Table 1.
ComAC NMR and refinement statistics.
| NMR distance and dihedral constraints | ComAC dimera |
|---|---|
| Distance constraints | |
| Total NOE | 3,639 |
| Intramolecular | 3,150 (~87%)b |
| Intermolecular | 489 (~13%)b |
| Unambiguous | 2,316 |
| Intraresidue | 700 |
| Sequential (|i – j| = 1) | 791 |
| Medium range (|i – j| <4) | 1050 |
| Long range (|i – j| >5) | 1098 |
| Ambiguous | 1323 |
| Hydrogen bonds | 103 |
| Total dihedral angle restraints | |
| ϕ | 172 |
| ψ | 172 |
| Structure statistics | |
| Energies (kcal mol−1) | |
| van der Waals | −1416 ± −9 |
| Electrostatic | −5325 ± −98 |
| Average violations per structure | |
| NOEs and/or hydrogen bonds | 0 |
| Dihedrals | 0 |
| Violations (mean and S.D.) | |
| Distance constraints (Å) | 0.035 ± 0.005 |
| Hydrogen bonds (Å) | 0.054 ± 0.002 |
| Dihedral angle constraints (degrees) | 0.672 ± 0.024 |
| Deviations from idealized geometry | |
| Bond lengths (Å) | 0.00470 ± 0.00007 |
| Bond angles (degrees) | 0.615 ± 0.008 |
| Impropers (degrees) | 1.60 ± 0.04 |
| Average pairwise r.m.s.d.c (Å) | |
| Secondary structure (backbone) | 0.20 ± 0.04 |
| Secondary structure (heavy) | 0.56 ± 0.06 |
| Backbone | 0.39 ± 0.11 |
| Heavy | 0.90 ± 0.06 |
| Ramachandran analysis | |
| Most favored | 84.2% |
| Additional allowed | 10.3% |
| Generously allowed | 5.4% |
| Disallowed | 0.1% |
a
Statistics for all dimer residues
b
Percentage of total NOE’s
c
Pairwise r.m.s.d. was calculated among the 10 lowest energy refined structures.