7R3U
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 | 137.401, 68.704, 144.151 |
| Unit cell angles | 90.00, 93.89, 90.00 |
Refinement procedure
| Resolution | 71.910 - 1.860 |
| R-factor | 0.1947 |
| Rwork | 0.193 |
| R-free | 0.22250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xn8 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.679 |
| 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] | 71.910 | 1.890 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Rmerge | 0.051 | 0.901 |
| Rmeas | 1.068 | |
| Rpim | 0.033 | 0.568 |
| Number of reflections | 112646 | 5512 |
| <I/σ(I)> | 10.5 | 1.3 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 3.4 | 3.5 |
| CC(1/2) | 0.998 | 0.545 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 0.1M MES pH6.5-6.7, 1.7M Ammonium sulphate. |
