I believe that Coot also outputs R 3 2 :H (Paul can clarify).
</start minor rant>
We need some standardization on the hexagonal setting for R32. Having
just suffered through a fairly brutal structure determination in this
space group, I can say that there are some 'issues' with this. For
instance HKL outputs a line with the spacegroup set as R32 but the cell
axes being for the hexagonal setting. If you import this into CCP4, it
is not detected as H32, rather, it stays as R32 and problems ensue. So
based on my recent experience, there are apparently three, not mutually
acceptable, ways to denote the hexagonal setting of R32:
R32
H32
R32 :H
Can't we all just get along?
</end minor rant>
-----Original Message-----
From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of
Eleanor Dodson
Sent: Monday, December 14, 2009 12:05 PM
To: [log in to unmask]
Subject: [ccp4bb] H32 or R 3 2 :H
hypFdemo_28.pdb:
CRYST1 58.351 58.351 155.876 90.00 90.00 120.00 R 3 2 :H 1
I dont hold a candle for either of these SGs but Phaser is now
outputting the R 3 2 :H and many many other CCP4 programs are then
falling over
Can the symlib be modified to accept both?
Eleanor
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