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Figure 4
Hybrid SAXS modelling results and flexibility analysis. Results for the (a) EptA:DDM complex and (b) EptA:DPC complex. (i) Hybrid SAXS models generated for each of the complexes using the combined MPBuilder/PACKMOL/CORAL approach. The atomic structure of EptA is represented in cartoon mode and coloured grey. The detergent corona around EptA is represented as pale blue and orange coloured lines for DDM and DPC, respectively. (ii) Comparison of the SAXS experimental data (coloured red and blue for EptA:DDM and EptA:DPC, respectively) with the scattering curves computed from the best fitting hybrid models (black solid line). The lower insets show the error-weighted residual difference plot for the fits. (iii) Flexibility analysis of the complexes using the EOM. Distance profiles (Rg) of the random pools of PDC conformations generated (grey histograms) and of the selected ensembles of conformations that best fit the SAXS data (red and blue histograms for EptA:DDM and EptA:DPC, respectively). The fits of the selected ensembles to the experimental data and residuals are shown in the inset. For EptA:DDM the selected ensemble consists of a narrow population of similar compact conformations, and two wide populations of both compact and extended conformations are selected for EptA:DPC, indicating significant conformational flexibility.

IUCrJ
Volume 8| Part 5| September 2021| Pages 732-746
ISSN: 2052-2525
https://doi.org/10.1107/S2052252521005613