[ccp4bb]: R32 in hexagonal setting and Refmac5 (CCP4 v. 4.2)

[<wgscott@chemistry.ucsc.edu>]

Hi folks:

I have some data processed in spacegroup 155 from awhile ago.

The structure refines well in CNS (22% R-factor with good geometry) but in Refmac5 this shoots up to 45%.

I read on the CCP4 "problem pages" the following:

> 2. MOSFLM
> Date : 16/05/2002 
>
> Mosflm no longer handles R3 or R32 (hexagonal setting) properly because of the changes in the symop.lib file in CCP4 4.2. (H3 and H32 aren't handled in any release version of Mosflm.)
>
> Anyone who has an MTZ file for R3 or R32 created more than a couple of weeks ago will find that the symmetry is broken, and they have to use MTZUTILS or CAD to change the space group as appropriate.

I assume then that this is the source of the problem (?), but it is not at all obvious to me what to do about it (i.e., how to change it to a primitive setting, or whatever is being suggested here...)

Thanks, and sorry if everyone but me knows about this.

Bill Scott