Hi Uma,
I've used HKL2000 to combine datasets from different crystals, so it's
definitely possible to do so (although depending on the data volume it
may be better to deal with scalepack directly).
There are two things that you don't mention about your data - the
(approximate) resolution, and the relationship of your datasets
(different angular ranges, different exposure times, or something else?).
Unit cell parameters are not always well determined for low resolution
datasets, so this could be one cause of your cell variability. If not,
check that the usual suspects (wavelength and detector to crystal
distance) are correct, especially if they may have changed during data
collection. This can be exacerbated if the datasets cover different
angular ranges.
From your initial description:
>> In HKL2000, load the all data sets. "Index" each set. When I try
>> "Intergrate", the program automatically go through the whole data sets
>> there, and do not go through.
It's possible that there's an issue with discontinuities in the
orientation matrices for the different datasets. In my hands, mosflm is
easier for dealing with integration when you have to explicitly specify
the orientation matrix for a dataset/wedge/batch (for example: integrate
20 images, switch the orientation matrix back to the beginning, and
integrate another 20 images).
Good luck,
Pete
Uma Ratu wrote:
I notice one thing with my data sets.
The unit cells is slightly different from each other. For example, one has
a/b/c @ 79/126/83. The other has a/b/c @ 84/127/90. Although they are
collected from the same crystal.
Is this the reason that I can't index both with same parameter in HKL? And
subsequently, can't integrate and scala together. If so, is there a way
that I can fix it?
Thank you for your advice
Uma
On Wed, Aug 1, 2012 at 8:50 AM, Uma Ratu <rosiso2...@gmail.com> wrote:
Dear All:
I collected 5 data sets from one crystal and would like to process them
together.
Here is how I did:
I then process data sets by loading one at each time. Index, intergrate
and scale all go through very smoothly. But when I put them together, the
program just goes crazy.
Thank you for advice
Uma
