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[ccp4bb]: I to F... and F^2 refinement
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F^2 refinement is generally standard in small molecule refinement, and now
becoming more accepted with the use of SHELX. The main difficulty with
protein refinement with F^2 is (1) determining a reasonable overall scale
factor, since the model is poor, and (2) using initially unit weights, rather
than 'real' weights. The general approach now in use is to refine the protein
structure to the best model with CNS, etc., and then use SHELX. If there are
problems, you will notice that the B's are chaotic.
Bernie Santarsiero