Table 1. Data collection and refinement statistics for Mtb BfrB crystals.
| Diffraction data | |
| Space group | C121 |
| Unit-cell parameters | a = 226.1 Å, b = 226.2 Å, c = 113.7 Å, β = 94.4° |
| Temperature (K) | 120 |
| Wavelength (Å) | 1.5418 |
| Crystal-to detector distance (mm) | 180 |
| Resolution limit (Å) | 31.9–3.0 (3.1–3.0) |
| No. of observed reflections | 226119 (30062) |
| No. of Unique reflections | 92122 (13564) |
| Completeness (%) | 81.4 (82.2) |
| Average redundancy | 2.5 (2.2) |
| Mean I/( (I) | 7.8 (3.1) |
| †Rmerge (%) | 13.7 (25.8) |
| No. of molecules in ASU | 24 |
| Matthews coefficient (Å3 Da−1) | 2.9 |
| Solvent content (%) | 57 |
Values in parentheses are for the highest resolution shell.
†
Rmerge = ∑hkl∑i |Ihkl−<Ihkl>|/∑hkl∑iIhkl, where Ihkl is the intensity of an individual measurement of the reflection with Miller indices h, k and l and <Ihkl> is the mean intensity of redundant measurements of that reflection.
‡
R work = Σhkl |Fo(hkl)−Fc(hkl)|/Σhkl |Fo(hkl)|, where Fo and Fc are observed and calculated structure factors, respectively.
§
R free calculated for a randomly selected subset of reflections (10%) that were omitted during the refinement.