4G44
Structure of P450 CYP121 in complex with lead compound MB286, 3-((1H-1,2,4-triazol-1-yl)methyl)aniline
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-02-02 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 77.640, 77.640, 264.100 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.110 - 1.240 |
| R-factor | 0.16152 |
| Rwork | 0.161 |
| R-free | 0.17872 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1n40 |
| RMSD bond length | 0.033 |
| RMSD bond angle | 3.139 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 47.110 |
| High resolution limit [Å] | 1.240 |
| Number of reflections | 121874 |
| Completeness [%] | 96.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
