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[ccp4bb]: R3 reindexing
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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
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
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.
home page: http://red.dfci.harvard.edu/~meng