Hi,
I was trying to get one ADP per residue using the command as suggested in
the PHENIX document:
*Refining group isotropic B-factors*
One B-factor per residue:
% phenix.refine data.hkl model.pdb strategy=group_adp
See a part of my out pdb file (column 11):
ATOM 6971 C2 ADE F 15 -29.960 -20.547 -31.167 1.00 23.82 F C
ATOM 6972 N1 ADE F 15 -30.382 -20.054 -32.336 1.00 24.20 F N
ATOM 6973 C6 ADE F 15 -30.077 -20.702 -33.471 1.00 21.52 F C
ATOM 6974 N6 ADE F 15 -30.496 -20.192 -34.629 1.00 20.08 F N
ATOM 6975 C5 ADE F 15 -29.321 -21.893 -33.361 1.00 21.08 F C
ATOM 6976 N7 ADE F 15 -28.823 -22.777 -34.307 1.00 22.85 F N
ATOM 6977 C8 ADE F 15 -28.193 -23.670 -33.593 1.00 21.80 F C
ATOM 6978 C2' ADE F 15 -27.648 -25.781 -31.357 1.00 22.11 F C
But, I got different temperature factors for different atoms in the
same residue. Is that what I should get? How can I create one
temperature factor for each residue?
Regards...
Hena
On Thu, May 26, 2011 at 11:05 AM, Pavel Afonine
** Hi Christian,
the problem is that you did not ask phenix.refine to refine the rest of the atoms isotropically (with your command below you only refine anisotropic ADPs of atoms in chain Q, and the B-factors of all the other atoms are not refined):
adp { individual { anisotropic = "chain Q" }
I would do it like this:
adp { individual { anisotropic = chain Q and element CL isotropic = not (chain Q and element CL) } }
Pavel.
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