Table 2.
Statistical analysis of SxIIIC NMR solution structure.
| Distance Restraints | |
| Intraresidue (i − j = 0) | 77 |
| Sequential (|i − j| = 1) | 58 |
| Medium range (|i − j| < 5) | 24 |
| Long range (|i − j| > 5) | 7 |
| Hydrogen bonds 1 | 6 |
| Total | 172 |
| Dihedral angle restraints | |
| Φ | 12 |
| Φ | 10 |
| χ1 | 4 |
| χ2 | 2 |
| Total | 28 |
| Structure Statistics | |
| Energies (kcal/mol, mean ± SD) | |
| Overall | −465.4 ± 17.8 |
| Bonds | 8.8 ± 0.9 |
| Angles | 33.4 ± 2.5 |
| Improper | 16.2 ± 2.8 |
| Dihedral | 96.6 ± 1.3 |
| Van de Waals | −73.1 ± 6.3 |
| Electrostatic | −547.7 ± 19.5 |
| NOE (exp.) | 0.1 ± 0.0 |
| Constrained dihedrals (exp.) | 0.1 ± 0.1 |
| Atomic RMSD (Å) | |
| Mean global backbone (1–22) | 0.76 ± 0.17 |
| Mean global heavy (1–22) | 1.94 ± 0.39 |
| MolProbity Statistics | |
| Clash score, all atoms 2 | 14.8 ± 6.6 |
| Poor rotamers | 0.0 ± 0.0 |
| Ramachandran outliers (%) | 0.0 ± 0.0 |
| Ramachandran favoured (%) | 80.0 ± 10.0 |
| MolProbity score | 2.4 ± 0.3 |
| MolProbity percentile 3 | 54.0 ± 13.6 |
| Violations | |
| Distance constraints (>0.2 Å) | 0 |
| Dihedral-angle constraints (>2°) | 0 |
1 Two hydrogen bond restraints included per bond. 2 Number of steric overlaps (>0.4 Å)/1000 atoms. 3 100% is the best among structures of comparable resolution. 0% is the worst.