[phenixbb] NCS restraints with TLS

Joe Krahn krahn at niehs.nih.gov
Fri Sep 25 11:03:07 PDT 2009

I am using NCS restraints with TLS. It seems that the NCS B-factor 
restraints are applied to the overall B-factor, rather than just the 
non-TLS part. Is this correct?

In my structure, the disorder varies quite a bit among equivalent 
molecules, and I don't get good results unless the b_factor_weight is 
about 1e-3 or less.

I am experimenting with NCS restraints in CNS, where each pair of 
coordinates allows an LSQ fit of B-factor scale and offset to be 
excluded from the B restraints. It would probably work even better with 
TLS, which CNS does not have. I don't know if anyone has tried this, but 
I think that overall molecular B-factor differences are fairly common.

Joe Krahn

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