Examples of applying a Bayesian extrapolation method to perturbative crystallography data

These folders contain data and python notebooks for reproducing the calculations and figures used to assess DW-Extrapolator and Xtrapol8's performance on each of the three benchmark datsets used in the DW-Extrapolator paper. Those benchmarks are (in alphabetical order):1. BAZ2B: drug fragment screening dataset collected for Pearce et al. Nat. Comm. 2017, https://doi.org/10.1038/ncomms151232. mEos4b: time-resolved mEos4b fluorescent protein chromophore excitation dataset collected for De Zitter et al. Nat. Methods 2019, https://doi.org/10.1038/s41592-019-0462-33. PYP: time-resolved photoactive yellow protein (PYP) chromophore excitation dataset collected for Dalton et al. Nat. Comm. 2022, https://doi.org/10.1038/s41467-022-35280-8