Hi George:
I am facing the same problem reading .pdb file generated from shelxl in coot. I
have tried inserting the space group name in the CRYST1 record but still unable
to read the file. COOT is able to read the .res and .fcf file and I can see the
map but COOT is not allowing me to build the molecule from .res file. I am
trying to refine the solution obtained from direct methods using SHELXS. What
are the parameters that I need to change in the .res or .pdb file to be able to
modify and build the molecule in the first place. Do I have to replace 'Q' with
'C' or some other changes, and then how will I connect the atoms in COOT? The
appearance of the part of the .pdb file is shown below (space group name is
manually inserted).
CRYST1 21.139 51.900 31.090 90.00 104.69 90.00 P 1 21/a 1 1
SCALE1 0.047306 0.000000 0.012400 0.000000
SCALE2 0.000000 0.019268 0.000000 0.000000
SCALE3 0.000000 0.000000 0.033251 0.000000
ATOM 1 S1 0 -0.215 21.413 10.717 1.000 4.73
ATOM 2 S2 0 0.551 21.040 12.581 1.000 4.64
ATOM 3 S3 0 1.526 18.258 7.542 1.000 5.05
ATOM 4 S4 0 0.802 16.539 8.374 1.000 4.95
ATOM 5 S5 0 11.171 22.546 8.376 1.000 5.35
ATOM 6 S6 0 9.747 22.514 6.903 1.000 5.85
ATOM 7 Q2 0 -1.517 23.108 -2.742 1.000 0.41
ATOM 8 Q3 0 -5.977 20.216 -0.493 1.000 1.03
ATOM 9 Q4 0 13.309 15.857 11.911 1.000 1.63
ATOM 10 Q6 0 -2.030 15.341 9.819 1.000 2.42
ATOM 11 Q7 0 0.489 22.190 6.739 1.000 2.46
ATOM 12 Q8 0 -1.247 24.612 5.096 1.000 2.29
ATOM 13 Q9 0 4.588 21.769 11.905 1.000 2.41
ATOM 14 Q10 0 -3.731 19.433 12.713 1.000 2.78
ATOM 15 Q11 0 7.498 18.251 9.847 1.000 2.39
ATOM 16 Q12 0 3.703 20.519 8.595 1.000 2.22
ATOM 17 Q13 0 0.926 24.359 15.407 1.000 2.33
Thanks,
Kalyan
