[phenixbb] NCS restraints with TLS

sbiswas2 at ncsu.edu sbiswas2 at ncsu.edu
Fri Sep 25 13:03:47 PDT 2009

Hi Joe,
Try doing NCS refinement in CNS and then when you have done considerable
refinement use the final pdb file (when you think your model is complete)
for TLS refinement in REFMAC. This has worked for me.You just need to
define a TLS unit and use that as an input.

> 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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