I do know how to refine the same residue with multiple conformations, but this is different situation that is the 2 molecules have different residue names.
Friday On Fri, Feb 27, 2026 at 1:13 PM Friday <[email protected]> wrote: > Hi All, > > I have a questions for refinement of a partially hydrolysed GMPPNP > structure. From the Fo-Fc difference density, I can tell part of the > density for the gamma phosphate represents the original gamma phosphate of > GMPPNP, and part of the density represents PO4- ion which is the product > of GMPPNP hydrolysis. I tried to model both molecules (GMPPNP, and GNH+PO4 > -) and give 0.5 occupancy for both molecules. Obviously the refinement > did not work because 2 molecules are too close to each other. > > The questions is: how do I set up the phenix.refine so that the 2 > molecules can be refined together. > > > Thanks a lot! > > Friday > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
