Fig. 4 Steady-state difference SAXS, modeling of hydration layer, FFW flexibility in MD simulations, and active-site hydrogen bonding network. Steady-state.

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Fig. 4 Steady-state difference SAXS, modeling of hydration layer, FFW flexibility in MD simulations, and active-site hydrogen bonding network. Steady-state difference SAXS, modeling of hydration layer, FFW flexibility in MD simulations, and active-site hydrogen bonding network. (A) Difference scattering from a steady-state SAXS measurement compared to DmCryε. Note that it is the regularized difference intensity that is shown for the SAXS measurement. Predicted difference scattering for DmCry crystal structure (PDB ID: 4GU5) by only varying the hydration layer contrast by the equivalent of a few water molecules (B) and the corresponding change in P(r) (C). Simulations with the oxidized chromophore parameters display overall lower FFW RMSD compared to simulations with the reduced chromophore parameters (D and E). Arrows indicate shift and widening of the RMSD distribution when going from an oxidized to reduced chromophore. When the chromophore is oxidized, H378 preferentially forms a hydrogen bond with W536 (F), but when the FAD becomes reduced, H378 preferentially binds to the FAD (G). arb., arbitrary unit. Oskar Berntsson et al. Sci Adv 2019;5:eaaw1531 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).