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 |