As you say there is confusion over R 32 and H32
The pdb coordinate files changed to use H 32 for the hexagonal setting
where a=b, alpha=beta=90, the gamma angle =120
The syminfo.lib also uses this nomenclature.
However all CCP4 programs (I hope!) check whether the settingis
hexagonal or not and use the correct symmetry operators. Probably that
is true for scalepack2mtz too.
If you want to use the CCP4 GUI straight from the sca file you probably
should just set the spacegroup name in the GUI to H32 at the
appropriate point.
Eleanor
Jerry McCully wrote:
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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