3G93
Single ligand occupancy crystal structure of cytochrome P450 2B4 in complex with the inhibitor 1-biphenyl-4-methyl-1H-imidazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-13 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.910, 151.815, 181.583 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.747 - 3.200 |
| R-factor | 0.239 |
| Rwork | 0.237 |
| R-free | 0.27000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | A chain from PDB ID 3G5N |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.467 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASES |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.747 | 3.280 |
| High resolution limit [Å] | 3.200 | 3.200 |
| Rmerge | 0.144 | 0.506 |
| Number of reflections | 73790 | |
| <I/σ(I)> | 4.432 | 1.4 |
| Completeness [%] | 99.0 | 99.5 |
| Redundancy | 4.1 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 0.1M HEPES, 8% 2-methyl-2,4-pentadediol, 13% PEG 6000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
