Table 1. Restraints and statistics for the solution structures of apo and octanoyl-mACP9.
| apo mACP9 | Octanoyl-mACP9 | |
|---|---|---|
| NOE-based distance restraints | ||
| Intra-residue, sequential | 705 | 406 |
| Medium range (2 ≤ | i − j | ≤ 5) | 244 | 280 |
| Long range (| i − j | > 5) | 183 | 330 |
| Ambiguous | 1707 | 454 |
| Total | 2839 | 1949 |
| Other restraints | ||
| Hydrogen bond restraints | 0 | 0 |
| φ + ψ dihedral angles restraints | 167 | 167 |
| Coordinate precision* | ||
| Backbone RMSD (Å) | 0.61±0.11 | 0.96±0.19 |
| Heavy atom RMSD (Å) | 1.17±0.18 | 1.46±0.24 |
| Consistency (structure compared with restraints) | ||
| RMSD (Å) from experimental distance restraints | 0.032±0.002 | 0.036±0.006 |
| RMSD (°) from experimental dihedral angle restraints | 1.97±0.08 | 1.12±0.08 |
| Ramachandran plot | ||
| Most favoured | 89.3% | 91.1% |
| Allowed regions | 8.1% | 8.0% |
| Generously allowed regions | 1.2% | 0.7% |
| Disallowed regions | 1.4% | 0.3% |
| WHATIF structure Z-scores | ||
| First generation packing quality | 1.09±0.63 | 1.03±0.59 |
| Second generation packing quality | 6.36±1.72 | 5.63±1.61 |
| Ramachandran plot appearance | −3.60±0.25 | −3.31±0.32 |
| χ1/χ2 rotamer normality | −4.04±0.35 | −5.38±0.51 |
| Backbone conformation | −0.15±0.42 | −0.10±0.02 |
*Coordinate precision, Ramachandran statistics and Z-scores were determined between residues 2050 and 2140.