Dear BB!
I have a strange problem with TLS refinement and refmac.
In my AU there are 4 monomers of the same protein.
Based on structural subdomains I defined 3 TLS groups for each of those
monomers so that the overall TLS group number is 12.
When I do TLS and restrained refinement from the GUI using my TLSIN file
which has only the group definitions,
everything seems fine. I only get quite a few atoms with residul B factor
with the strangely exact value of 2.00. Is this normal?
I had this also for waters but could overcome this with the keyword "TLSD
waters exclude".
R factors go down to 18%/22.5% (mild anisiotropic diffraction to 1.8A in the
best direction).
Now, my real problem is, that when I continue with model building and
refinement (restrained with fixed TLS or TLS+restrained),
I would like to use the original TLSOUT as the new TLSIN file. When I do so,
the R factors rather go up ending with values higher
then when leaving out TLS completely (~25%/30%).
Can someone explain to me why this happens? I would rather like to avoid
rerunning TLS everytime again as it is very time consuming.
Any help is greatly appericiated.
Matthias
PS: I have this issue also for other proteins.
