Hello: I am using CCP4 version 6.1.1 now. I refine protein-small molecule complexes (the small molecules are new and hence I have to input the cif file). In the previous versions of CCP4, refmac used to fail and generate a cif file in the first run when I introduce the inhibitor into the pdb file. Now, in the new version, refmac doesn't run at all and asks me to input the cif file.
I tried Sketcher but the problem is Sketcher is opening a proline molecule although I am trying to open my inhibitor molecule as a pdb file (again this problem is not there before) In my experience the cif files generated by refmac and sketcher are slightly different, at least for the molecules I am working with, and the ones generated by refmac are correct. Although there are other programs that generate cif files, I would like to generate them using refmac if possible. Any help would be greatly appreciated. Thanks, Madhavi
