valid free R many of my colleagues maintain that this is completely unnecessary in practice. Does anyone on the list have a view on this or has anyone tested to see if it makes any difference.Alun.
Alun,I completely agree with you about the way how to treat R-free reflections. If you want to have an unbiased R-free then you need to set these reflections aside for all refinement calculations of a project, and this applies to all datasets you collect, as long as they are isomorphous. This is especially important for low resolution work where the danger of overfitting is highest.
Kay
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