2FDV
Microsomal P450 2A6 with the inhibitor N-Methyl(5-(pyridin-3-yl)furan-2-yl)methanamine bound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-03-05 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 69.927, 157.430, 103.897 |
| Unit cell angles | 90.00, 92.21, 90.00 |
Refinement procedure
| Resolution | 33.800 - 1.650 |
| R-factor | 0.188 |
| Rwork | 0.188 |
| R-free | 0.22000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1z10 |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.950 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.800 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 278644 | |
| <I/σ(I)> | 1.5 | |
| Completeness [%] | 94.7 | 70.1 |
| Redundancy | 3.5 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | Polyethylene Glycol2000, Monomethyl Ether, TRIS, AMMONIUM SULFATE, ANAPOE-X-405 , pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
