7YXF
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 | 136.445, 69.383, 144.353 |
Unit cell angles | 90.00, 94.29, 90.00 |
Refinement procedure
Resolution | 143.950 - 1.850 |
R-factor | 0.1781 |
Rwork | 0.176 |
R-free | 0.22070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xn8 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.073 |
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] | 143.950 | 1.880 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.063 | 0.930 |
Rmeas | 0.076 | 1.129 |
Rpim | 0.041 | 0.633 |
Number of reflections | 114696 | 5642 |
<I/σ(I)> | 9.4 | 1.1 |
Completeness [%] | 99.8 | 99.6 |
Redundancy | 3.3 | 3 |
CC(1/2) | 0.996 | 0.503 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277.15 | 0.1M MES pH 6.5, 1.7M Ammonium sulphate |