6BDH
Crystal structure of human CYP3A4 bound to an inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 103 |
Detector technology | PIXEL |
Collection date | 2016-11-16 |
Detector | DECTRIS PILATUS3 X 1M |
Wavelength(s) | 0.89 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 76.370, 99.880, 125.930 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.185 - 2.250 |
R-factor | 0.2103 |
Rwork | 0.206 |
R-free | 0.27980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.009 |
RMSD bond angle | 1.096 |
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] | 78.250 | 2.370 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.065 | 2.814 |
Rpim | 0.035 | 1.540 |
Number of reflections | 22571 | 3275 |
<I/σ(I)> | 7.6 | 0.4 |
Completeness [%] | 97.5 | 98.1 |
Redundancy | 4 | 4 |
CC(1/2) | 0.997 | 0.488 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 7 | 293 | PEG 3350, malonate |