7NQN
Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 14
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 | 2018-10-13 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 78.059, 78.059, 263.639 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 67.600 - 1.600 |
| R-factor | 0.1785 |
| Rwork | 0.177 |
| R-free | 0.20800 |
| 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] | 67.601 | 1.660 |
| High resolution limit [Å] | 1.599 | 1.600 |
| Rmerge | 0.076 | 0.981 |
| Rmeas | 0.078 | 1.009 |
| Rpim | 0.018 | 0.232 |
| Number of reflections | 63141 | 6117 |
| <I/σ(I)> | 15.5 | 0.7 |
| Completeness [%] | 98.8 | 97.8 |
| Redundancy | 18.6 | 18.4 |
| CC(1/2) | 0.970 | 0.890 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 3.5 M Ammonium sulphate, 1 M MES |
