Table 1. NMR and refinement statistics for kalata B8.
| Parameter | Value |
|---|---|
| NMR distance and dihedral constraints | |
| Distance constraints | |
| Total NOE | 203 |
| Sequential (|i–j|=1) | 91 |
| Medium-range (|i–j|<4) | 67 |
| Long-range (|i–j>5) | 45 |
| Total dihedral angle restraints | |
| Φ | 13 |
| χ1 | 10 |
| Structure statistics | |
| Violations (mean±S.D.) | |
| Distance constraints (Å; 1 Å=0.1 nm) | 0.05±0.005 |
| Dihedral angle constraints (°) | 0.92±0.3 |
| Max. dihedral angle violation (°) | 4 |
| Max. distance constraint violation (Å) | 0.32 |
| Deviations from idealized geometry | |
| Bond lengths (Å) | 0.004±0.00012 |
| Bond angles (°) | 0.62±0.03 |
| Impropers (°) | 0.42±0.05 |
| Average pairwise R.M.S.D.* (Å) | |
| Heavy (residues 3–24) | 0.45±0.18 |
| Backbone (residues 3–24) | 1.32±0.36 |
| Ramachandran statistics (residues 3–24) | |
| Most favoured | 84% |
| Additionally allowed | 16% |
* Pairwise R.M.S.D. (root mean square deviation) was calculated among 20 refined structures.