Re: [ccp4bb]: R3 reindexing

["Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>]

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Wuyi Meng wrote:
> 
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> 
> Dear crystallographers,
> 
> I have a native data set in R3, a Se-Met data set can only be processed in
> P1 cell, and a Se-Met+HG data set has been processed in R3. I use
> Se-Met+HG data solving the structure and built more then 80% the
> structure.
> 
> Now I am trying to improve phase by add SIR or I can refine my structure
> using native data set. But:
> 
> When I try to combine native data with Se-Met+HG data(for SIRAS purpose)
> the Rmerge=1.002( through CAD, FHSCAL, SCALEIT), I then try to reindex one
> of them to (-h, -k, l) or (k,h,-l) or (-k,-h, -l),    -h+k+l  not eq to 3n
> any more.
> 
> For refinement,  I take my model built from experiment, apply molecule
> replacement  to native data set,  the solution give me same orientation as
> model but position is different without considerate Z-shift.  The
> R-factor after rigid body is high (54%, the R-factor of
> model to Se-Met+HG is near 35%).
> 
> My question are:  How do I reindex one data set to let it scale to
> another in R3( both data are processed using MOSFLM, DENZO never make it
> into R3)? Or must I stay on Se-MET+HG for my refinement?
> 
> for Native      a=147.56 c=90.30
> for Se-MET+HG   a=143.99 c=90.27
> 
> Thank you for help.
> 
> Wuyi Meng,
> 
> 
> 
> e-mail: wuyi_meng@vpharm.com
>         meng@red.dfci.harvard.edu
> home page: http://red.dfci.harvard.edu/~meng
> 

Well R3 is a polar spacegroup so you can fix the Z coordinate of your
model where you will..


 When you have one of these nasty problems of alignment, do an hklview
to 4A of hk1 hk2 and see how to align the two data sets. It should  be
clear- famous last words..

 Eleanor
-- 
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Eleanor J.Dodson, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 44 49, work:  +44 (1904) 43 25 65
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