Dear Colleagues,
When I processed one data set with XDS, the index step said there is no
sufficient (<50%) spots indexed, however after I tried various parameters
to get the same cell unit and space group, I chose to ignore this message
and wen on to integration.
During the integration I had to modify the following keywords to finish as
instructed by the manual:
REFLECTING_RANGE REFLECTING_RANGE_E.S.D.
BEAM_DIVERGENCE= BEAM_DIVERGENCE_E.S.D.
Finally I got a scaled file, but there are many negative numbers in the
column 4 IOBS, and the SIGMA seems very high, for example:
0 0 -6 1.751E+03 9.025E+02 1547.9 1935.5 55.0 0.32158
95 33 -85.79
0 0 -6 -1.795E+00 5.171E+02 1547.9 1117.2 22.7 0.32158
100 -2 93.56
0 0 6 1.426E+03 7.902E+02 1550.9 1117.2 58.7 0.32158
100 38 85.86
0 0 6 8.512E+02 5.216E+02 1550.9 1935.5 19.0 0.32158
95 23 -93.63
0 0 -7 -4.436E+01 4.495E+02 1547.5 2011.5 54.7 0.37469
100 -11 -85.79
Does this mean the process is wrong? Anything I can do in this case?
Best,
Niu
