[ccp4bb]: R3 reindexing

[Wuyi Meng <meng@red.dfci.harvard.edu>]

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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