We have installed the new version of CCP4 6.3.0 (REFMAC 5.7.0029) lately.
I noticed that the "TLS & restrained refinement" in the new version somehow
messed up the B factor calculation, many atoms with the residual B factor
down to the minimum (2.0) value in the output PDB file, and both the
resulting R (Rfree) and RMS were high. However, the identical refinement
using the older version CCP4 (6.2.0, REFMAC 5.6.0117) ran okay with nice
geometries and low R (Rfree).
I am not sure if this problem is due to our installation (configuration)
or more generic with the new version. Please advice.
Best,
Huiying
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Huiying Li, Ph. D
Department of Molecular Biology and Biochemistry
Natural Sciences I, Rm 2443
University of California at Irvine
Irvine, CA 92697, USA
Tel: 949-824-4322(or -1953); Fax: 949-824-3280
email: h...@uci.edu
