-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear Kalyan,
the reason why you cannot read in the .res-file is that you don't have RESI-cards. They are required by coot. For the same reason your PDB-file does not contain any information that would allow coot to refine the coordinates. As far as I know coot does not create restraints from the .res-file, hence you need to give your structure residue names for which cif-files exist with constraints. However, I since you are working on such a small structure at atomic resolution I suggest you use Christian Huebschle's shelxle instead of coot as GUI for shelxl refinement. You find it at http://ewald.ac.chemie.uni-goettingen.de/shelx/eingabe.php Best, Tim On 05/07/12 05:38, Kalyan wrote: > 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 > > - -- - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.12 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFPp5CJUxlJ7aRr7hoRAut9AKCwBvWucGGdz9sfqRnlymWePgjs7gCg2Ewk BwWxLB0dWfOmj6cr/Shpuqs= =8jcn -----END PGP SIGNATURE-----
