Figure 6).
Experimental vs. predicted Small Angle X-ray Scattering (SAXS) profiles for various states of AK. Panels (a) and (b): predicted scattering at contact energy scales (Scon) of 2.5 and 1.9, respectively. The solid (dashed) line indicates the prediction from the O (C) simulation. For each calculation, predicted scattering (I(q)) is averaged over 1000 randomly selected structures from the corresponding simulation ensemble, and log10[Iavg(q)] is plotted. (c): fits of log10(Icomb) at Scon = 2.5 to the apo experimental data over 0.14 < q < 0.3. Icomb is the optimal linear combination of predicted O and C scattering to fit the data; the weights (wO, wC) are indicated in parentheses. “fit” in the panel indicates the root mean square deviation between experimental and fitted computational data over that q range. (d): fit of log10(Icomb) at Scon = 1.9 to the ADP-bound experimental data. Note that the experimental data were collected for B. globisporus AK while all calculated ensembles were collected using the E. coli AK; SAXS patterns from E. coli and B. globisporus AKs correspond closely under conditions where data from both species are available (data not shown).