7QWN
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 | 2019-07-08 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9159 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 137.052, 69.203, 144.540 |
Unit cell angles | 90.00, 94.39, 90.00 |
Refinement procedure
Resolution | 68.330 - 1.930 |
R-factor | 0.1825 |
Rwork | 0.180 |
R-free | 0.21920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xn8 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.742 |
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] | 68.330 | 1.960 |
High resolution limit [Å] | 1.930 | 1.930 |
Rmerge | 0.087 | 0.903 |
Rmeas | 0.103 | 1.088 |
Rpim | 0.056 | 0.602 |
Number of reflections | 101498 | 5012 |
<I/σ(I)> | 5.9 | 1.1 |
Completeness [%] | 99.9 | 100 |
Redundancy | 3.3 | 3.1 |
CC(1/2) | 0.995 | 0.505 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 1.9 M Ammonium sulphate, 0.1 M MES, pH 6.2 |