Table 2.
Statistics for the best 20 CYANA structures
| Parameter (unit) | State A | State B |
|---|---|---|
| No. of structures | ||
| Calculated | 100 | 100 |
| Selected | 20 | 20 |
| Target function (Å2) | 0.98 ± 0.11 | 0.57 ± 0.12 |
| No. of distance constraints | ||
| Total NOE | 130 | 152 |
| Intra-residue NOE | 40 | 47 |
| Sequential NOE(|i-j| = 1) | 60 | 45 |
| Non-sequential NOE(|i-j| > 1) | 30 | 60 |
| Monosulfide linkage | 3 | 3 |
| No. of dihedral angle constraints | ||
| Backbone (φ) | 8 | 7 |
| Upper distance violations (Å) | ||
| rmsa | 0.018 ± 0.003 | 0.027 ± 0.004 |
| Max | 0.22 | 0.31 |
| Van der Waals violations (Å) | ||
| rmsa | 3.2 ± 0.4 | 1.5 ± 0.3 |
| Max | 0.28 | 0.28 |
| Dihedral violations (degree) | ||
| rmsa | 0.86 ± 0.25 | 0.59 ± 0.24 |
| Max | 2.33 | 1.45 |
| rmsdb of atomic coordinates (residues 1–27) (Å) | ||
| Backbone (N, Cα, C) | 1.75 ± 0.41 | 1.59 ± 0.55 |
| Heavy atoms | 2.58 ± 0.33 | 2.43 ± 0.55 |
aRoot-mean-squared
bRoot-mean-squared displacement