3QU8
Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-(4-Nitrobenzyl)pyridine.
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 |
| Spacegroup name | P 32 |
| Unit cell lengths | 101.880, 101.880, 299.509 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.510 - 2.800 |
| R-factor | 0.22 |
| Rwork | 0.218 |
| R-free | 0.25900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ibd |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.719 |
| 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] | 84.600 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.063 | 0.368 |
| Number of reflections | 76085 | |
| <I/σ(I)> | 9.6 | 2.1 |
| Completeness [%] | 88.9 | 78.6 |
| Redundancy | 2.6 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 291 | 0.15 M DL-Malic Acid, 20 % w/v PEG 3350, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
