1Z11
Crystal Structure of Human Microsomal P450 2A6 with Methoxsalen Bound
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 | 2004-04-04 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.03, 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 70.660, 159.030, 103.880 |
| Unit cell angles | 90.00, 92.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.050 |
| R-factor | 0.2211 |
| Rwork | 0.219 |
| R-free | 0.26090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Coumarin complex of CYP2A6 pdb entry 1Z10 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.480 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.120 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.046 | 0.243 |
| Number of reflections | 140326 | |
| <I/σ(I)> | 30 | 2.6 |
| Completeness [%] | 98.0 | 88.9 |
| Redundancy | 2.5 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | PEG3350, Tris, ammonium sulfate, Anapoe-X-405, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
