I tried to scale the two datasets in scala after combining the two
unmerged datasets with the sort MTZ program, but scala thinks the two
datasets are from the same crystal. The problem is the unit cell
constants are not identical. See scala output below.
* Number of Datasets = 2
* Dataset ID, project/crystal/dataset names, cell dimensions,
wavelength:
1 0409
0409
JL0409
66.7900 69.4500 80.4500 83.1500 70.4700 61.5600
0.97952
2 0609
0409
JL0409
66.9700 69.5600 80.4500 83.0600 70.6700 61.2900
1.03319
Then I get this WARNING:
WARNING: output dataset X101/two/JL0609 contains input datasets with
different wavelengths
WARNING: output dataset X101/two/JL0609 contains input datasets with
different cells
WARNING: output dataset X101/two/JL0609 contains input datasets with
different Crystal Names
clearly scala is expecting data from the same crystal. Are there any
programs in ccp4 that I can use to combine these two datasets. I know
this sort of thing was done a lot before cryoprotection came about.
Thanks a lot in advance.
-Donald
---------------------
Donald Raymond
Department of Biological Chemistry
Janet Smith Lab
University of Michigan
On Aug 17, 2009, at 10:34 PM, Pete Meyer wrote:
If you want to treat the end result as a single dataset, you're
probably better off combining unmerged datasets (two different
batches in scala, or two different scaling sets in scalepack).
As far as I understand it, the data model in the mtz files (project/
crystal/dataset/column) isn't really set up to allow combining two
datasets post-merging; so most likely you'd have to cook up a custom
procedure (most likely involving some duct tape, or equivalently
dumping to ascii after scaling, merging overlapping reflections, and
reconversion to mtz).
Pete
Donald Damian Raymond wrote:
Hello all,
I have incomplete data from two different crystals. Is there a
program in ccp4 that I can use to merge the two scaled datasets? I
used CAD and scaleit, but it does not give any scaling statistics
like completeness and Rmerge. Any help would be appreciated.
-Donald.
