7ZLT
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 | 2019-07-07 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9159 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 135.973, 68.440, 144.458 |
Unit cell angles | 90.00, 93.83, 90.00 |
Refinement procedure
Resolution | 61.110 - 1.900 |
R-factor | 0.1853 |
Rwork | 0.184 |
R-free | 0.21960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xn8 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.851 |
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] | 67.830 | 1.930 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.070 | 0.911 |
Rpim | 0.045 | 0.606 |
Number of reflections | 104257 | 4874 |
<I/σ(I)> | 7.7 | 1.2 |
Completeness [%] | 99.6 | 95.03 |
Redundancy | 3.3 | 3.2 |
CC(1/2) | 0.996 | 0.523 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 277.15 | 0.1M MES pH 6.2, 1.9M Ammonium Sulphate |