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

["Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>]

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wgscott@chemistry.ucsc.edu wrote:
> 
> 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%.
> 


 This shouldnt  account for the problem - the libraries are meant to
"guess" whether you have hexagonal or rhombehedral settings from the
gamma  angle..  However would you mind changing your SG to H32 and then
checking again? It has been tested a few times but maybe there is still
a problem.

It is true that now the official pdb requirement is that hexagonal
settings are labelled H and rhombehedral labelled R and CCP4 software is
trying to get in step.
And indeed you will save yourselves a lot of headaches if you use
mtzutils to change the spacegroup.

 But you must be sure you are using the appropriate $CLIBD/symop.lib -
look for R3 and H3 to check..
And that all programs need to be updated - including arp-warp and mosflm
and all..

 Eleanor