On 10/08/11 18:42, Dr. STEPHEN SIN-YIN, CHUI wrote: > Dear CCP4 users, > > I just wonder if this problem can be solved using Sketcher. > When i use Sketcher (PC or linux) in the CCP4 GUI to generate the > monomer_lib.cif of a ligand (V3OAc.pdb) obtained from CCDC, the geometry of > this > ligand change (see V3Oand the attached files are used. Any comment is highly > appreciated.
Hello Stephen, You just need to minimize the ligand (V30_libcheck.pdb). My understanding is that that is what typically happens for you when using Sketcher. Without the log files and/or button-press-tracking it is hard to know why this hasn't happened already. So just feed it into Refmac or your favourite other minimizer and it will turn out much closer to how you expect (I expect). (As an aside, I believe that the CCDC take a dim view of distributing work derived from their database.) Paul.
