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Figure 5
(a) Error model derivation for the calculation of realistic test data. The average fractional error of a real dataset was plotted as a function of resolution (black line). An error model was produced by fitting an exponential function to this fall off. The error model was used to calculate realistic test data as described in the text. (b) Validation of the occupancy retrieval method. Calculated test data with realistic random errors were produced for a range of photolyzed state occupancies (in triplicates). These data were subjected to the occupancy retrieval method described in the text and the retrieved occupancy is plotted as a function of the actual occupancy used to produce the test data. The method retrieves the `true' occupancy within 5–7 percentage points in most cases.

IUCrJ
Volume 13| Part 5| September 2026|
ISSN: 2052-2525
https://doi.org/10.1107/S2052252526005403