Thermolysin:Phosphoramidon
CELL 94.1 94.1 131.4 90 90 120 INCLUDE /usr/local/tnt/data/symmetry/p6122.dat FO tln_phrm.hkl RESOLUTION 2.3 INCLUDE tln.seq RESIDUE SUGAR RHAM PEP1 PHOSLINK RESIDUE PEP1 LEU PEP2 PEPTIDE RESIDUE PEP2 TRP MYEND CTERM RESIDUE MYEND OXY RESIDUE SOL2 WTR CONSTANT OCC INCLUDE phrmgeo.dat WEIGHT RFACTOR 0.0010 WEIGHT BOND 0.8 ANGLE 1.3 TORSION 0 WEIGHT TRIGONAL 2 PLANE 5 CONTACT 10 BCORREL 1
The complexes of the endoprotease Thermolysin with a number of inhibitors have been refined. Usually the binding of an inhibitor will not affect the data stored in the sequence file. Therefore, the sequence file of the apoenzyme is INCLUDEd in this control file and the RESIDUE statements specific to the inhibitor are added. In addition the stereochemical restraints are defined by INCLUDEing the file phrmgeo.dat.
This control file also varies both the positions and temperature factors of all the atoms. At a resolution of 2.3Å one would usually set the BCORREL weight to one.
All the files required to perform refinement on this example are supplied
in $refroot/tnt/doc/examples/phrm. A description of these particular
RESIDUE
statements is given starting on Page 
.