Fig. 3: Recommended usage of Xtrapol8. | Communications Biology

Fig. 3: Recommended usage of Xtrapol8.

From: Xtrapol8 enables automatic elucidation of low-occupancy intermediate-states in crystallographic studies

Fig. 3

Suggested workflow for efficient usage of Xtrapol8. Users are advised to first run the program in the ‘Fo-Fo map only’ mode in order to evaluate the height of peaks in the difference Fourier map. Secondly, it is recommended to run Xtrapol8 in ‘fast-and-furious’ mode (purple boxes) to obtain a crude estimate of the occupancy based on the difference-map method, and a first characterization of the triggered state structure. Finer exploration can then be carried out using the ‘calm-and-curious’ mode (green boxes), which will refine the occupancy determination based on the difference-map method, produce refined structures for all tested occupancies and ESFA strategies, and enable orthogonal occupancy determination by the distance-analysis method. Evaluation criteria are shown in blue, user actions are depicted in yellow.

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