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.