4I91
Crystal Structure of Cytochrome P450 2B6 (Y226H/K262R) in complex with alpha-Pinene.
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 | 2012-04-21 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 77.059, 77.059, 201.847 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.18262 |
| Rwork | 0.181 |
| R-free | 0.21001 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ibd |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.303 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.520 | 2.080 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.071 | 0.497 |
| Number of reflections | 49798 | |
| <I/σ(I)> | 9.2 | 1.5 |
| Completeness [%] | 99.6 | 97.2 |
| Redundancy | 6.9 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 0.1 M HEPES sodium pH 7.5 and 1.4 M sodium citrate tribasic dihydrate, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
