In this case I would recommend searching for more Se atoms, e.g. FIND 6 or 8 for SHELXD. If you then input the results into SHELXE (or are using these programs via hkl2map) you do not need use MLPHARE as well.
George Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-2582 On Thu, 20 Dec 2007, Partha Chakrabarti wrote: > Hiya, > > I used shelex C/D/E on a SAD data, and wanted to refile the positions in > MLPHARE before going for AddSOLVE. Confused with the output of two shelex > files. > > shelx1.pdb file says > > CRYST1 50.050 65.520 105.180 90.00 90.00 90.00 > SCALE1 0.019980 0.000000 0.000000 0.00000 > SCALE2 0.000000 0.015263 0.000000 0.00000 > SCALE3 0.000000 0.000000 0.009508 0.00000 > HETATM 1 S HAT 1 13.301 15.247 9.244 1.000 20.00 > HETATM 2 S HAT 2 11.528 28.067 11.167 0.803 20.00 > HETATM 3 S HAT 3 15.167 5.763 19.810 0.613 20.00 > HETATM 4 S HAT 4 13.307 30.233 13.293 0.599 20.00 > HETATM 5 S HAT 5 12.792 19.519 4.781 0.572 20.00 > HETATM 6 S HAT 6 13.273 15.312 20.083 0.373 20.00 > END > > > shelxd_fa.res file says: > > REM TRY 37 CC 37.28 CC(weak) 19.64 TIME 56 SECS > REM > TITL eba28_4_shelxc_fa.ins SAD in C2221 > CELL 0.98000 50.05 65.52 105.18 90.00 90.00 90.00 > LATT -7 > SYMM -X, -Y, 1/2+Z > SYMM -X, Y, 1/2-Z > SYMM X, -Y, -Z > SFAC SE > UNIT 128 > SE01 1 0.265762 0.232712 0.087886 1.0000 0.2 > SE02 1 0.230339 0.428368 0.106166 0.8032 0.2 > SE03 1 0.303047 0.087959 0.188342 0.6130 0.2 > SE04 1 0.265884 0.461433 0.126384 0.5992 0.2 > SE05 1 0.255577 0.297905 0.045451 0.5723 0.2 > SE06 1 0.265198 0.233696 0.190944 0.3728 0.2 > HKLF 3 > END > > I have only 4 Se atoms, as judged from cell content analysis, so I guess I > do see some Sulphurs. What should I do with atom identifiers in MLPHARE? > > Cheers, Partha >
