[phenixbb] phaser spacegroup within phenix

John M. Berrisford jmb at mrc-mbu.cam.ac.uk
Tue Jun 15 08:45:55 PDT 2010


I've just spotted a discrepancy between phenix run from ccp4i and from 
the phenix GUI regarding spacegroup selection run phaser runs.
Within the CCP4 GUI you can specify the space group for a phaser 
molecular replacement run to be the space group of the mtz or a 
sub-space group (i.e P222 or P212121 etc...).
For some reason this isn't as obvious within the phenix GUI.

I have an mtz processed in P21 and when I load it into the phenix phaser 
GUI it tells me its P21 (P 1 21 1) and gives me no other options. 
However, when I run the molecular replacement job it decides that the 
space group could be either P2 or P21 and runs both - which in my case 
runs in P2 and gives a partial solution, not the full solution I would 
expect in P21. A bit annoying as I know my space group is actually P21.
After a few minutes of head scratching, the only way I found to fix it 
to run in P21 is to enter the "other settings" menu and select "none" 
within "alternative space groups". I guess this is what your suppose to 
do, but its not obvious.

Can the phenix GUI be changed so that its as obvious as the ccp4 GUI as 
to what is actually going to run when you press "run".



I'm running phenix 1.6.1 on OS X.

John Berrisford

Medical Research Council
Mitochondrial Biology Unit
Wellcome Trust / MRC Building
Hills Road
WEB: www.mrc-mbu.cam.ac.uk
Tel: +44 1223 252882

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