Re: [ccp4bb] Group B factors in refmac

2010-02-17 Thread Ed Pozharski
Nick, there was a discussion of this three weeks ago. Check this thread http://www.mail-archive.com/ccp4bb@jiscmail.ac.uk/msg14133.html I still maintain the view that appropriately tight restraints are the way to go and not the grouped B-factor refinement (at least not the way it is currently i

[ccp4bb] Group B factors in refmac

2010-02-17 Thread Nicholas Keep
We have been solving a protein complex at 3.1 A by molecular replacement. One copy of two chains in the asymmetric unit. The two chains have fairly different average B factors. As would be expected isotropic B factors in refmac overfits the data and leaves a large gap between R and Rfree. TLS