4EJJ
Human Cytochrome P450 2A6 in complex with nicotine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-01-29 |
Detector | MARMOSAIC 325 mm CCD |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 71.214, 194.038, 90.266 |
Unit cell angles | 90.00, 102.70, 90.00 |
Refinement procedure
Resolution | 97.020 - 2.300 |
R-factor | 0.206 |
Rwork | 0.203 |
R-free | 0.26400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | CYP2A6 PDB ENTRY 2FDV |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER (MR) |
Refinement software | REFMAC (6.1.13) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 97.020 | 2.360 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.080 | 0.712 |
Number of reflections | 105683 | |
<I/σ(I)> | 11.9 | 1.9 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 3.9 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | 298 | 30% PEG 3350, 0.175 M Tris, and 0.2 M ammonium sulfate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |