Dear All:
I think this is an old topic. But I could not find the previous
discussion about it.
Therefore, I am asking for your help again here.
My data were processed as primitive rhombohedral R32 using HKL2000. If
I am not wrong, each (h, k, l ) in the .sca file was indexed in the H
settings, revealed by the .x file of each images.
The cell dimensions given in the head of .sca file were a little
interesting:
1
-985
60.01 60.01 120.34 90 90 120 r32
I read the HKL2000 manual. It is indeed the R32 space group given in H
settings(space group number 155).
However, when I imported .sca file into ccp4, here came a failure: error in
space group or cell dimensions.
Then I checked the symop.ilb file in ccp4-6.0.2. The primitive rhombohedral
in H setting was defined as H32 with 18 symmetric points.
I can let the "scalepack2MTZ" work just by typing the space group as "H32".
I am not sure whether this is a correct way to import the data because when
I was running ShelxC/D/E in ccp4 directly using data in scalepack format, the
symmetry was not right in the logfile.
Can somebody give some guidance here? Thanks a million.
Jerry McCully
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