Dear All, I tried to calculate the shape complementarity parameter using Sc in CCP4. But, this gave me error message as follows:
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> $TEXT:Warning: $$ comment $$ WARNING: No Space group given on PDB CRYST1 line $$ <!--SUMMARY_END--></FONT></B> UNFORMATTED SCRATCH file opened on unit 7 <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> Logical name: SCTEMP, Filename: /tmp/jhbae/sc_tmp.02978 <!--SUMMARY_END--></FONT></B> Number of atoms read from PDB file: 4144 GRASP mode disabled - no Grasp output will be produced Selection commands: ------------------- Molecule 1 Number of atoms selected in chain A = 2372 Molecule 2 Number of atoms selected in chain B = 1772 Parameter values ---------------- Dot density : 15.00 per square Angstrom Interface separation : 8.00 Angstroms Trim width : 1.50 Angstroms Probe radius : 1.70 Angstroms Weight factor : .50 per square Angstrom No radius found for Residue PTR Atom CG <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> SC: S/r assign_r: no radius for residue/atom SC: S/r assign_r: no radius for residue/atom Times: User: 0.1s System: 0.0s Elapsed: 0:00 I don't understand why the program complains that the PDB file doesn't give space group information nor any radius for the calculation. I copied the head of the file below. CRYST1 133.935 64.596 94.209 90.00 96.50 90.00 C 2 4 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.007466 0.000000 0.000850 0.00000 SCALE2 0.000000 0.015481 0.000000 0.00000 SCALE3 0.000000 0.000000 0.010683 0.00000 Please, give me advices so that i can solve it. Or, tell me if I can calculate the parameter with other method. Thank you in advance.
