R-free
The conventional R-factor measures agreement between observed and calculated amplitudes but falls as parameters are added, so a random 5–10% of reflections is excluded from refinement and scored separately as R-free. A large R-free minus R gap signals over-fitting; R-free is the honest measure of model quality.
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The conventional R-factor measures agreement between observed and calculated amplitudes but falls as parameters are added, so a random 5–10% of reflections is excluded from refinement and scored separately as R-free. A large R-free minus R gap signals over-fitting; R-free is the honest measure of model quality.
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