6BDK
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 | 2017-04-14 |
Detector | DECTRIS PILATUS3 X 1M |
Wavelength(s) | 0.98 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.479, 102.390, 127.760 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.195 - 2.670 |
R-factor | 0.2088 |
Rwork | 0.205 |
R-free | 0.27240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.010 |
RMSD bond angle | 1.138 |
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] | 79.900 | 2.810 |
High resolution limit [Å] | 2.670 | 2.670 |
Rmerge | 0.069 | 1.522 |
Rpim | 0.039 | 0.914 |
Number of reflections | 14250 | 1999 |
<I/σ(I)> | 8 | 0.8 |
Completeness [%] | 96.9 | 95.5 |
Redundancy | 3.8 | 3.5 |
CC(1/2) | 0.998 | 0.355 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 6.5 | 293 | PEG 3350, malonate |