Table 1.
Structure statistics for CGL2372 from C. glutamicum
| Conformationally-restricting constraintsa | |
|---|---|
| NOE-based distance constraints | |
| Total | 1571 |
| Intra-residue (i=j) | 380 |
| Sequential (|i-j|=1) | 489 |
| Medium-range (1<|i-j|<5) | 238 |
| Long-range (|i-j|≥5) | 464 |
| NOE constraints per restrained residueb | 10.1 |
| Hydrogen bond constraints | |
| Long-range (|i-j |≥5)/total | 62/108 |
| Dihedral angle constraints | 214 |
| Total number of restricting constraintsb | 1893 |
| Total number of restricting constraints per restrained residueb | 12.1 |
| Restricting long-range constraints per restrained residueb | 3.4 |
| Number of structures used | 20 |
| Residue constraint violationsa, c | |
| Distance violations per structure | |
| 0.1–0.2Å | 7.2 |
| 0.2–0.5 Å | 1.4 |
| >0.5Å | 0 |
| RMS of distance violation/constraint (Å) | 0.01 |
| Maximum distance violation (Å)d | 0.42 |
| Dihedral angle violations per structure | |
| 1–10° | 17.8 |
| >10° | 0 |
| Average RMS dihedral angle violation/constraint (degree) | 0.80 |
| Maximum dihedral angle violation (degree)d | 8.10 |
| RMSD Valuese | |
| Backbone/Heavy atoms (Å) | 1.3/1.8 |
| Ramachandran plot summary from Richardson’s lab | |
| Most favored regions (%) | 96.0 |
| Allowed regions (%) | 4 |
| Disallowed regions (%) | 0.0 |
| Structure quality Factors (mean/Z-score)f | |
| Verify3D | 0.27/−3.05 |
| Prosall (-ve) | 0.33/−1.32 |
| Procheck G-factore (φ-Ψ) | −0.35/−1.06 |
| Procheck G-factore (all dihedral angles) | −0.27/−1.60 |
| Molprobity clash score | 12.18/−0.56 |
| RPF Scoresg | |
| Recall/Precision | 0.99/0.89 |
| F-measure/DP-score | 0.93/0.77 |
Calculated using PSVS 1.5 program. Residues (1–163) were analyzed.
There are 156 residues with conformationally restricting constraints.
Calculated for all constraints for the given residues, using sum over r–6.
Largest constraint violation among all the reported structures
Ordered residues ranges (with the sum of ϕ and ψ order parameters >1.8): 6–24, 36–46, 48–55, 57–75, 78–84, 88–111, 114–121, and 124–156.
With respect to mean and standard deviation for a set of 252 X-ray structures < 500 residues, of resolution ≤ 1.80 Å, R-factor ≤ 0.25 and R-free ≤ 0.28; a positive value indicates a ‘better’ score.
RPF scores reflected the goodness-of-fit of the final ensemble of structures including disordered residues to the NMR data.