Table 2. Structural statistics of the ensemble of 20 DolP solution structures.
| DolP | |
|---|---|
| Completeness of resonance assignments† | |
| Aromatic completeness | 74.14% |
| Backbone completeness | 98.42% |
| Sidechain completeness | 84.84% |
| Unambiguous CH2 completeness | 100% |
| Unambiguous CH3 completeness | 100% |
| Unambiguous sidechain NH2 completeness | 100% |
| Conformationally restricting restraints‡ | |
| Distance restraints | |
| Total NOEs | 2930 (2762) |
| Intra residue (i = j) | 408 (374) |
| Sequential (| i – j |=1) | 869 (783) |
| Medium range (1 < | i - j |<5) | 773 (741) |
| Long range (| i – j |≥5) | 880 (866) |
| Interdomain | 38 |
| Dihedral angle restraints | 258 |
| Hydrogen bond restraints | 128 |
| No. of restraints per residue | 16.6 (20.9) |
| No. of long range restraints per residue | 5.0 (6.5) |
| Residual restraint violations‡ | |
| Average No. of distance violations per structure | |
| 0.2 Å-0.5 Å | 3.55 |
| >0.5 Å | 0 |
| Average No. of dihedral angle violations per structure | |
| >5o | 0 (max 4.8) |
| Model quality‡ | |
| Global (residues 46–190) | |
| Rmsd backbone atoms (Å)§ | 0.5 |
| Rmsd heavy atoms (Å)§ | 0.9 |
| Domain 1 (Residues 46–112) | |
| Rmsd backbone atoms (Å) | 0.3 |
| Rmsd heavy atoms (Å) | 0.7 |
| Domain 2 (Residues 118–190) | |
| Rmsd backbone atoms (Å) | 0.3 |
| Rmsd heavy atoms (Å) | 0.8 |
| Rmsd bond lengths (Å) | 0.005 |
| Rmsd bond angles (o) | 0.6 |
| MolProbity Ramachandran statistics‡.§ | |
| Most favoured regions (%) | 95.1 |
| Allowed regions (%) | 4.3 |
| Disallowed regions (%) | 0.7 |
| Global quality scores (raw/Z score)‡ | |
| Verify 3D | 0.38 /- 1.28 |
| Prosall | 0.52 /- 0.54 |
| Procheck (phi-psi)d | −0.28 /- 0.79 |
| Procheck (all)d | −0.75 /- 4.44 |
| Molprobity clash score | 47.99 /- 6.71 |
| Model Contents | |
| Ordered residue ranges§ | 45–193 |
| Total number of residues | 178 |
| BMRB accession number | 19760 |
| PDB ID code | 7A2D |
* Structural statistics computed for the ensemble of 20 deposited structures.
† Computed using AVS software (Moseley et al., 2004) from the expected number of resonances, excluding highly exchangeable protons (N-terminal, Lys, amino and Arg guanido groups, hydroxyls of Ser, Thr, and Tyr), carboxyls of Asp and Glu, non-protonated aromatic carbons, and the C-terminal His6 tag.
‡ Calculated using PSVS version 1.5 (Bhattacharya et al., 2007). Average distance violations were calculated using the sum over r−6.
§ Based on ordered residue ranges [S(φ) + S(ψ)>1.8].
Values in (brackets) refer to the core structured region.