7NQO
Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21
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 | P 65 2 2 |
Unit cell lengths | 77.924, 77.924, 264.042 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 65.380 - 1.600 |
R-factor | 0.1681 |
Rwork | 0.167 |
R-free | 0.20300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1n40 |
Data reduction software | xia2 |
Data scaling software | DIALS |
Phasing software | PHASER |
Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 65.382 | 1.660 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.170 | 0.725 |
Rmeas | 0.175 | 0.747 |
Rpim | 0.041 | 0.174 |
Number of reflections | 63724 | 6252 |
<I/σ(I)> | 7.3 | 0.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 18.5 | 18 |
CC(1/2) | 0.997 | 0.913 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 3.5 M Ammonium sulphate, 1 M MES |