7ZQR
Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-12-11 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9159 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 136.782, 69.109, 144.785 |
| Unit cell angles | 90.00, 94.01, 90.00 |
Refinement procedure
| Resolution | 68.220 - 1.790 |
| R-factor | 0.1813 |
| Rwork | 0.180 |
| R-free | 0.20830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xn8 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.903 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 68.220 | 1.820 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.056 | 0.675 |
| Rmeas | 0.067 | 0.816 |
| Rpim | 0.036 | 0.454 |
| Number of reflections | 126949 | 6281 |
| <I/σ(I)> | 8.9 | 1.4 |
| Completeness [%] | 99.9 | |
| Redundancy | 3.3 | |
| CC(1/2) | 0.997 | 0.513 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 277.15 | 1.9 M Ammonium sulphate, 0.1 M MES, pH 6.2 |
