Dear Rex,

Here (http://www.phenix-online.org/documentation/reference/refinement.html#refinement-of-coordinates) is some documentation for the command line version.
Basically

  1. One rigid body group per chain (default behavior):

    % phenix.refine data.hkl model.pdb strategy=rigid_body
    
  2. Multiple groups (requires a basic knowledge of the PHENIX atom selection language, see below):

    % phenix.refine data.hkl model.pdb strategy=rigid_body \
      sites.rigid_body="chain A" sites.rigid_body="chain B"
    

    This will refine the chain A and chain B as two rigid bodies. The rest of the model will be kept fixed.

  3. If there are many rigid groups to define, typing them in the command line may be a tedious exercise. In this case a better alternative is to create a parameter file rigid_body_selections containing the following lines:

    refinement.refine.sites {
      rigid_body = chain A
      rigid_body = chain B
    }
    

    The command line will then be:

    % phenix.refine data.hkl model.pdb strategy=rigid_body \
      rigid_body_selections.params
    

    Files like this can be created, for example, by copy-and-paste from the complete list of parameters (phenix.refine --show-defaults=all).


And here (http://www.phenix-online.org/documentation/reference/refine_gui.html#refinement-settings) is some documentation for the GUI.

So "Modify selections for" (choose Rigid body from the dropdown menu) will let you define the selections, either with text (e.g. "chain A and resseq 1:100"), or by using the "View/Pick" GUI, where you can select atoms.


Hope this helps!

Best regards,

Folmer








2015-11-11 12:38 GMT+01:00 Rex Palmer <rex.palmer@btinternet.com>:
We have 1.5A resolution data for a heterodimeric protein with linked A and B chains. Phenix MR has produced a promising solution. We would now like to perform an initial refinement using Phenix with the A chain and B chain individually treated as rigid bodies.
Is this possible with Phenix and if so how?    
 

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--
Folmer Fredslund