You may already have good .pdb format coordinates for your ligand, inhibitor, ion, etc. If not, start out by searching the HIC-Up site for your molecule. Once you've gotten the .pdb format coordinates, run it through Shelxpro using option [J]:
You'll be asked to enter the unit cell parameters if they are not present
in the header information of your .pdb file. Shelxpro will
output a .dfx file that contains the appropriate restraints.
Below, is an example output for a 'TRIS' molecule obtained from the HIC-Up
Cut and paste this into your .ins file.
: You likely have a line in your .ins file that reads:
CONN 0 O_??? > LAST
where ??? is the residue number of your first water molecule.
If you have anything with a residue number greater than ??? other than water, this CONN command will tell Shelx that all the atoms in that residue have a connectivity of ZERO!
Therefore, make certain that the residue numbers of the water molecules
are higher than those of all other residues!
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