Table 2.
LBP RMSD versus cluster-center structures, for conformations determined by ATSAS rigid-body modeling or SWAXS-driven MD
| Description | RMSDapo | RMSDholo |
|---|---|---|
| ATSAS fitting | ||
| Apo → apo | 4.40 ± 1.09 | 6.29 ± 0.77 |
| Holo → apo | 3.13 ± 0.24 | 5.08 ± 0.16 |
| Holo → holo | 3.69 ± 0.22 | 2.34 ± 0.30 |
| Apo → holo | 3.93 ± 0.85 | 2.77 ± 1.58 |
| SWAXS-driven MD | ||
| Apo → apo | 1.47 ± 0.34 | 4.43 ± 0.44 |
| Holo → apo | 2.23 ± 0.59 | 4.33 ± 0.65 |
| Holo → holo | 4.41 ± 0.62 | 1.38 ± 0.34 |
| Apo → holo | 3.35 ± 0.37 | 2.08 ± 0.61 |
ATSAS models were built using N- and C-terminal domains of the apo- and holo-LBP crystal structures as rigid bodies, and targeting the ensemble curves in Fig. 1C. SWAXS-driven MD values obtained by averaging the last nanosecond of five independent simulations, conducted at force constant kc = 1000. See the Supporting Material for details.