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
