Scaling and merging time-resolved pink-beam diffraction with variational inference

Scaling and merging time-resolved pink-beam diffraction with variational inference

Blog Article

Time-resolved x-ray crystallography (TR-X) at synchrotrons and free electron lasers read more is a promising technique for recording dynamics of molecules at atomic resolution.While experimental methods for TR-X have proliferated and matured, data analysis is often difficult.Extracting small, time-dependent changes in signal is frequently a bottleneck for practitioners.Recent work demonstrated this challenge can be addressed when merging redundant observations by a statistical technique known as variational inference (VI).However, the variational approach to time-resolved data analysis requires identification of successful hyperparameters in order to optimally extract signal.

In this case study, we present a successful application of VI to time-resolved changes in an enzyme, DJ-1, upon mixing with a substrate molecule, methylglyoxal.We present a strategy to extract high signal-to-noise changes in electron density from these data.Furthermore, we conduct an ablation study, in which we systematically remove one hyperparameter at a time to demonstrate the impact of each hyperparameter choice on the success of our model.We expect this case study will serve as a practical example for how others may deploy VI bostik mvp in order to analyze their time-resolved diffraction data.