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 |
