Yes I know all that; but where are the explicit instructions? (I
assume they're there, I just couldn't see them.)
On 26/04/2013 10:27, [email protected] wrote:
Hi Frank,
I have not worked with Zanuda, but googled for the manual (first hit; <1sec).
It seems that there are 2 modes:
1) to restore the true (higher symmetry) space group after a structure had
intentionally been solved in a lower symmetry space group e.g. P1. In this case
the option to merge to the highest possible symmetry space group is what would
come to my mind.
2) to look for pseudosymmetry. Since pseudosymmetry might have been interpreted
as crystallographic symmetry during the previous attempts to process the data,
here the option to merge to the lowest possible symmetry would seem most
adequate.
If there would be reasons to suspect that the data might be potentially
twinned, there seems to be a third option available.
Of course, there might be a combination of twinning and pseudosymmetry,
intentionally attempted to be solved at lower symmetry... For hard problems (in
my experience usually the case) one has to try everything.
Good luck!
herman
-----Original Message-----
From: CCP4 bulletin board [mailto:[email protected]] On Behalf Of Frank von
Delft
Sent: Friday, April 26, 2013 10:18 AM
To: [email protected]
Subject: [ccp4bb] mtz for zanuda - which symmetry?
Hi -
For Zanuda, the mtz input it wants: what spacegroup are the data meant to be
merged to? The highest possible, potentially twinned? Or the lowest possible?
I've looked reasonably hard (>10min on the manuals and The Google), and the
answer did not leap out at me at all. Even though it seems a rather crucial
question - or is it not, in which case, why not, what am I missing?
phx
