4RRT
Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with (+)-3-carene
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 | 2013-08-03 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 32 |
| Unit cell lengths | 78.070, 78.070, 203.081 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 67.690 - 2.200 |
| R-factor | 0.17289 |
| Rwork | 0.170 |
| R-free | 0.22197 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.927 |
| 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] | 67.690 | 2.260 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.062 | 0.210 |
| Number of reflections | 67137 | |
| <I/σ(I)> | 11.6 | 4.5 |
| Completeness [%] | 95.9 | 95.9 |
| Redundancy | 3.3 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 0.2 M lithium sulfate monohydrate, 0.1 M HEPES, pH 7.5, 25% w/v PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
