Table 2. Crystallographic statistics for mycobacterial dehydrogenases.
| SSGCID ID | MyabA.01326.f | MyavA.01326.d | MyavA.01326.e | MyavA.01326.g | MyavA.01326.l |
|---|---|---|---|---|---|
| Organism | M. abscessus | M. avium | M. avium | M. avium | M. avium |
| Data collection | |||||
| Source | Rigaku FR-E+ | CSLI 81D | APS 21 ID-G | Rigaku FR-E+ | ALS 5.0.1 |
| Wavelength (Å) | 1.5418 | 0.97949 | 0.97856 | 1.5418 | 0.97946 |
| Data reduction | |||||
| Space Group | P1 | P212121 | P21 | C2221 | C2 |
| Unit Cell | a = 69.36 Å, b = 84.97 Å, c = 100.89 Å α = 81.77°, β = 76.78°, γ = 74.23° | a = 69.55 Å, b = 108.41 Å, c = 148.30 Å α = β = γ = 90° | a = 97.61 Å, b = 59.44 Å, c = 108.65 Å α = γ = 90°, β = 90.1° | a = 82.53 Å, b = 106.37 Å, c = 135.87 Å α = β = γ = 90° | a = 156.47 Å, b = 147.51 Å, c = 83.24 Å α = γ = 90°, β = 102.49° |
| Protein copies | 8 | 4 | 4 | 2 | 6 |
| Solvent content (%) | 47.9 | 43.3 | 53.3 | 47.8 | 52.7 |
| Vm (Å3/Da) | 2.36 | 2.17 | 2.63 | 2.36 | 2.60 |
| Resolution (Å) | 50–2.10 (2.15–2.10)a | 50–1.95 (2.00–1.95) | 50–1.55 (1.59–1.55) | 50–1.95 (2.00–1.95) | 50–2.0 (2.05–2.00) |
| I/σ | 11.1 (5.6) | 13.8 (3.8) | 12.8 (2.4) | 21.8 (2.8) | 12.4 (2.5) |
| Completeness (%) | 95.0 (89.3) | 96.8 (98.7) | 89.3 (93.6) | 98.3 (92.0) | 98.1 (88.2) |
| Rmerge | 0.105 (0.249) | 0.095 (0.480) | 0.061 (0.468) | 0.052 (0.382) | 0.068 (0.369) |
| Multiplicity | 3.9 (3.6) | 4.1 (3.7) | 2.7 (2.4) | 5.8 | 3.6 (2.8) |
| Reflections | 119,101 | 79,986 | 161,212 | 43,134 | 121,812 |
| Refinement | |||||
| R | 0.192 (0.198) | 0.162 (0.198) | 0.146 (0.234) | 0.208 (0.322) | 0.173 (0.253) |
| Rfreeb | 0.237 (0.279) | 0.195 (0.260) | 0.160 (0.247) | 0.241 (0.344) | 0.214 (0.298) |
| r.m.s.d. bonds (Å) | 0.014 | 0.012 | 0.014 | 0.010 | 0.015 |
| r.m.s.d. angles (°) | 1.484 | 1.545 | 1.534 | 1.441 | 1.501 |
| Wilson B-factors (Å2) | 18.9 | 26.6 | 20.0 | 32.4 | 32.7 |
| Mean B-factors (Å2) | 12.3 | 21.3 | 14.8 | 40.8 | 28.4 |
| Validation | |||||
| Ramachandran Favored (%) | 96.6 | 96.0 | 97.1 | 97.4 | 95.8 |
| Ramachandran Allowed (%) | 99.8 | 100 | 100 | 100 | 99.9 |
| Molprobity Score | 1.47 (98th percentile) | 1.39 (98th percentile) | 1.06 (99th percentile) | 1.29 (99th percentile) | 1.30 (99th percentile) |
| Clash Score | 3.02 (99th percentile) | 2.51 (99th percentile) | 1.55 (99th percentile) | 1.47 (100th percentile) | 2.34 (99th percentile) |
| PDB ID | 3S55 | 3T7C | 3UVE | 4RGB | 3PXX |
aValues in parenthesis indicate the highest resolution shell. 20 shells were used in XSCALE.
bA unique 5% of the reflections were used to calculate the Rfree.