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Scale many datasets: Difference between revisions
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→Step 2: process a single dataset to get an idea of spacegroup, cell and resolution.
(→Step 6: analyze resulting XSCALE.HKL to find 3 groups of datasets: remark about -clu 3 option to xscale_isocluster) |
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=== Step 2: process a single dataset to get an idea of spacegroup, cell and resolution. === | === Step 2: process a single dataset to get an idea of spacegroup, cell and resolution. === | ||
This was done for the (randomly chosen) X1 dataset. Turns out that it is cubic insulin, spacegroup I213 with cell about 78 78 78 90 90 90. The XDS_ASCII.HKL of that was saved as x1_as_reference.hkl to serve as REFERENCE_DATA_SET for all other datasets, to ensure consistent indexing, because otherwise the possibility of re-indexing would have to be considered. This can be done by xscale_isocluster but it is easier to use a REFERENCE_DATA_SET if one exists. | This was done for the (randomly chosen) X1 dataset. Turns out that it is cubic insulin, spacegroup I213 with cell about 78 78 78 90 90 90. The XDS_ASCII.HKL of that was saved as x1_as_reference.hkl to serve as REFERENCE_DATA_SET for all other datasets, to ensure consistent indexing, because otherwise the possibility of re-indexing would have to be considered. This can be done by [[xscale_isocluster]] but it is easier to use a REFERENCE_DATA_SET if one exists. | ||
=== Step 3: create 36 directories, named according to the unique parts of the filenames. === | === Step 3: create 36 directories, named according to the unique parts of the filenames. === | ||
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</pre> | </pre> | ||
=== Step 6: analyze resulting XSCALE.HKL to find 3 groups of datasets === | === Step 6: analyze, using [[xscale_isocluster]], the resulting XSCALE.HKL to find 3 groups of datasets === | ||
... representing pig, cow and human insulin, respectively (but of course it is not clear which group is which organism; one could look at the 1.2A electron density maps and compare with sequences). | ... representing pig, cow and human insulin, respectively (but of course it is not clear which group is which organism; one could look at the 1.2A electron density maps and compare with sequences). | ||
<pre> | <pre> | ||