2HI4
Crystal Structure of Human Microsomal P450 1A2 in complex with alpha-naphthoflavone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-04-09 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97945 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 79.630, 80.820, 175.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.510 - 1.950 |
| R-factor | 0.223 |
| Rwork | 0.226 |
| R-free | 0.26700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | CYP2A6 PDB entry 1Z10 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.000 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 88.045 | 1.950 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.092 | 0.394 |
| Total number of observations | 15186 | |
| Number of reflections | 41139 | |
| <I/σ(I)> | 4 | 1.5 |
| Completeness [%] | 92.2 | 95.2 |
| Redundancy | 5 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | PEG3350, Tris, ammonium nitrate, Cymal-6 (cyclohexyl-hexyl-beta-D-maltoside), C12E8 (octaethyleneglycol mono-n-dodecyl ether) , pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
