Table 1.
Summary of NMR and structural statistics for Pspto_3016 (PDB ID 2KFP)
| Completeness of resonance assignmentsa | |||
| Backbone (%) | 93.3 | ||
| Side chain (%) | 91.8 | ||
| Aromatic (%) | 83.0 | ||
| Stereospecific methyl (%) | 100.0 | ||
| Conformationally-restricting constraintsb | |||
| Distance constraints | |||
| Total | 1822 | ||
| Intra-residue [i = j] | 418 | ||
| Sequential [| i - j | = 1] | 481 | ||
| Medium range [1 < | i - j | < 5] | 370 | ||
| Long range [| i - j | ≥ 5] | 553 | ||
| Dihedral angle constraints | 172 | ||
| Hydrogen bond constraints | 80 | ||
| Number of constraints per residue | 17.0 | ||
| Number of long range constraints per residue | 4.9 | ||
| Residual constraint violationsb | |||
| Average number of distance violations per structure | |||
| 0.1 - 0.2 Å | 11.9 | ||
| 0.2 – 0.5 Å | 3.5 | ||
| > 0.5 Å | 0.0 | ||
| Average number of distance violations per structure | |||
| 1 – 10° | 6.3 | ||
| > 10° | 0.0 | ||
| RMSD from average coordinates (Å) b,d | |||
| Backbone atoms | 0.7 | ||
| Heavy atoms | 1.1 | ||
| MolProbity Ramachandran statistics b,d | |||
| Most favored regions (%) | 98.5 | ||
| Allowed regions (%) | 1.2 | ||
| Disallowed regions (%) | 0.3 | ||
| Global quality scores (Raw/ Z-score) b | |||
| Verify3D | 0.4 | / | −1.1 |
| ProsaII | 0.6 | / | −0.1 |
| Procheck G-factor (phi-psi)d | 0.0 | / | 0.3 |
| Procheck G-factor (all)d | 0.0 | / | −0.2 |
| MolProbity Clashscore | 24.5 | / | −2.7 |
| RPF Scoresc | |||
| Recall / Precision | 0.90 | 0.80 | |
| F-measure / DP-score | 0.85 | 0.74 |
a
Refers to chemical shifts for residues 2–117.
b
Calculated for the ensemble of 20 structures using PSVS version 1.4 [4]. Average distance violations were calculated using the sum over r−6.
c
RPF scores [19] calculated for the ensemble of 20 structures reflecting the goodness-of-fit to the NOESY data and resonance assignments.
d
Ordered residue ranges: 2–36,40–53, 57–83, 90–99, 101–116, with the sum of φ and ψ order parameters > 1.8.