When I run this data into Pointless it doesn't find any higher symmetry than I422. However, the data appear to be highly twinned so I would be wary of believing that.
If you put a merged file into Pointless, it can check for under-merging, but you can't really expect to use the output file as the program is now. It treats the file as if it was unmerged by squaring F to make a fake intensity, which is what is in the output file
You can take the raw output from XDS into Pointless, either XDS_ASCII.HKL or INTEGRATE.HKL, and that will give you a better idea of the symmetry - you can then scale the output file with Scala or Aimless if you wish, though I have no reason to suppose that it is better than CORRECT & XSCALE
I'm copying this to the BB for general informaiton
On 30 Jan 2012, at 13:54, Christian Roth wrote:
> I want determine the spacegroup with pointless and it should directly write
> out the mtz in the best sg. When I give a mtz with Structure Factor amplitude
> pointless recognize the file (9 columns) change the space group and the new file
> in the new space group has just 7 columns and FP and SigFP diappeared.
> Running pointless with the option match to reference it works fine and the all
> columns are there.
> I tried it from commandline and Interface but it does not work. I use
> pointless 1.6.5.
> Has anyone a suggestion what goes wrong here. Does it prevent user error when
> merged F's are given and omit them from the final mtz? However the input mtz
> was in P1 so it should be not a problem.
> Thanks in advance
> Best Regards