6GEO
Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with Triazole Pyrazole inhibitor 10j
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 | 2018-02-24 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.98 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 77.807, 77.807, 264.053 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.160 - 1.500 |
R-factor | 0.1641 |
Rwork | 0.163 |
R-free | 0.18340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1n4g |
RMSD bond length | 0.014 |
RMSD bond angle | 1.351 |
Data reduction software | DIALS |
Data scaling software | DIALS |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.160 | 1.554 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.074 | 0.317 |
Rmeas | 0.076 | |
Rpim | 0.018 | 0.088 |
Number of reflections | 76715 | 7491 |
<I/σ(I)> | 22 | 5.45 |
Completeness [%] | 98.6 | 99.59 |
Redundancy | 18 | 13.8 |
CC(1/2) | 0.999 | 0.972 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 800 nL drops with protein to mother liquor at a ratio of 1 to 1, by vapour diffusion in 1.5 2.1 M ammonium sulfate and 0.1 M sodium MES, or Cacodylate from pH 5.5 to 6.15 |