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Protein, Special Geometry

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 gif.



Dale Edwin Tronrud
Wed Jul 5 13:21:03 PDT 2000