TABLE 2.
Crystallographic properties, X-ray diffraction data, phasing, and refinement statistics for HsaA from M. tuberculosis
| Diffraction data | HsaA (aerobic) | HsaA (anaerobic) |
|---|---|---|
| X-ray source | CMCF1 | CuKα |
| Wavelength (Å) | 1.000 | 1.5418 |
| Space group | I222 | P21 |
| Unit cell (Å, deg) | a = 68.74, b = 173.96, c = 178.07 | a = 91.0, b = 94.0, c = 98.1 |
| α = 90.0°, β = 90.0°, γ = 90.0° | α = 90.0°, β = 94.0°, γ = 90.0° | |
| Resolution range (Å) | 40–2.00 | 50–2.40 |
| Highest shell (Å) | 2.0-2.05 | 2.44-2.40 |
| Unique reflections | 72,634 (5,414) | 64,589 (3,082) |
| I/σI | 26.4 (4.4) | 16.2 (1.7) |
| Rsym(%)a | 6.8 (34.2) | 9.4 (54.3) |
| Completeness (%) | 95.4 (97.4) | 99.7 (96.0) |
| Refined model | ||
| Resolution range (Å) | 20–2.0 | 50–2.4 |
| No. reflections | 68,987 | 64,589 |
| Rfactor/Rfree (%)b | 18/22 | 20/27 |
| Mean B-values (Å2) | 31.24 | 35.24 |
| r.m.s.d. | ||
| Bond lengths (Å) | 0.020 | 0.020 |
| Bond angles (deg) | 1.77 | 1.847 |
a Rsym = ΣhΣi I(hkl) − 〈I(hkl)〉/ΣhΣiI(hkl).
b Rwork = Σ‖Fobs| − |Fcalc‖/Σ|Fobs|. Rfree is the Rwork value for 5% of the reflections excluded from the refinement. Data for the highest resolution shell are given in parentheses.