Table 1. Summary of the structural statistics for Rv2377ca.
| Restraints for Structure Calculations | |
|---|---|
| Total NOEs | 602 |
| Intraresidue NOEs | 142 |
| Sequential (i, i + 1) NOEs | 196 |
| Medium-range (i, i + j; 1 < j ≤ 4) NOEs | 77 |
| Long-range (i, i + j; j > 4) NOEs | 187 |
| Phi (Φ) angle restraints | 33 |
| Psi (Ψ) angle restraints | 33 |
| Hydrogen bond restraints | 26 |
| Structure Calculations | |
| Number of structures calculated | 100 |
| Number of structures used in ensemble | 20 |
| Structures with Restraint Violations | |
| Distance Restraint Violations > 0.05Å | 0 |
| Dihedral Restraint Violation > 2° | 1 |
| Dihedral Restraint Violation > 3° | 0 |
| RMSD to Mean (Å) Ordered Residues: 13-55 | |
| Backbone N-Cα-C=O Atoms | 0.62±0.15 |
| Heavy Atoms | 1.10±0.20 |
| All Atoms | 1.25±0.19 |
| Ramachandran Plots Ordered Residues | |
| Most favored regions | 87.3% |
| Additionally allowed regions | 12.4% |
| Generously favored regions | 0.1% |
| Disallowed | 0.1% |
| Global Quality Scores - Ordered Residuesb | Z-score (Raw) |
| Procheck (all) | -3.02 (-0.51) |
| Procheck (Φ, Ψ) | -1.53 (-0.47) |
| MolProbity clash score | -1.26 (16.22) |
a
All statistics are for the 20-structure ensemble deposited in the Protein Data Bank (2KHR) using the residues of the structured central core (13-55).
b
Calculated for the ordered residue, 13-55, using the PSVS program.28