Hello,
I have a problem with a ligand made in the ccp4 program sketcher. The
ligand has good
geometry and a library description - dictionary, has been created
called aln_mon_lib.cif together with
structure as aln-libcheck.pdb.
The dictionary has been read in coot as Import cif dictionary.
The coordinates have been read in coot.
Even though when trying to regularise the ligand or do real space
refinement of the ligand it can not find the
atom names of the ligand. Also it is not possible to edit chi angles
although all angles appear but
it is not possible to get any fragments to rotate.
I have tried to use smiles to build it with new atom names but since
it is partially a sugar it is difficult to get the chiral centers
correct
by starting from scratch.
Thankful for any explanation.
/Maria
Maria Håkansson, PhD, MAX-lab Crystallization Facility Manager
Senior Scientist
SARomics Biostructures AB
Scheelevägen 22
P. O. Box 724
SE-220 07 Lund, Sweden
Cellular: +46 768 585 706
Direct: +46 46 222 4365
Fax: +46 46 19 12 77
