7R1I
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 | 2019-05-12 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9159 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 137.943, 69.466, 144.901 |
| Unit cell angles | 90.00, 94.14, 90.00 |
Refinement procedure
| Resolution | 144.520 - 2.240 |
| R-factor | 0.2041 |
| Rwork | 0.202 |
| R-free | 0.23950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xn8 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.611 |
| 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] | 144.520 | 2.290 |
| High resolution limit [Å] | 2.240 | 2.240 |
| Rmerge | 0.079 | 0.597 |
| Rmeas | 0.094 | 0.709 |
| Rpim | 0.051 | 0.379 |
| Number of reflections | 66030 | 4386 |
| <I/σ(I)> | 8.5 | 1.7 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 3.4 | |
| CC(1/2) | 0.997 | 0.717 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 0.1 MES pH 5.5-6.7, 1.7M Ammonium |
