4EJI
Human Cytochrome P450 2A13 in complex with two molecules of 4-(methylnitrosamino)-1-(3-puridyl)-1-butanone
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 | 2012-01-27 |
| Detector | MARMOSAIC 325 mm CCD |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 122.807, 122.807, 194.213 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.900 - 2.100 |
| R-factor | 0.203 |
| Rwork | 0.201 |
| R-free | 0.23600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2p85 |
| 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] | 97.110 | 2.150 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.101 | |
| Number of reflections | 43580 | |
| <I/σ(I)> | 18.3 | 2.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 14.7 | 14.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.8 | 298 | 4.0 M sodium formate, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
