7UFC
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] | 100 |
Detector technology | PIXEL |
Collection date | 2017-06-17 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.98 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.609, 103.000, 128.410 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.594 - 2.350 |
R-factor | 0.2102 |
Rwork | 0.208 |
R-free | 0.25440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.003 |
RMSD bond angle | 0.535 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.350 | 2.460 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.066 | 2.695 |
Rpim | 0.036 | 1.362 |
Number of reflections | 20611 | 3070 |
<I/σ(I)> | 9.2 | 1.1 |
Completeness [%] | 95.3 | 98 |
Redundancy | 4.2 | |
CC(1/2) | 0.994 | 0.480 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 298 | PEG 3350, sodium malate pH 7.0 |