-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear Wei,
if you are not too familiar with shelx c/d/e, I suggest the following procedure, provided shelx c/d/e are installed: - - get hkl2map from http://webapps.embl-hamburg.de/hkl2map/ - - run hkl2map from a terminal and from the directory where your .sca file is - - provide a project name (I call it 'foo' for now) and run the first two steps, i.e. shelxc and shelxd - - close hkl2map now inside the directory there will be several files, the important ones being foo.hkl, foo_fa.hkl, and foo_fa.res - - use the program coordconv from CCP4 in order to get the fractional coordinates of your substructure and copy the coordinates into the foo_fa.res - - type 'shelxe foo foo_fa -a -h -q' and 'shelxe foo foo_fa -a -h -q - -i' and check if one of the resulting PDB files foo.pdb and foo_i.pdb (together with the corresponding map files foo.phs and foo_i.phs) make sense. Cheers, Tim On 03/15/2013 10:13 AM, Wei Feng wrote: > Dear all, I have an original sca file with anomalous signal and a > heavy atoms sites file in PDB format. > > > PDB FILE : CRYST1 77.780 77.780 187.640 90.00 90.00 120.00 P > 61 2 2 SCALE1 0.012857 0.007423 -0.000000 -0.00000 > SCALE2 -0.000000 0.014846 -0.000000 0.00000 SCALE3 > 0.000000 -0.000000 0.005329 -0.00000 ATOM 1 S HAT > 1 -62.495 123.694 12.804 0.36 20.00 S ATOM 9 > S HAT 9 -49.984 90.531 2.130 0.32 20.00 S > ATOM 10 S HAT 10 -59.282 106.437 9.760 0.74 20.00 > S ATOM 84 S HAT 84 -60.153 114.024 15.399 0.52 > 20.00 S ... ... > > > Can I use SHELXE to perform phasing and density modification? How > to do it? Thank you for your help! Wei > > - -- - -- 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/ iD8DBQFRQvEhUxlJ7aRr7hoRApLYAJ99A/i6FFsWJqlAOOx4zdwhKOTzHACgopdu OBNV+xUMee8l8fo2jwnac+U= =vAB5 -----END PGP SIGNATURE-----
