Table 1.
NMR structure calculation statistics.
| NOE-derived distance restraints | |
| Total | 2901 |
| Total unambiguous | 2767 |
| Intraresidue | 1337 |
| Interresidue | |
| Sequential (|i−j| = 1) | 588 |
| Short range (|i−j| = 2−3 | 283 |
| Medium range (|i−j| = 4−5 | 82 |
| Long range (|i−j|) > 5 | 399 |
| Inter-chain | 78 |
| Total ambiguous | 134 |
| Hydrogen bond restraints | |
| TolA (intra) | 27 |
| TolA-TolB (inter) | 4 |
| Dihedral angle restraints | |
| TolA (ϕ/ψ)) | 69/69 |
| TolBp (ϕ/ψ)) | 7/7 |
| Residual dipolar couplings (RDCs) | |
| TolA | 78 |
| Structure statistics | |
| Number of restraint violations (mean ± s.d.) | |
| Distance restraint violations > 0.5 Å | 0.95 ± 1.16 |
| Dihedral angle violations > 5° | 2.15 ± 0.57 |
| RDC violations > 3 Hz | 2.05 ± 0.97 |
| RMSD from experimental restraints (mean ± s.d.) | |
| Distance restraints (Å) | 0.057 ± 0.002 |
| Dihedral angles (°) | 1.049 ± 0.136 |
| RDC restraints (Hz) | 1.414 ± 0.050 |
| RMSD from idealised geometry (mean ± s.d.) | |
| Bond lengths (Å) | 0.0114 ± 0.0002 |
| Bond angles (°) | 1.044 ± 0.016 |
| Impropers (°) | 2.379 ± 0.086 |
| Ramachandran analysisa (%) | |
| Residues in most favoured regions | 90.4 |
| Residues in additional allowed regions | 9.5 |
| Residues in generously allowed regions | 0.2 |
| Residues in disallowed regions | 0.0 |
| Average pairwise RMSDa,b (Å) | |
| Backbone (N, CA, C) | 0.37 ± 0.06 |
| All heavy atoms | 1.03 ± 0.12 |
aStatistics applied to residues 3−9 and 254−340.
bPairwise RMSD calculated for ensemble of 20 lowest energy structures.