[ccp4bb]: Using new library in Refmac5

["Pavel Golubkov" <pgolubkov@hotmail.com>]

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I am having problems refining my ligand in Refmac5 in ccp4.1.1i. I have 3 
monomers and 3 CoA molecules in the pdb file. The monomers by themselves 
refined just fine, but I want to refine with the ligand. I don't want to use 
the refmac5 library for CoA, so I created my own from pdb using Sketcher. My 
question is, which library do I give refmac for LIB_IN? I am still refining 
protein, so I need mon_lib_prot.cif, but I don't want refmac to use its own 
CoA library in mon_lib_1.cif and instead use COA_mon_lib.cif that came out 
of Sketcher. I tried specifying this library when setting up refmac, but I 
get the error:
Number of atoms    :    5238
  Number of residues :     672
  Number of chains   :       6
  I am reading library. Please wait.
                mon_lib.cif
  WARNING : COA      : program can not match library description....
                          program will create new complete description
  WARNING : COA      : default angle value will used
                  chem_type : P   -O2  -C     120.000 (P3  -O3' -C3' )
  WARNING : COA      : default angle value will used
                  chem_type : C   -CT  -NR5   109.500 (C2' -C1' -N9  )
.......... etc.
Which to me looks like it doesn't know what COA is. By the way, this new 
library works, I tried loading it in Sketcher and it correctly lists COA as 
the only non-polymer ligand with correct geometry and atom names. I guess a 
more general question would be how to make refmac use its default library 
for peptide, but user-specified library for ligand? Any help would be 
greatly appreciated.


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