Dear Niu, I first would look at the data set statistics of the data set before investigating individual reflections, and also take a look at FRAME.cbf which shows the predicted spots for the last integrated image.
Best, Tim On Tue, Aug 27, 2013 at 04:34:11PM -0400, Niu Tou wrote: > 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 -- -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A
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