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Figure 5
Comparison of the continuum and coarse-grained all-atom solvent model with the experimental data. (a) ∣ψdetector2 with a constant potential added for the solvent. (b) ∣ψdetector2 with coarse-grained all-atom water model. The average intensity in (a) and (b) in the solvent region is identical within numerical precision. (c) Mask used in calculating SNRsolvent [Equation (2[link]) main text] where the white region was used for the solvent, and the central black region for the protein. (d) Plot of SNRsolvent as a function of accumulated exposure for experimental data (blue line, square marker), coarse-grained all-atom solvent model (gray, x marker) and constant solvent potential (orange diamond marker). (e) Images used in calculating the plot in (d) with the same color/marker scheme, and the total exposure is indicated along the bottom. Experimental data taken from EMPIAR 10061, beta-galactosidase. Scale bar 100 Å.

Volume 8| Part 6| November 2021| Pages 943-953
ISSN: 2052-2525