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.
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