Table 1. Data reduction and final structural refinement statistics for Mycobacterium tuberculosis CYP144A1.
| CYP144A1 (PDB 5HDI) | |
|---|---|
| Data collection | |
| X-ray Source | Diamond, IO3 |
| Wavelength, Å | 1.0 |
| Space group | P212121 |
| Cell dimensions | |
| a, b, c (Å) | 58.30, 117.78, 122.09 |
| Molecules per asymmetric unit | 2 |
| Rmerge (%) | 9.7 (80.7) |
| I/σI | 10.4 (2.3) |
| CC (1/2) | 99.9 (67.5) |
| Completeness (%) | 98.7 (97.1) |
| Redundancy | 4.4 (4.4) |
| Wilson B factor (Å2) | 15.7 |
| Refinement | |
| Resolution (Å) | 88.58-1.54 (1.58–1.54) |
| No. reflections | 116903 (8401) |
| Rwork/Rfree | 13.76/19.24 (21.4/28.3) |
| No. non-hydrogen atoms | 6850 |
| Mean B factor (Å2) | 22.5 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.019 |
| Bond angles (º) | 1.872 |
| Ramachandran plot | |
| Favourable regions (%) | 96.7 |
| Allowed regions (%) | 2.9 |
| Outliers (%) | 0.4 |
Data were collected using beamline IO3 at the Diamond synchrotron (Harwell, UK).