7KSA
Crystal structure of human CYP3A4 with the caged inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 77 |
Detector technology | PIXEL |
Collection date | 2018-06-27 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.98 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 74.570, 95.000, 121.690 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.500 - 2.500 |
R-factor | 0.2302 |
Rwork | 0.228 |
R-free | 0.26590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.009 |
RMSD bond angle | 0.956 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 74.880 | 2.640 |
High resolution limit [Å] | 2.500 | 2.500 |
Number of reflections | 15117 | 296 |
<I/σ(I)> | 10.4 | 1.1 |
Completeness [%] | 99.0 | |
Redundancy | 4.9 | |
CC(1/2) | 0.999 | 0.302 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 7 | 298 | PEG 3350, sodium malate |