Re: [ccp4bb] Scale datasets from different crystals
These are just warnings: Scala will combine them average the unit cells Phil On 18 Aug 2009, at 13:10, Donald Damian Raymond wrote: 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.
Re: [ccp4bb] Scale datasets from different crystals
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.
[ccp4bb] Scale datasets from different crystals
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.
Re: [ccp4bb] Scale datasets from different crystals
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.
