Remeber that being out by 1 or 2 along l will leave all the h,k,l
k,-h-k,l etc reflections agreeing. It will be the -h,-k,-l etc which
disagree.
After sortmtz look at a few sets of reflections an see if you can find a
pattern.
I usually restrict the resolution range drastically, and list the output
of sortmtz.
Check the biggest few reflections and see if a reindexing along l would
improve the agreement
eleanor
David W Borhani wrote:
Try reindex:
reindex hkl h, k, l + 1
(or, e.g., reindex hkl h, k, l - 1)
It's quick & easy to do the reindexing (followed by sortmtz, then
scala) to see if that is the problem. If that fixes things, then do
take the longer route (in my experience) of figuring out where the
beam center really is, as Bart suggests.
I had a crystal once where I had a cell similar to yours and was
misindexed by 1 on the long axis. The signs from mosflm were very
subtle indeed that the crystal was misindexed, whereas scala
emphatically said "NO!", does not merge. Upon getting the correct beam
center, the mosflm statistics did (marginally) improve, and scala then
said "YES"!
Dave
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