Dear Derek,
I suggest you try 10% for the test set. You should still be able to judge the
effect of
various restraints (or constraints) as long as you keep the same test set. If
you switch test sets, and re-refine, Rfree
might change as much as 2% for a test set consisting of 200 reflections
Hi everyone,
Right now we have one of those very difficult Rfree situations where it's
impossible to generate a single meaningful Rfree set. Since we're in a bit of a
hurry with this structure it would be good if someone could point me in the
right direction. We have crystals with 1542 non-H
Dear Derek,
I suggest you not not use the cross validation at all. With small data sets the
refinement with cross validation is very unstable and the choice of the TEST
set dependent. We explained why and suggested to use an alternative function,
which can use all data in refinement.
Acta
