4D6Z
Cytochrome P450 3A4 bound to imidazole and an inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 113 |
Detector technology | CCD |
Collection date | 2014-01-11 |
Detector | ADSC CCD |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.050, 99.400, 133.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.492 - 1.930 |
R-factor | 0.1823 |
Rwork | 0.180 |
R-free | 0.22710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4i3q |
RMSD bond length | 0.008 |
RMSD bond angle | 1.255 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.000 | 1.980 |
High resolution limit [Å] | 1.930 | 1.930 |
Rmerge | 0.060 | 0.530 |
Number of reflections | 38419 | |
<I/σ(I)> | 11 | 2.2 |
Completeness [%] | 99.2 | 100 |
Redundancy | 4.9 | 5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7 | CONDITION A3 FROM THE MORPHEUS CRYSTALLIZATION KIT (MOLECULAR DIMENSIONS), pH 7 |