7ZLZ
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 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-08-04 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 137.435, 68.998, 144.653 |
| Unit cell angles | 90.00, 94.57, 90.00 |
Refinement procedure
| Resolution | 72.100 - 1.890 |
| R-factor | 0.1939 |
| Rwork | 0.193 |
| R-free | 0.21620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xn8 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.764 |
| 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] | 72.100 | 1.920 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.043 | 1.002 |
| Rpim | 0.035 | 0.634 |
| Number of reflections | 108204 | 5366 |
| <I/σ(I)> | 12.6 | 1.1 |
| Completeness [%] | 100.0 | 99.8 |
| Redundancy | 3.4 | 3.4 |
| CC(1/2) | 0.997 | 0.521 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.2 | 277.15 | 0.1M MES pH 6.2, 1.9M Ammonium sulphate |
