Fig. 4: Modeling of the X-ray solution scattering difference signal. | Nature Communications

Fig. 4: Modeling of the X-ray solution scattering difference signal.

From: Short-lived metal-centered excited state initiates iron-methionine photodissociation in ferrous cytochrome c

Fig. 4

a X-ray solution scattering (XSS) difference signal of ferrous cytochrome c. b XSS difference signal at different time delays. Black lines represent structural fits for the 0.1/0.2 ps curves as described in the text and the scaled bulk water heat differential for the 15 ps curve. c Time-dependence at Q-values indicated by dashed lines in b. Black lines represent the 1π−π* (dashed), 3MC (dotted) and 5MC (solid) populations derived from the Kβ X-ray emission spectroscopy measurement (see Fig. 3). All curves are peak normalized for comparison. d Local structural changes are parameterized via Met80 rotation and His18 translation as illustrated by the black arrows. e Time evolution of the Fe–S(Met80) and Fe-N(His18) distances. The width of the time bins has been further increased by a factor of 5 with respect to the data shown in a and c. Errors are estimated for each original time bin assuming 15% uncertainty in sample concentration, 5% uncertainty in the excitation yield and a small discretization error from the fit procedure, then propagated to obtain the errors for the larger time bins. Horizontal dashed lines represent ground state values of the Fe–S(Met80) and Fe-N(His18) bond distances.

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