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[ccp4bb]: overlapping TLS groups in refmac5 and tlsanal?
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I wanted to try refinement of a multi-group TLS model as follows:
TLS group 1: residues 12345678910.....250
TLS group 2: residues 4567
TLS group 3: residues 110111112113
and so on. What I am describing is a bulk libraration of the whole
chain, superimposed on which is separation libration of smaller groups
(turns, loops, individual sidechains).
Refmac5 seems to deal with this just fine. The refinement is stable;
R and Rfree are improved over a model with only a single TLS group.
The Biso values in the output PDB file look plausible, and they track
the Biso values from a single TLS model except for those residues
contained in the additional TLS groups.
However, when I try to run the resulting PDB file through tlsanl,
I get the following error message:
*** ERROR: OVERLAPPING ISO/ANISO/TLS GROUPS: 1 6 ATOM: N A 8 102
So, two obvious questions:
1) Does refmac5 in fact properly handle the case of overlapping TLS
groups, as it seems to do?
2) Is there any reason why tlsanl cannot be made to process the
result of such a multi-group TLS refinement?
If it's just a matter of adding code to tlsanl I can have a look at it
myself. If, however, there is some fundamental reason why this cannot
work I'd rather hear about it before spending a lot of time on the
problem. And if I''ve been mis-using refmac5 then I'd better find that
out also.
thanks,
Ethan
--
Ethan A Merritt merritt@u.washington.edu
Biomolecular Structure Center Box 357742
University of Washington, Seattle, WA 98195
phone: (206)543-1421
FAX: (206)685-7002