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