Hi there: I want to reproduce the R factor provided by PDB file. The structure was refined by REFMAC, and so I think if I try a REFMAC refinement based on the pdb file and reflection data, the initial R factor given by REFMAC should be it.
The pdb file provides residual B factors with TLS given by the header. I therefore generated the PDB with the total anisotropic B, based on which I tried REFMAC. However, the initial R_free was higher than provide by PDB (0.226 vs 0.216). Not sure why I can't reproduce R based on the same program. Thanks for any advice. Best Regards, Hailiang
