Hi Bithika,
Basically, I combined the coordinates of the two different conformations of
the ligand (e.g. *ZZZ*), which modeled in Coot individually, in one pdb, and
then put A/B label in front of the residue code and set the occupancy to
0.5, e.g.
ATOM 4052 O2A*AZZZ* X1234 -42.055 -10.565
Dear All,
Can anyone teach me how to refine a ligand in a protein structure with half
occupancy in refmac?
I have tried to combine the coordinates of the two different conformations
of that particular ligand in one pdb, after modeling in Coot individually,
and then changed the occupancy to 0.5
It should be straight forward. A good example you can use is to make
an alternate conformation of a residue in coot. Then you can follow
the generated pdb to modify your ligand. Are you sure refmac won't
run? What is the error message from refmac?
Nian Huang, Ph.D.
Dept. of Biochemistry
UT
