7ZQR
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 | 136.782, 69.109, 144.785 |
Unit cell angles | 90.00, 94.01, 90.00 |
Refinement procedure
Resolution | 68.220 - 1.790 |
R-factor | 0.1813 |
Rwork | 0.180 |
R-free | 0.20830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xn8 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.903 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 68.220 | 1.820 |
High resolution limit [Å] | 1.790 | 1.790 |
Rmerge | 0.056 | 0.675 |
Rmeas | 0.067 | 0.816 |
Rpim | 0.036 | 0.454 |
Number of reflections | 126949 | 6281 |
<I/σ(I)> | 8.9 | 1.4 |
Completeness [%] | 99.9 | |
Redundancy | 3.3 | |
CC(1/2) | 0.997 | 0.513 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 277.15 | 1.9 M Ammonium sulphate, 0.1 M MES, pH 6.2 |