8EWL
Crystal structure of 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 | 2021-06-01 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.98 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.079, 100.819, 129.099 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.420 - 2.350 |
R-factor | 0.2181 |
Rwork | 0.216 |
R-free | 0.26500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.011 |
RMSD bond angle | 2.352 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 79.460 | 2.480 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.076 | 1.348 |
Rpim | 0.038 | 0.652 |
Number of reflections | 21135 | 3060 |
<I/σ(I)> | 9.3 | 1.3 |
Completeness [%] | 99.3 | 99.8 |
Redundancy | 4.8 | |
CC(1/2) | 0.998 | 0.337 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | PEG 3350, HEPES, mixture of di, tr-, tetra- and pentaethylene glycols |