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This article deals with how to process serial synchrotron crystallography (SSX) data. | This article deals with how to process serial synchrotron crystallography (SSX) data. | ||
The particular data we are processing are artificial and were prepared by James Holton. The files Illuin_microfocus_minimal_00[1-3].tar.bz2 can be [http://bl831.als.lbl.gov/example_data_sets/tarballs downloaded] and the data and problem are described on his [http://bl831.als.lbl.gov/~jamesh/challenge/microfocus microfocus challenge page]. | The particular data we are processing are artificial and were prepared by James Holton. The files Illuin_microfocus_minimal_00[1-3].tar.bz2 can be [http://bl831.als.lbl.gov/example_data_sets/tarballs downloaded] and the data and problem are described on his [http://bl831.als.lbl.gov/~jamesh/challenge/microfocus microfocus challenge page], and in a [http://journals.iucr.org/d/issues/2019/02/00/ba5297/index.html paper]. | ||
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. | ||
== Round 1: processing the data, and determining the space group == | == Round 1: processing the data, and determining the space group == | ||