Table 1.
Data collection and refinement statistics for Mtb-DHAD
| Anomalousa,b | Nativea | |
|---|---|---|
| Data processing | ||
| Wavelength (Å) | 1.7389 | 1.0782 |
| Space group | P61 | P61 |
| Cell dimensions | ||
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 |
| a, b, c (Å) | 88.44, 88.44, 483.51 | 88.41, 88.41, 483.31 |
| Resolution (Å)c | 80.58–2.00 (2.11–2.00) | 47.4–1.88 (1.98–1.88) |
| Redundancyc | 19.9 (18.9) | 11.7 (12.1) |
| Completeness (%)c | 100.0 (100.0) | 100.0 (100.0) |
| <I/σI>c | 17.2 (3.0) | 15.3 (2.5) |
| Rmergec | 0.109 (0.813) | 0.100 (0.839) |
| Rmeasurec | 0.115 (0.860) | 0.109 (0.919) |
| CC½c | 0.999 (0.881) | 0.999 (0.79) |
| Wilson B-factor (Å2) | 27.1 | |
| Refinement | ||
| No. reflections | 171,437 (17,067) | |
| Rwork/Rfree | 0.1678/0.2055 | |
| No. atoms | 17,661 | |
| Protein | 16,353 | |
| Fe3+, S2−, Mg2+ ions | 50 | |
| Water | 1258 | |
| B-factors (Å2) | ||
| Protein | 33.6 | |
| Ligand/ion | 41.6 | |
| Water | 37.2 | |
| RMSDs | ||
| Bond lengths (Å) | 0.015 | |
| Bond angles (°) | 1.81 | |
| Ramachandran analysisd (%) | ||
| Favored | 98.05 | |
| Allowed | 1.95 | |
| Outliers | 0.0 |
a Single-wavelength anomalous dispersion data were scaled anomalously.
b These data were collected at LS-CAT Beamline 21-ID-D.
c The highest resolution shells are shown in parentheses.
d Ramachandran analysis was from MolProbity (31).