7LXL
Crystal structure of human CYP3A4 bound to the testosterone dimer
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 103 |
Detector technology | PIXEL |
Collection date | 2017-03-17 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.979 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.869, 101.670, 127.700 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.383 - 2.750 |
R-factor | 0.2467 |
Rwork | 0.244 |
R-free | 0.28750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.002 |
RMSD bond angle | 0.542 |
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] | 79.540 | 2.900 |
High resolution limit [Å] | 2.750 | 2.750 |
Rmerge | 1.839 | |
Rpim | 0.835 | |
Number of reflections | 13107 | 1895 |
<I/σ(I)> | 6.9 | 1 |
Completeness [%] | 97.3 | 98.2 |
Redundancy | 6 | 5.7 |
CC(1/2) | 0.994 | 0.390 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | PEG 3350, sodium malonate |