Table 1. Summary of structural statisticsa.
| MLV IN CTD | ||
|---|---|---|
| Completeness of resonance assignmentsb: | ||
| Backbone (%) | 84.6 | |
| Side chain (%) | 61.2 | |
| Aromatic (%) | 100 | |
| Stereospecific methyl (%) | 100 | |
| Conformationally restricting constraints: | ||
| Distance constraints | ||
| Total | 393 | |
| Intraresidue (i = j) | 85 | |
| Sequential (|i − j| = 1) | 111 | |
| Medium range (1 < |i − j| < 5) | 44 | |
| Long range (|i − j| ≥ 5) | 157 | |
| Dihedral angle constraints | 147 | |
| Hydrogen bond constraints | 44 | |
| No. of constraints per residue | 7.6 | |
| No. of long range constraints per residue | 2.6 | |
| Residual constraint violationsc: | ||
| Average no. of distance violations per structure: | ||
| 0.1–0.2 Å | 1.7 | |
| 0.2–0.5 Å | 0.05 | |
| > 0.5 Å | 0 | |
| Average no. of dihedral angle violations per structure: | ||
| 1–10° | 18.4 | |
| > 10° | 0 | |
| Model qualityc,d,e: | ||
| RMSD backbone atoms (Å) | 0.6 | |
| RMSD heavy atoms (Å) | 0.9 | |
| RMSD bond lengths (Å) | 0.018 | |
| RMSD bond angles (°) | 1.2 | |
| MolProbity Ramachandran statistics: | ||
| Most favored regions (%) | 94.3 | |
| Allowed regions (%) | 5.5 | |
| Disallowed regions (%) | 0.2 | |
| Global quality scoresc (Raw / Z-score): | ||
| Verify3D | 0.28 | -2.89 |
| Prosa II | 0.12 | -2.19 |
| Procheck (phi-psi) | -0.82 | -2.91 |
| Procheck (all) | -0.45 | -2.66 |
| Molprobity clash score | 13.54 | -0.8 |
| RPF Scores: | ||
| Recall / Precision | 0.888 | 0.968 |
| F-measure / DP-score | 0.926 | 0.821 |
| Model contentsd: | ||
| Ordered residue rangesc | 329–338, 342–381 | |
| BMRB accession code: | 19299 | |
| PDB accession code: | 2M9U | |
aStructural statistics were computed for the ensemble of 20 deposited structures of lowest energy.
bComputed using AVS software (32) from the expected number of peaks, excluding highly exchangeable protons (N-terminal, Lys and Arg amino groups, hydroxyls of Ser, Thr, Tyr), carboxyls of Asp and Glue, non-protonated aromatic carbons and the N-terminal 6-His tag.
cCalculated using PSVS 1.4 program (31). Average distance violations were calculated using the sum over r−6. The abbreviation RMSD represents root-mean-square deviation.
dBased on ordered residue ranges [S(phi) + S(psi) > 1.8]. Ordered affinity tag sequence is not included.
eRPF scores (33) reflecting the goodness-of-fit of the final ensemble of structures to the NOESY peaklists (3D-13C,15N edited NOESY in H2O, 3D-13C-NOESY in 2H2O calculated with same tolerances as for CYANA-3.0 automated NOE assignment and structure calculation run (0.05 ppm 1H ind., 0.4 ppm 13C,15N and 0.03 ppm obs. 1H). All residues with chemical shift assignment are included in the analysis.