Hi I quite new to the phenix environemnt and just ran a phenix refinement with the following command line
phenix.refine myfile.mtz mymodel.pdb
simulated_annealing=true model.ncs refinement.main.ncs=true --overwrite
refinement.ncs.excessive_distance_limit=None
>phenix_06_18_2008_2.log
The model.ncs file is structured as follows
refinement.ncs.restraint_group {
reference = chain A
selection = chain B
selection = chain C
selection = chain D
}
My data is good to 3.3 A ( membrane protein) and thus far I have been refining with refmac5. After the phenix run indicated above, I had a dramatic reduction in r/rfree ( post refmac 33/36 AND post phenix 28/31). This is despite relatively small changes to my model by the simulated annealing refinement.
I have a few questions about the process and am hoping some phenix veterans can help me out.
1) At my resolution I guess I should at best be refining only one B-factor / ADP per residue is this the default behavior with the command line above
2) I have seen the emails about syntax for forcing group-B refinement at this location and this one .
Basically they use strategy=group_adp . I am imagining this calculates one ADP per residue or per defined group. In my case if I force the behavior with the syntax , how is group ADP for NCS-mates handled?
3) On a general note , when I say phenix.refine --show-defaults , the section on strategy has a long list, what do the asterisks (*) in the syntax mean .Does that mean those are the defaults .
Also how can I infer the syntax from this hierarchy?
Sorry for the long list of questions but I am very happy with phenix and just thought I should understand the syntax better.
Thanks for your help
Hari Jayaram
Attachments:
phenix.refine --show-defaults returns
refine {
strategy = *individual_sites rigid_body *individual_adp group_adp tls \
individual_occupancies group_occupancies group_anomalous
sites {
individual = None
rigid_body = None
}
adp {
individual {
isotropic = None
anisotropic = None
}
group = None
one_adp_group_per_residue = True
tls = None
}