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There are lots of possibilities to consider.
Here are some things to start with:
Are you misindexed? Do you have the correct beam center? Distance?
Do you have the correct Laue class or spacegroup?
You could try d*TREK.
Jim
On Thu, 30 Nov 2006, Michael K Swan wrote:
Hi All,
I have a question about processing in HKL2000.
I have a dataset which looks like it will go out to 2.5A but the problem is
that when I have integrated the 360 frames (180degrees) to 2.4A I get a large
number of rejects on scaling which exceeds the 50000 limit. So is there any
way to increase this limit or another method of reducing the number of
rejects?
I can get scaling to work if I either cut the resolution down to 3.0 or lower
but alternatively if I exclude alot of frames and leave say 90 then the
rejects are below 50000 and the scaling produces data that looks good to at
least 2.6-2.5A according to the I/sigma and an Rmerge <0.5 in the final
shell, however the completeness suffers due to the low number of frames.
I should also say that I am suspicious that one of the reasons for all the
rejects might be that in the centre of the pattern the spots are of a good
radial shape but towards the edge they become more elongated. I tried using
the elliptical spot feature of HKL2000 but this doesn't seem to be ideal as
the spots are not always elongated in the same direction.
Any thoughts or suggestions would be much appreciated,
Mike Swan.
