Table I.
NMR and water refinement statistics and analysis for solution structures of both redox states of Mycobacterium tuberculosis
| NMR Distance and Dihedral Constraints | ||
|---|---|---|
| TrxCox | TrxCred | |
| distance constraints | ||
| total NOEs | 2036 | 2114 |
| intra-residue | 207 | 257 |
| inter-residue | ||
| sequential (|i−j|=1) | 509 | 540 |
| medium-range (|i−j|<4) | 510 | 555 |
| long-range (|i−j|>5) | 810 | 762 |
| dihedral angle constraints | ||
| ϕ | 84 | 85 |
| ψ | 84 | 84 |
| Water Refinement and Structure Statistics | ||
| Mean AMBER energy (kcal/mol) | −3943 | −3940 |
| distance constraints (>0.3 Å) | 0 | 0 |
| dihedral angle constraints (>5.0°) | 1 | 1 |
| Ramachandran statistics | ||
| residues in most favored regions (%) | 92.2 | 90.5 |
| residues in additionally allowed regions (%) | 7.8 | 9.2 |
| residues in generously allowed regions (%) | 0 | 0.2 |
| residues in disallowed regions (%) | 0 | 0.1 |
| average pairwise RMSD (Å) 7–110 | ||
| backbone | 0.541 | 0.501 |
| heavy | 0.942 | 0.875 |