6DAG
Human CYP3A4 bound to an inhibitor
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 | 2017-11-19 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.98 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 76.789, 102.350, 125.560 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.175 - 2.800 |
R-factor | 0.2128 |
Rwork | 0.208 |
R-free | 0.29190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.011 |
RMSD bond angle | 1.318 |
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] | 79.330 | 2.950 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.102 | 2.668 |
Rpim | 0.060 | 1.698 |
Number of reflections | 11551 | 1645 |
<I/σ(I)> | 4.6 | 0.3 |
Completeness [%] | 93.1 | 93.2 |
Redundancy | 3.3 | 3 |
CC(1/2) | 0.992 | 0.317 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 293 | PEG 3350, sodium malonate |