7ZIC
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 | 2019-07-07 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9159 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 136.233, 68.684, 144.472 |
| Unit cell angles | 90.00, 93.97, 90.00 |
Refinement procedure
| Resolution | 72.060 - 1.900 |
| R-factor | 0.1892 |
| Rwork | 0.188 |
| R-free | 0.22360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xn8 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.801 |
| 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] | 144.130 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.064 | 0.898 |
| Rpim | 0.041 | 0.731 |
| Number of reflections | 104289 | 5050 |
| <I/σ(I)> | 9.2 | 1.2 |
| Completeness [%] | 99.4 | 99 |
| Redundancy | 3.3 | 3.2 |
| CC(1/2) | 0.996 | 0.518 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 277.15 | 0.1M Mes pH 6.2, 1.9M Ammonium sulphate |
