[phenixbb] conversion from h3 to r3 with phenix apps

Oganesyan, Vaheh OganesyanV at MedImmune.com
Fri Aug 10 15:11:27 PDT 2007


Again, IMHO that difference is not significant. The significance is in the number of rejected reflections. If you get huge number of rejected reflections when you scale using cubic sg then your choice for rhombohedral (or lower) symmetry is justified.
Interesting case, unless there is some twinning involved. 


Vaheh Oganesyan

-----Original Message-----
From: phenixbb-bounces at phenix-online.org [mailto:phenixbb-bounces at phenix-online.org]On Behalf Of Green, Todd
Sent: Friday, August 10, 2007 6:11 PM
To: PHENIX user mailing list
Subject: RE: [phenixbb] conversion from h3 to r3 with phenix apps

i should have been more specific the angle should have been 89.978. also, when i process the data i get about 25% difference in r-merge between the rhombohedral(0.088) and cubic(0.112) space group. How significant is this difference?

-Todd


-----Original Message-----
From: phenixbb-bounces at phenix-online.org on behalf of Oganesyan, Vaheh
Sent: Fri 8/10/2007 4:43 PM
To: PHENIX user mailing list
Subject: Re: [phenixbb] conversion from h3 to r3 with phenix apps

Todd,

Having some experience with R3/R32 your choice for rhombohedral lattice seems a bit confusing. Are you sure the angles are 90,90,90?
This might be cubic, IMHO.

Vaheh Oganesyan

-----Original Message-----
From: phenixbb-bounces at phenix-online.org [mailto:phenixbb-bounces at phenix-online.org]On Behalf Of Green, Todd
Sent: Friday, August 10, 2007 5:29 PM
To: phenixbb at phenix-online.org
Subject: [phenixbb] conversion from h3 to r3 with phenix apps

Hello all,

I have what i believe to be a rhombohedral crystal that has an insanely large cell with the hexagonal setting:

533.026   533.026   652.887    90.000    90.000   120.000

and a modestly large cell comparatively with the rhombohedral setting:

377 377 377 90 90 90

I should be able to easily reindex to the smaller cell in scalepack but for some reason i'm not getting it to work correctly. Rather than struggle further on a friday afternoon, i figured that i'd give a phenix app a try. i assume xtriage can do this, can someone point me in the correct direction?

thanks in advance-
Todd


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