5WBG
Crystal Structure of human Cytochrome P450 2B6 (Y226H/K262R) in complex with an analog of a drug Efavirenz
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 | 2017-01-08 |
| Detector | MARMOSAIC 325 mm CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 103.293, 197.786, 119.222 |
| Unit cell angles | 90.00, 98.51, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.990 |
| R-factor | 0.229 |
| Rwork | 0.227 |
| R-free | 0.26200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i91 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.659 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.070 |
| High resolution limit [Å] | 2.990 | 2.990 |
| Rmerge | 0.188 | 0.100 |
| Number of reflections | 89926 | |
| <I/σ(I)> | 6.4 | 1.6 |
| Completeness [%] | 98.9 | 96.7 |
| Redundancy | 3.3 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 291 | 0.8M Sodium Formate 0.1 M Tris pH 7.5 8% w/v PEG 20000 8% v/v PEG 550 MME |
