Table 2.
Structural Statistics for the TpsB4 P1–2/TPS Complexes
| TpsB442–194/CupB580–101 | TpsB442–194/TpsA479–100 | |
|---|---|---|
| Number of intermolecular restraints | ||
| Total ambiguous CSP derived | 309 | 309 |
| Total ambiguous mutation derived | 71 | 71 |
| RMSD from experimental restraints and idealized covalent geometry | ||
| Bonds (Å) | 0.0037 ± 0.000072 | 0.0037 ± 0.000075 |
| Angles (°) | 0.521 ± 0.0154 | 0.523 ± 0.0159 |
| Energies (kcal mol−1) | ||
| ENOE | 19.1 ± 14.5 | 17.1 ± 11.5 |
| Ebond | 23.0 ± 0.9 | 22.9 ± 0.8 |
| Eangle | 99.6 ± 65.9 | 100.8 ± 6.1 |
| Evdwa | −652 ± 21.4 | −649.2 ± 22.3 |
| Coordinate RMSD (Å) | ||
| All backbone atoms within the interface | 1.7 ± 1.14 | 1.7 ± 1.15 |
| All backbone atoms | 1.7 ± 1.17 | 1.7 ± 1.18 |
a
Evdw is the Lennard–Jones van der Waals energy and is not included in the target function for simulated annealing.