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Ideally you should get the beam center/center of diffraction right
before integration as it affects camera and crystal parameter
refinement. You definately have to get it right before scaling and
merging. SFTOOLS can't do the shift for you and it isn't recommended for
working with multi-record MTZ files. If this may be a problem then it's
best to go back to the auto-indexing and try to shift the beam center
along the long-axis direction in +/- 0.5 reciprocal cell-length steps.
Bart
PS you may be able to scale but not merge the data in SCALA and then use
SFTOOLS to inspect the 0 0 L reflections (assuming l is the long axis)
select index H = 0
select index K = 0
show ref
the 0 0 l and 0 0 -l should be equivalent so look if the center of
symmetry coincides with l = 0
David W Borhani wrote:
Paul, are you sure of your beam center? If not, try shifting (SFTOOLS?)
the indices of the long axis +/- one, two, etc., orders. If you are
misindexed (very easy on such a long cell), by having the beam center
off by slightly over 1/2 the spot separation, you won't be able to scale.
Looking at the images, overlaps don't seem to be an issue, at least at
low resolution (and you don't have hi-res data). Nice beam shape &
resolution along the long axis.
Dave
~~~~~~~~~~~~~~~~~~~~~~~~
David W. Borhani, Ph.D.
Structural Biology Group Leader
Chemistry Department
Abbott Bioresearch Center
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Fax: 508-754-7784
Email: [EMAIL PROTECTED]
Smail: Abbott Bioresearch Center, Inc.
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http://abbott.com/abbottbioresearch/
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