6DAL
Human CYP3A4 bound to an inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 103 |
Detector technology | PIXEL |
Collection date | 2017-05-27 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 1.0 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 76.558, 101.620, 127.130 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.689 - 2.650 |
R-factor | 0.2038 |
Rwork | 0.200 |
R-free | 0.26760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.011 |
RMSD bond angle | 1.292 |
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] | 78.500 | 2.790 |
High resolution limit [Å] | 2.650 | 2.650 |
Rmerge | 0.140 | 2.087 |
Rpim | 0.070 | 1.056 |
Number of reflections | 14569 | 2065 |
<I/σ(I)> | 5.9 | 0.8 |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 4.8 | 4.7 |
CC(1/2) | 0.974 | 0.306 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 7 | 293 | PEG 3350, malonate |