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Scale many datasets: Difference between revisions
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→Step 6: analyze resulting XSCALE.HKL to find 3 groups of datasets: remark about -clu 3 option to xscale_isocluster
(→Step 6: analyze resulting XSCALE.HKL to find 3 groups of datasets: remark about -clu 3 option to xscale_isocluster) |
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This pseudo-PDB file can be visualized in coot or so and shows three groups, consisting of datasets 1-12, 13-24 and 25-36, around coordinates (99,0,10), (98,10,-8) and (99,-13,-5), respectively. This sequential ordering agrees with the fact that the datasets were processed according to their names. In other words, the three groups found by [[xscale_isocluster]] correspond to the three different organisms, as expected. | This pseudo-PDB file can be visualized in coot or so and shows three groups, consisting of datasets 1-12, 13-24 and 25-36, around coordinates (99,0,10), (98,10,-8) and (99,-13,-5), respectively. This sequential ordering agrees with the fact that the datasets were processed according to their names. In other words, the three groups found by [[xscale_isocluster]] correspond to the three different organisms, as expected. | ||
An even better way is to run | |||
xscale_isocluster -clu 3 XSCALE.HKL | |||
and this will give you three output files XSCALE.1.INP XSCALE.2.INP XSCALE.3.INP each with the correct 12 datasets. | |||
Thanks, Graeme! This is nice and shows the possibility to differentiate between crystals of different but similar content. | Thanks, Graeme! This is nice and shows the possibility to differentiate between crystals of different but similar content. | ||