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link to xscale and xscale_isocluster
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The challenges are | The challenges are | ||
# partial data sets: each of the 100 data sets has only 3 frames of 1° oscillation | # partial data sets: each of the 100 data sets has only 3 good frames of 1° oscillation; later frames have strong radiation damage | ||
# the crystals decay to about 1/2 within these 3 frames | |||
# the b and c axes are the same length, but the crystals are orthorhombic. This makes it difficult to index them consistently - it is wrong to just merge them, because that yields a pseudo-tetragonal merged data set. | # the b and c axes are the same length, but the simulated crystals are orthorhombic. This makes it difficult to index them consistently - it is wrong to just merge them in a orthorhombic space group without resolving the indexing ambiguity, because that yields a pseudo-tetragonal twinned merged data set. | ||
The solution is to use [[XSCALE]] for scaling, and [[xscale_isocluster]] for analysing the scaled data. | |||
== Round 1: processing the data, and determining the space group == | == Round 1: processing the data, and determining the space group == | ||