TABLE 1.
NMR and refinement statistics for the structure determination of ESP1(48–102)
| Parameters | Values |
|---|---|
| NOE distance constraints | |
| Total | 1014 |
| Short range |i–j| ≤ 1 | 799 |
| Medium range 1 < |i–j| < 5 | 152 |
| Long range |i–j| ≥ 5 | 63 |
| Dihedral angle constraints | |
| φ | 17 |
| ψ | 10 |
| Disulfide bridge constraints | 3 (1 disulfide bridge) |
| CYANA target function (Å2) | 0.52 ± 0.12 |
| Residual NOE violations | |
| Number > 0.30 Å | 7 (0.35/structure) |
| Residual angle violations | |
| Number > 3.0° | 0 |
| Ramachandran statistics (%) | |
| Residues in most favored regions | 66.4 |
| Residues in additional allowed regions | 33.4 |
| Residues in generously allowed regions | 0.2 |
| Residues in disallowed regions | 0.0 |
| Structural coordinates r.m.s.d.a (Å) (residues 50–63, 68–76, 86–90) | |
| Backbone atoms for the final ensemble | 0.67 |
| All heavy atoms for the final ensemble | 1.23 |
a Root mean square deviation.