[phenixbb] ADP group definitions

Roeland Boer rbocri at ibmb.csic.es
Mon Mar 9 03:37:02 PDT 2009

Dear all,

I have a question regarding the definition of the ADP groups. I'm 
refining a structure using a different isotropic B for each domain, 
while applying TLS for some mobile domains (I'm also using NCS 
restraints for all equivalent domains). In the refinement log file, 
however, the isotropic B of the domains refined with TLS, as reported in 
the "TLS refinement" section, is equal to the B of the starting model in 
all refinement macro cycles. It seems, therefore, that the isoB for the 
TLS groups in not refined, although I've included these domains in the 
.adp.group definitions (the log file actually confirms that there are 7 
adp groups). Is it possible to refine TLS and isotropic B's on the same 
part of a model?

I include the input file below.

Thanks for any suggestions,
Roeland Boer.

refinement.refine.adp.tls="chain A and resid 4:132"
refinement.refine.adp.tls="chain B and resid 4:132"
refinement.refine.adp.tls="chain C and resid 4:132"
refinement.refine.adp.tls="chain X and resid 4:132"
refinement.refine.adp.tls="chain Y and resid 4:132"
refinement.refine.adp.tls="chain Z and resid 4:132"
refinement.refine.adp.group="resid 133:203"
refinement.refine.adp.group="chain A and resid 4:132"
refinement.refine.adp.group="chain B and resid 4:132"
refinement.refine.adp.group="chain C and resid 4:132"
refinement.refine.adp.group="chain X and resid 4:132"
refinement.refine.adp.group="chain Y and resid 4:132"
refinement.refine.adp.group="chain Z and resid 4:132"
refinement.main.ncs = True
refinement.ncs.find_automatically = False
refinement.ncs.restraint_group {
  reference = chain A and resid 133:203
  selection = chain B and resid 133:203
  selection = chain C and resid 133:203
  selection = chain X and resid 133:203
  selection = chain Y and resid 133:203
  selection = chain Z and resid 133:203
refinement.ncs.restraint_group {
  reference = chain B and resid 4:132
  selection = chain A and resid 4:132
  selection = chain C and resid 4:132
  selection = chain X and resid 4:132
  selection = chain Y and resid 4:132
  selection = chain Z and resid 4:132

More information about the phenixbb mailing list