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

[Bernhard Rupp <br@llnl.gov>]

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One can detect wrong SG libraries as follows
(painful experience):

a) read the crash log (LOL)

b) do your ccp42-setup
 >echo $SYMOP
/xray/bin/ccp4-4.1/lib/data/symop.lib  <--- wrong old symop lib

needed a manual line added in setup to redirect in this case.

br

At 09:20 AM 7/10/2002 +0100, Eleanor J. Dodson wrote:
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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

------------------------------------
Bernhard Rupp
Dept. of Biochemistry and Biophysics
2128 Texas A&M University
College Station, TX 77843-2128
cell 925 209 7429
lab  979 862 7639
sec  979 862 7636
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