4RUI
Crystal structure of a cytochrome P450 2A6 in complex with a monoterpene - sabinene.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-10-28 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 1 |
| Unit cell lengths | 62.740, 132.970, 133.030 |
| Unit cell angles | 62.40, 99.06, 80.93 |
Refinement procedure
| Resolution | 50.000 - 2.610 |
| R-factor | 0.19976 |
| Rwork | 0.197 |
| R-free | 0.26071 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.610 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 113.760 | 2.670 |
| High resolution limit [Å] | 2.610 | 2.610 |
| Rmerge | 0.110 | 0.300 |
| Number of reflections | 110464 | |
| <I/σ(I)> | 4.7 | 1.2 |
| Completeness [%] | 90.2 | 65.7 |
| Redundancy | 3.53 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | 0.3 M sodium acetate, 0.1 M sodium cacodylate, and 25% w/v PEG 2K MME, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
