7ZSU
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 | 137.195, 68.896, 144.104 |
Unit cell angles | 90.00, 93.96, 90.00 |
Refinement procedure
Resolution | 60.200 - 2.200 |
R-factor | 0.2104 |
Rwork | 0.209 |
R-free | 0.23340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xn8 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.581 |
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] | 63.510 | 2.250 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.072 | 0.480 |
Rpim | 0.046 | 0.314 |
Number of reflections | 68265 | 4587 |
<I/σ(I)> | 9.1 | 2.6 |
Completeness [%] | 99.8 | 99.5 |
Redundancy | 3.4 | |
CC(1/2) | 0.996 | 0.662 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 277.15 | 1.9 M Ammonium sulphate, 0.1 M MES, pH 6.2 |