5UDA
Crystal structure of CYP2B6 (Y226H/K262R) in complex with a monoterpene bornane
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-04-16 |
| Detector | Marm |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 32 |
| Unit cell lengths | 77.490, 77.490, 202.150 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.430 - 1.930 |
| R-factor | 0.17522 |
| Rwork | 0.173 |
| R-free | 0.20993 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i91 |
| RMSD bond length | 0.030 |
| RMSD bond angle | 2.199 |
| 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] | 40.430 | 2.030 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.229 | |
| Number of reflections | 98894 | |
| <I/σ(I)> | 9.7 | 3.2 |
| Completeness [%] | 96.2 | 97.7 |
| Redundancy | 3.1 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 291 | 0.2 M Sodium Chloride 0.1 M HEPES 25% w/v Polyethylene glycol 3350 |
