7YXF
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 | 136.445, 69.383, 144.353 |
| Unit cell angles | 90.00, 94.29, 90.00 |
Refinement procedure
| Resolution | 143.950 - 1.850 |
| R-factor | 0.1781 |
| Rwork | 0.176 |
| R-free | 0.22070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xn8 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.073 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 143.950 | 1.880 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.063 | 0.930 |
| Rmeas | 0.076 | 1.129 |
| Rpim | 0.041 | 0.633 |
| Number of reflections | 114696 | 5642 |
| <I/σ(I)> | 9.4 | 1.1 |
| Completeness [%] | 99.8 | 99.6 |
| Redundancy | 3.3 | 3 |
| CC(1/2) | 0.996 | 0.503 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277.15 | 0.1M MES pH 6.5, 1.7M Ammonium sulphate |
