I am sure someone has suggested this - you can submit your coordinates
to the PISA server which will give you a detailed analysis of contacts,
then you choose which grouping you think makes the most reasonable
assemblyn and take the asymmetric unit from that .
I actually like to do that while still refining - it makes coot a lot
easier to use if you are working with a compact molecule!
Eleanor
t On 10/20/2011 05:25 AM, Kayashree M wrote:
Respected Sir,
The space group is H3. if I generate the symmetry,
it appears to be a dimer of trimers stacked one above
the other with a rotation of 60 deg wrt each other, like
this - A1, A2, A3 (in one trimer) stacked upon
B1, B2, B3 (second trimer). So structure that is in the ASU
is with A1-B1 while PISA predicts A1-B2.
Thank you
With Reagrds
Kavya
-----CCP4 bulletin board<CCP4BB@JISCMAIL.AC.UK> wrote: -----
To: CCP4BB@JISCMAIL.AC.UK
From: James Stroud
Sent by: CCP4 bulletin board
Date: 10/19/2011 10:41PM
Subject: Re: [ccp4bb] Biological assembly
On Oct 19, 2011, at 4:36 AM, Kayashree M wrote:
We have a structure which is a homodimer in the asymmetric unit.
PISA predicts most probable assembly as a dimer but this
dimeric assembly is different from what is solved (offcourse
we can generate the symmetry equivalent molecule and get that).
This last sentence is a bit vague. Can you take the just dimer that PISA
predicts, fit this dimer to the lattice (i.e. each monomer sitting
correctly
in density but retaining the dimeric relationship predicted by PISA), and
then generate the complete lattice using just this fitted dimer and
crystallographic symmetries?
If so, that means that the PISA dimer is equivalent to the ASU you can
deposit the PISA dimer as the ASU.
James
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