I dont understand it either but I have also found there are problems
with starting again from the previous end point..
If you have run TLSANL after the refinement, then the TLSOUT would be
totally inappropriate to start from..
The TLS records n the PDB file and the ANISOU records are completely out
of step with your coordinates..
However if you havent run TLSANL then I would expect you should be able
to start again..
But any rebuilt parts of the structure would not be properly described
so it seems simpler to once again set all starting Bs to a fixed value,
and let the TLS groups do their bit..
Eleanor
Matthias Zebisch wrote:
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.
