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 <pafonine@lbl.gov> wrote:
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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