[ccp4bb] refinement with disorder

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CCP4bb <-- 2007 <-- June 2007 <-- 11 June 2007

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From: P Hubbard dienoylcoa {- at -} HOTMAIL {- dot -} COM
Date: 2007-06-10

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From: Stephen Cusack cusack {- at -} EMBL {- dot -} FR
Date: 2007-06-11

Subject: refinement with disorder
From: Martin Stiebritz mstiebri {- at -} BIOLOGIE {- dot -} UNI-ERLANGEN {- dot -} DE
Date: 2007-06-11

Dear all,

we have problems in refining a structure with disorder.

It is a heterodimeric protein and there are only 5 residues
different between the two chains (the structure of the
homodimeric wild type protein is known). The spacegroup is
I4(1)22. It seems that the orientation of the dimers is
stochastic within the crystal.
So, we decided to refine one chain with disorder at the 5
positions.

In SHELXL it is possible to refine with 2 different aminoacids
at one position and to restrain the second residue with respect
to the main chain.
Because of the resolution (> 2 A), we want to use refmac or CNS.
Unfortunately, we have no idea how to manage this. We can
do the refinement in refmac giving different resdiue numbers for the
2 possiblities, but then one of the residues is not restrained to
the main chain.
We would be very glad for any advice how to make restrains for
those residues in refmac or CNS or maybe, somebody has a
better idea how to solve this problem in general.

Thank you very much,
best reagards,
Martin

CCP4bb navigation

CCP4bb <-- 2007 <-- June 2007 <-- 11 June 2007

Previous message:
Subject: Stereo graphics on Head Mounted Displays
From: P Hubbard dienoylcoa {- at -} HOTMAIL {- dot -} COM
Date: 2007-06-10

Next message:
Subject: humidity dependent phase transition
From: Stephen Cusack cusack {- at -} EMBL {- dot -} FR
Date: 2007-06-11