7NQM
Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 10
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 | 76.626, 76.626, 261.788 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 66.360 - 1.600 |
R-factor | 0.1648 |
Rwork | 0.164 |
R-free | 0.18850 |
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] | 66.361 | 1.660 |
High resolution limit [Å] | 1.598 | 1.598 |
Rmerge | 0.092 | 0.832 |
Rmeas | 0.094 | 0.854 |
Rpim | 0.022 | 0.194 |
Number of reflections | 60608 | 5826 |
<I/σ(I)> | 15.3 | 1.2 |
Completeness [%] | 98.8 | 97.8 |
Redundancy | 18.9 | 18.9 |
CC(1/2) | 0.999 | 0.918 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 3.5 M Ammonium Sulphate, 1 M MES |