[phenixbb] selection of different residue ranges for a NCS group

Andres PALENCIA palencia at embl.fr
Thu Mar 7 10:49:27 PST 2013

Dear All,

I am trying to select different regions of the same protein to be 
included in the same NCS group before refinement. This correspond to the 
core of a protein.
Additionally, I would define other NCS groups for external domains. I 
have 4 protein/RNA complexes in the asu, P1.
Here are the residue ranges for the NCS group corresponding to the core 
of the protein (invariant):

Chain A and resseq: 1:156, 188-227, 413:568, 629:794

this should be the reference group, to match the same region in the 
other 3 monomers (C, E. G).
Other NCS groups will include the RNA, as well as other external 

Chain B and resseq: 1: 87
This is the RNA molecule, that should match the other 3 monomers (D, F, 

Chain A resseq: 157:187
this is a external domain, to match the other protein monomer (C, E, G)

and so on.... for other external domain

I have seen that there is the possibility to use user-defined NCS 
groups, by using:

* ncs_groups.params
* or modifying the GUI by editing the atom selection

For the external domains I think is easy as the syntax is only one 
line, however for the core of the protein I do not manage to select 
properly the different residue ranges.

Could anybody please help on that? what would be the easiest way to do 
that? Can I for example creat a ncs_groups.params file and add it to 
phenix.refine in the GUI?

Thanks in advance,


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