I really dont think this is a very good idea - B values are correlated
to the optimum position of the atom - if thast is a fraction of an A out
the B factor will be much higher than it should be..
Eleanor
Hailiang Zhang wrote:
Dear Pavel:
Thanks a lot! I will try phenix.refine!
Best Regards, Hailaing
Hi Hailiang,
you didn't specify which program you are using...
For example, you can do it in phenix.refine:
phenix.refine model.pdb data.mtz strategy=individual_adp
adp.individual.iso="chain A and resseq 123"
which will refine isotropic ADPs for residue number 123 in chain A only,
or
phenix.refine model.pdb data.mtz strategy=individual_adp
adp.individual.aniso="chain A and resseq 123"
which will refine anisotropic ADPs for residue number 123 in chain A only.
You can do it in Shelxl too. Don't know about other programs.
Pavel.
On 8/15/10 10:35 AM, Hailiang Zhang wrote:
Hi there:
For a PDB with B values refined, if I modify/addto its local structure
(mutation, add 1 residue...), is there any way I can refine the B values
only for the modified/added structure while keeping already refined B
values unchanged?
Thanks!
Best Regards, Hailiang
