Table 1:
Structural statistics of an ensemble of 20 lowest energy structure of VLDLR (PDB ID: 6BYV), derived from XPLOR and PSVS 1.5.
| Distance restraints (Å) | |||
| NOE (1606)a | 0.21 ± 0.01 | ||
| Intraresidue NOE (|i-j| = 0) (303) | 0.22 ± 0.01 | ||
| Sequential NOE (|i-j| = 1) (465) | 0.19 ± 0.01 | ||
| Medium range NOE (2 ≤ |i-j| ≤ 5) (468) | 0.25 ± 0.02 | ||
| Longrange NOE (|i-j| ≥ 6) (370) | 0.26 ± 0.03 | ||
| H-Bonds (9 × 2) | 0.25 ± 0.11 | ||
| Dihedral angle restraints (°) | |||
| ϕ and ψ (106 × 2) | 4.10 ± 0.47 | ||
| Residual Dipolar Coupling (104) | R-factor | Da | Rh |
| 5–80 | 21.67 ± 1.41 | −4.43 ± 0.03 | 0.55 ± 0.00 |
| 93–118 | 19.62 ± 4.27 | 5.00 ± 0.03 | 0.40 ± 0.00 |
| Deviations from idealized covalent geometry | |||
| Bond (Å) (1698) | 0.01 ± 0.00 | ||
| Angle (°) (3014) | 1.16 ± 0.05 | ||
| Improper (°) (877) | 1.15 ± 0.07 | ||
| Coordinate precision RMSD (Å) | All backbone atoms (Å) | All heavy atoms | |
| 5–38 | 0.64 ± 0.27 | 0.98 ± 0.28 | |
| 43–74 | 0.65 ± 0.27 | 0.95 ± 0.27 | |
| 80–116 | 1.94 ± 1.11 | 2.07 ± 1.08 | |
| All orderedb | 2.85 ± 1.34 | 2.98 ± 1.29 | |
| Ramachandran plot | |||
| Residues in most favored regions | 69.7% | ||
| Residues in additional allowed regions | 27.8% | ||
| Residues in generously allowed regions | 2.4% | ||
| Residues in disallowed regions | 0.1% | ||
a
Total number of restraints and
b
Residues in regular secondary structure: 5–38, 43–74, 80–116 (80–98 and 102–116) and Calculated using PSVS/Procheck