Table I. Experimental restraints and structural statistics.
| NMR constraints | ||
| NOE | total | 3023 |
| intra | 905 | |
| inter short distance (<i + 3) | 986 | |
| inter long range (>i + 3) | 1132 | |
| Generic | total | 86 |
| H-bond | 81 | |
| Zn-binding site | 5 | |
| Dihedral | total | 177 |
| φ | 91 | |
| χ1 | 86 | |
| Stereospecific | methylene groups | 92/219 |
| methyl groups | 62/68 | |
| Structure statistics | ||
| R.m.s. deviations from experimental constraintsa | ||
| distance (Å) | 0.056 ± 0.002 | |
| dihedral(°) | 3.499 ± 0.642 | |
| Deviations from idealized geometry | ||
| bonds (Å) | 0.005 ± 0.0002 | |
| angles (°) | 0.812 ± 0.015 | |
| impropers (°) | 1.461 ± 0.008 | |
| Coordinates precision referred to mean structure (Å) residues SCR + helicesb | ||
| backbone | 0.487 ± 0.111 | |
| all heavy atoms | 0.860 ± 1.161 | |
| all residuesc | ||
| backbone | 0.738 ± 0.124 | |
| all heavy atoms | 1.120 ± 0.191 | |
| Ramachandran analysisd | ||
| % of residues in most favoured regions | 71.8 ± 2.6 | |
| % of residues in allowed regions | 21.5 ± 2.9 | |
| % of residues in generously allowed regions | 4.5 ± 1.3 | |
| % of residues in disallowed regions | 2.2 ± 1.4 |
aNone of the structures exhibited distance violations >0.5 Å or dihedral angle violations >5°.
bResidues: 34–37, 41–44, 51–59, 63–66, 69–78, 82–86, 104–108, 122–126, 131–145, 150–152, 155–159, 166–170, 173–180.
cResidues: 33–95, 104–180, 188–190.
dThe program PROCHECK (Laskowski et al., 1993) was used to assess the overall quality of the structures. All the residues 22–186 and the inhibitor 188–190 (in total 167 residues) were used for the Ramachandran plot statistical evaluations.