5UFG
Crystal Structure of CYP2B6 (Y226H/K262R/I114V) in complex with myrtenyl bromide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-12-06 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1.18076 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 77.120, 77.120, 202.201 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.400 - 1.760 |
| R-factor | 0.17652 |
| Rwork | 0.175 |
| R-free | 0.20394 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i91 |
| RMSD bond length | 0.030 |
| RMSD bond angle | 2.260 |
| 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] | 40.400 | 1.860 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.121 | 0.720 |
| Number of reflections | 69628 | |
| <I/σ(I)> | 8.3 | 2.3 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 6.5 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 0.1 M HEPES pH 7.5 20%w/v Polyethylene glycol 10K |
