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
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