However, I would� try different refinement strategy, for example:
1) you do SA refinement first;
2) then you do regular refinement + TLS.
How to do SA refinement only?
The RMSD of bonds and angles after either SA or combined refinement are about 0.006 and 0.851 respectively.� Don't you guys think the geometry restraints are too tight?�
At 2.5A resolution I wouldn't worry about these values. The resolution is low enough to keep the geometry tight.
I thought the goal of the refinement for geometry is 0.02 and 2 for rmsd bonds and angle.
Another questions.� After SA or refinement, the B factors vary a lot.� In the same residue, B factors jump from 5 to 70.� and� for the next residue, B factors are from 40 to 90.� The B factors don't look like well restrained.� Are these numbers normal?� I don't see this kind behavior of B factor in other refinement programs.