[phenixbb] calculate CC*

Nathaniel Echols nechols at lbl.gov
Mon Sep 15 14:37:12 PDT 2014

On Mon, Sep 15, 2014 at 1:19 PM, wei xia <weixia1984 at 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:


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.

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