3QOA
Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-Benzylpyridine.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-12-11 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 76.760, 76.760, 201.341 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.340 - 2.100 |
| R-factor | 0.19987 |
| Rwork | 0.197 |
| R-free | 0.24992 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3me6 |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.870 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | BALBES |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.340 | 2.154 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.124 | 0.430 |
| Number of reflections | 37630 | |
| <I/σ(I)> | 4.3 | 1.7 |
| Completeness [%] | 91.7 | 92.4 |
| Redundancy | 4 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 0.2 M Ammonium acetate, 0.1 M HEPES, 25% PEG 3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
