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 |