Table 1.
NMR and refinement statistics for TuSp1
| Parameters | NTD | RP1 | RP2 | CTD |
|---|---|---|---|---|
| NMR distance and dihedral constraints | ||||
| Distance constraints | ||||
| Total NOE | 1,187 | 2,125 | 2,011 | 1,733 |
| Intraresidue | 242 | 389 | 559 | 436 |
| Interresidue | ||||
| Sequential (|i–j| = 1) | 487 | 745 | 690 | 716 |
| Medium-range (|i–j| ≤4) | 424 | 732 | 518 | 538 |
| Long-range (|I–j| ≥5) | 34 | 259 | 244 | 43 |
| Total dihedral angle restraints* | 125 | 229 | 211 | 148 |
| Structure statistics | ||||
| Violations, mean ± SD | ||||
| Distance constraints, Å | 0.31 ± 0.05 | 0.30 ± 0.05 | 0.23 ± 0.04 | 0.32 ± 0.07 |
| Dihedral angle constraints, ° | 4.08 ± 0.54 | 4.08 ± 0.39 | 2.55 ± 0.87 | 3.47 ± 0.78 |
| Max. dihedral angle violation, ° | 5.48 | 4.67 | 4.02 | 5.10 |
| Max. distance constraint violation, Å | 0.40 | 0.40 | 0.33 | 0.43 |
| Ramachandran plot, allowed region | 98.9% | 99.6% | 99.6% | 96.6% |
| Average rms deviation, ņ | ||||
| Heavy atoms | 1.62 ± 0.19 | 0.98 ± 0.13 | 0.81 ± 0.08 | 1.95 ± 0.31 |
| Backbone atoms | 1.25 ± 0.19 | 0.55 ± 0.10 | 0.46 ± 0.07 | 1.59 ± 0.31 |
*Dihedral angle constraints were generated by TALOS based on Cα and Cβ chemical shifts.
†Average rms deviation to the mean structure in each structural region was calculated among 10 refined structures. The total AMBER energies for NTD, RP1, RP2, and CTD are −3,556 ± 34, −3,834 ± 41, −3,220 ± 29 and −4,231 ± 25 kcal/mol, respectively.