Structural statistics for the ensemble of Tp1a structures
| NMR distance and dihedral statistics | |
|---|---|
| Distance constraints | |
| Total | 349 |
| Intraresidual (׀i-j׀ = 0) | 168 |
| Sequential (׀i-j׀ = 1) | 100 |
| Medium range (׀i-j׀ ≤ 4) | 36 |
| Long range (׀i-j׀ ≥ 5) | 45 |
| Hydrogen bonds (for 12 H-bonds) | 24 |
| Dihedral angles | |
| φ | 19 |
| χ1 | 18 |
| Structure statistics | |
| Violations | |
| Distance constraints (> 0.2 Å) | 0 |
| Dihedral angle constraints (> 2°) | 0 |
| Energies (kcal/mol, mean ± S.D.) | |
| Overall | −1145 ± 36 |
| Bond | 13.4 ± 1.1 |
| Angles | 35.7 ± 2.8 |
| Improper | 12.4 ± 2.0 |
| vdw | −155.0 ± 5.9 |
| NOE (experimental) | 0.068 ± 0.018 |
| cDih (experimental) | 0.13 ± 0.15 |
| Dihed | 150.6 ± 1.9 |
| Elec | −1202 ± 42 |
| RMS deviation from idealized geometry | |
| Bond length (Å) | 0.0104 ± 0.00043 |
| Bond angles (°) | 1.08 ± 0.98 |
| Impropers (°) | 1.07 ± 0.96 |
| Average pairwise root mean square deviationa (Å) | |
| Heavy | 1.50 ± 0.30 |
| Backbone | 0.73 ± 0.25 |
| MOLPROBITY | |
| Clash score, all atomsb | 5.5 ± 3.2 |
| Poor rotamers | 0.8 ± 0.6 |
| Ramachandran favored (%) | 98.2 ± 2.3 |
| Ramachandran allowed (%) | 1.93 ± 2.31 |
| Ramachandran outliers (%) | 0 ± 0 |
| Molprobity score | 1.63 ± 0.34 |
| Molprobity score percentilec | 88.2 ± 8.7 |
| Cβ deviations, bad backbone bonds/angles | 0 ± 0 |
cDih, experimental dihedral angles; Dihed, dihedral angles; Elec, electrostatics; NOE, nuclear overhauser effect; RMS, root mean square; vdw, van der Waals.
↵a Pairwise root mean square deviation from 20 refined structures over residues 2–29.
↵b Number of steric overlaps (>0.4 Å) per 1000 atoms.
↵c One hundred percent is the best among structures of comparable resolution, 0% is the worst.