Hi XJXJ, Did you create a library for this yourself? If you fix the ligand into the density and use those coordinates to create a monomer library for it in refmac, and use this during refinement, it might let it stay that way. Arti
> Hi there, > I am trying to build a new ligand that I need to put > into my structure. The problem I have right now is > that, after regularising the molecule, a six-member > ring always flip to the opposite orientation (the > electron density map is defintely telling me which way > the six-membered ring should go). I tried to fix it > in turbo, but afterwards I cannot do refinememt of the > fixed structure using refmac. The refmac log file > said that all the atoms did not exist in the energetic > library file---enre_lib.cif. Since this molecule is a > totally new compound, I could not find anything close > enough in the existing library. I'm now kind of stuck > on this part. How can I get around this one? > My other question is: are we not allowed to do much > modifications to the ligand in turbo after we finished > building and regularising it in the monomer sketcher? > > Thanks a lot! > Xiaofei > > __________________________________________________ > Do You Yahoo!? > Tired of spam? Yahoo! Mail has the best spam protection around > http://mail.yahoo.com > Arti S. Pandey Graduate Student Chemistry and Biochemistry Montana State University Bozeman,MT 59717
