Table 2.
Comparison of hydrodynamic properties measured by AUC-SV experiments with values calculated from molecular dynamics trajectories of given models. The table is organized such that the models with the best agreement from calculations are nearest their respective experimental values.
| WT | WT PQS23 | AH | AH PQS23 | |||||
|---|---|---|---|---|---|---|---|---|
| Property | Exp. | Parallel stacked (calc.) | Exp. | Parallel stacked (calc.) | Exp. | Hairpin (calc.) | Exp. | Hairpin (calc.) |
| Sedimentation coefficient, S20,W (×10−13 S) | 3.86 (±0.01) | 3.89 (±0.03) | 2.95 (±0.03) | 2.96 (±0.05) | 3.25 (±0.09) | 3.30 (±0.05) | 2.70 (±0.01) | 2.64 (±0.03) |
| Molecular weight (kDa) | 24.0 (±0.13) | 22.0 | 16.5 (±0.15) | 14.5 | 24.4 (±1.44) | 21.5 | 16.8 (±0.68) | 14.0 |
| Stokes radius, Rs (nm) | 2.46 (±0.01) | 2.22 (±0.02) | 2.22 (±0.04) | 1.96 (±0.03) | 2.56 (±0.07) | 2.58 (±0.03) | 2.49 (±0.07) | 2.14 (±0.02) |
| Frictional ratio, f/fo | 1.42 | 1.26 | 1.45 | 1.26 | 1.7 | 1.54 | 1.6 | 1.45 |