7ZLZ
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 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-08-04 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9795 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 137.435, 68.998, 144.653 |
Unit cell angles | 90.00, 94.57, 90.00 |
Refinement procedure
Resolution | 72.100 - 1.890 |
R-factor | 0.1939 |
Rwork | 0.193 |
R-free | 0.21620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xn8 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.764 |
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] | 72.100 | 1.920 |
High resolution limit [Å] | 1.890 | 1.890 |
Rmerge | 0.043 | 1.002 |
Rpim | 0.035 | 0.634 |
Number of reflections | 108204 | 5366 |
<I/σ(I)> | 12.6 | 1.1 |
Completeness [%] | 100.0 | 99.8 |
Redundancy | 3.4 | 3.4 |
CC(1/2) | 0.997 | 0.521 |
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 |