Table 1.
NMR constraints and structure statistics of the five designed structures
| Design ID | H5_fold-0_Chantal | H6_fold-C_Rei | H6_fold-Z_Gogy | H6_fold-U_Nomur | H7_fold-K _Mussoc |
|---|---|---|---|---|---|
| PDB ID | 7BQM | 7BQN | 7BQQ | 7BQS | 7BQR |
| BMRB entry | 36,335 | 36,336 | 36,337 | 36,339 | 36,338 |
| NMR distance and dihedral constraints | |||||
| Distance constraints | |||||
| Total NOE | 2,098 (100.0%) | 3,018 (100.0%) | 2,771 (100.0%) | 2,515 (100.0%) | 2,934 (100.0%) |
| Intra-residue | 425 (20.3%) | 596 (19.7%) | 551 (19.9%) | 436 (17.3%) | 484 (16.5%) |
| Inter-residue | |||||
| Sequential (|i − j| = 1) | 555 (26.5%) | 727 (24.1%) | 620 (22.4%) | 578 (23.0%) | 661 (22.5%) |
| Medium range (1 < |i − j| < 5) | 617 (29.4%) | 983 (32.6%) | 867 (31.3%) | 801 (31.8%) | 906 (30.9%) |
| Long range (|i − j| ≥ 5) | 501 (23.9%) | 712 (23.6%) | 733 (26.5%) | 700 (27.8%) | 883 (30.1%) |
| Total dihedral angle restraints | 132 | 206 | 232 | 195 | 220 |
| ϕ | 66 | 103 | 116 | 97 | 110 |
| ψ | 66 | 103 | 116 | 98 | 110 |
| Structure statistics | |||||
| Violations (mean and s.d.)† | |||||
| Distance constraints (Å) | 0.024 ± 0.068 (0.10 ± 0.28) | 0.000 ± 0.000 (0.00 ± 0.00) | 0.192 ± 0.059 (1.20 ± 0.70) | 0.318 ± 0.071 (1.50 ± 0.59) | 0.219 ± 0.020 (1.20 ± 0.43) |
| Dihedral angle constraints (°) | 0.000 ± 0.000 (0.00 ± 0.00) | 1.006 ± 4.273 (0.05 ± 0.21) | 21.473 ± 0.262 (0.90 ± 0.26) | 2.056 ± 5.853 (0.10 ± 0.28) | 4.336 ± 7.772 (0.20 ± 0.35) |
| Max. distance constraint violation (Å) | 0.243 | 0.186 | 0.413 | 0.416 | 0.278 |
| Max. dihedral angle violation (°) | 18.782 | 20.114 | 29.059 | 21.092 | 23.562 |
| Deviations from idealized geometry‡ | |||||
| Bond lengths (Å) | 0 | 0 | 0 | 0 | 0 |
| Bond angles (°) | 0 | 0 | 0 | 0 | 0 |
| Impropers (°) | 0 | 0 | 0 | 0 | 0 |
| Average pairwise RMSD* (Å) | |||||
| Heavy | 1.34 ± 0.11 | 1.26 ± 0.12 | 1.19 ± 0.08 | 1.15 ± 0.10 | 1.14 ± 0.10 |
| Backbone | 0.39 ± 0.09 | 0.47 ± 0.10 | 0.39 ± 0.06 | 0.35 ± 0.06 | 0.27 ± 0.05 |
†Mean and s.d. values are derived from 20 models of Amber refined structures. The averaged number of violations for dihedral angle constraints (>20°) and distance constraints (>0.2 Å) across 20 models, and the s.d. are indicated in parentheses.
‡No geometrical outliers are found in all models.
*Averaged RMSD and deviation of backbone and heavy atoms for all pair of models in ensemble (20 × 20), are calculated by MolMol53, fitted on the residues in ordered region (H5_fold-0_Chantal: 4–85; H6-fold-C_Rei: 2–15, 24–39, 69–91, 97–112; H6_fold-Z_Gogy: 4–118; H6_fold-U_Nomur: 5–19, 21–36, 38–96, 99–107; H7_fold-K_Mussoc: 8–25, 27–48, 52–121) identified by Filt_Robot54.