[phenixbb] refinement with a covalent inhibitor.

[Nigel W Moriarty]

Maia

I took a look at the PDB entry 3C9E.  The covalently bound ligand can be 
taken care of using the CIF link files.  The chain of sugars is a 
different matter.  There is a LINK to a symmetry copy such that the 
chain continues into the next ASU forming an infinite chain.  I've 
started working on code to generate the needed files for refinement.  If 
you need the files today, I can generated them with my test code and you 
can use them with the current version of PHENIX.

Is the sugar chain the same as in 3C9E?

Nigel

-- 
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709
Fax   : 510-486-5909
Email : NWMoriarty at LBL.gov
Web   : CCI.LBL.gov