6DAJ
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 | 2018-02-17 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.98 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 76.639, 101.810, 125.760 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.377 - 2.450 |
R-factor | 0.2067 |
Rwork | 0.203 |
R-free | 0.28740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.009 |
RMSD bond angle | 1.117 |
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] | 79.130 | 2.580 |
High resolution limit [Å] | 2.450 | 2.450 |
Rmerge | 0.063 | 1.546 |
Rpim | 0.036 | 0.870 |
Number of reflections | 17776 | 2459 |
<I/σ(I)> | 9.4 | 0.8 |
Completeness [%] | 96.7 | 93.4 |
Redundancy | 4.1 | 3.8 |
CC(1/2) | 0.997 | 0.375 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 7 | 293 | PEG 3350, malonate |