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WShu@lbl.gov wrote:
>
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>
> Dear All,
> I just lost where I am after I got one data set with R32 SG in denzo.
> I ran scalepack2mtz, truncate(ccp4-4.2.1) used symm R32, but when I
> looked into the output mtz file, the spacegroup changed to H32.
> And seem to me the symop.lib is difference with the old version.
I think there is information on this in the problems?
Now the official name of the rhombehedral space group a=b c 90 90 120
is H3 or H32
R32 refers to a space group with a=b=c; alpha=beta=gamma.
So you need to
a) make sure you have version 4-4.2.1
b) change the space group name for any out-of-date mtz files
mtzutils hklin1 oldR3.mtz hklout H3.mtz
symm H3
You dont need to do anything else - the indexing and asymmetric unit
definitions are as before..
OK?
> Something changed after version4.2 ?
> And another question is : if R32 to be H32, I can reindex my data R32 to
> H32 in HKL, but how can I deal with it in O and solve? No symm file for
> H32 in O and solve.
>
Dealing with things in O - cp the r3 sym file to h3 sym.
Solve - I think has changed as well..
Arp_warp_6.0 has changed..
Actually the software TRIES to guess what you want by looking at the
cell dimensions, but you dont want to challenge it too hard!
Good luck Eleanor
> Thanks
>
> wei
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Eleanor J.Dodson, York Structural Biology Laboratory,
Chemistry Department,
University of York, Y01 5DD Heslington, U.K.
Tel: Work: +44 (1904) 32 82 53 Home +44 (1904) 42 44 49
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