4RQL
Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with a monoterpene - sabinene
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 | 2013-08-02 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 32 |
| Unit cell lengths | 78.330, 78.330, 202.991 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.859 - 2.105 |
| R-factor | 0.21332 |
| Rwork | 0.211 |
| R-free | 0.25771 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.991 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.859 | 2.150 |
| High resolution limit [Å] | 2.105 | 2.105 |
| Rmerge | 0.160 | 0.520 |
| Number of reflections | 80742 | |
| <I/σ(I)> | 7.2 | 2.2 |
| Completeness [%] | 95.9 | 93.6 |
| Redundancy | 3.58 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 0.1 M HEPES, 25% w/v PEG3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
