Table 2.
Constraints and structural statistics of ITK-SH3 NMR structure
| Parameter | Value |
|---|---|
| Constraints | |
| NOE constraints | 1,267 |
| Intraresidue | 267 |
| Sequential (ji − jj = 1) | 337 |
| Medium range (1 < ji − jj < 5) | 139 |
| Long-range (ji − jj > 5) | 524 |
| Hydrogen bonds/constraints | 17/34 |
| Dihedral angle constraints | 80 |
| Total no. of constraints | 1,381 |
| Structural statistics | |
| Constraint violations | |
| Distance constraints (Å) | 0.0063 ± 0.0008 |
| Dihedral angle constraints (degrees) | 0.57 ± 0.04 |
| Maximum distance constraint violation (Å) | <0.01 |
| Maximum dihedral constraint violation (degrees) | <4 |
| r.m.s. difference to mean structure residues 8–65 | |
| Backbone (Å) | 0.29 ± 0.09 |
| Heavy atoms (Å) | 0.98 ± 0.15 |
| Ramachandran statistics (%) | |
| Core regions | 84.1 |
| Allowed regions | 15.9 |
| Generous regions | 0 |
| Disallowed regions | 0 |
| CYANA (Å) | |
| Total | 0.54 ± 0.0616 |