On Mon, Sep 15, 2014 at 1:19 PM, wei xia <weixia1984@outlook.com> wrote:

I have a set of data indexed with XDS (space group P222). When I use phaser, the MR solution was in space group P212121.
I then changed the space group of mtz file to P212121 using phenix Reflection file editor and did the refinement.
Now I use phenix to calculate CC*, in which I input unmerged data (from xds, P222) and merged data (mtz file, P212121) and final pdb file.
It turned out to be "incompatible symmetry" error. Are there any easy ways to get the calculate CC* running?

The quick cheat is to edit XDS_ASCII.HKL to indicate the final space group:

!SPACE_GROUP_NUMBER= 19

It looks like .sca files already work with different-but-symmetry-equivalent space groups in the current code, purely by accident; however I suspect XDS files will still break. I'll see if I can fix this now.

-Nat