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 |
