8SO1
Human CYP3A4 bound to three caffeine molecules
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 | 2018-04-27 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.9789 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.809, 100.860, 131.039 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.960 - 2.050 |
R-factor | 0.2069 |
Rwork | 0.205 |
R-free | 0.23840 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.958 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 79.930 | 2.160 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.060 | 1.690 |
Rpim | 0.030 | 0.841 |
Number of reflections | 32412 | 4693 |
<I/σ(I)> | 8.3 | 1 |
Completeness [%] | 99.2 | |
Redundancy | 4.8 | |
CC(1/2) | 0.997 | 0.451 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | Polyethylene glycol 3350, taximate |