7ZT0
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 | P 21 21 21 |
Unit cell lengths | 67.808, 90.096, 152.873 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 76.440 - 1.990 |
R-factor | 0.2062 |
Rwork | 0.205 |
R-free | 0.23650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xn8 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.632 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 90.100 | 2.040 |
High resolution limit [Å] | 1.990 | 1.990 |
Rmerge | 0.071 | 1.474 |
Rpim | 0.030 | 0.603 |
Number of reflections | 65089 | 4531 |
<I/σ(I)> | 11.4 | 1.1 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.6 | 6.8 |
CC(1/2) | 0.998 | 0.627 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.2 | 277.15 | 0.1M MES pH 6.2, 1.9M ammonium sulphate |