8EWS
Crystal structure of 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 | 2022-09-10 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 78.386, 100.319, 129.407 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 79.290 - 2.150 |
| R-factor | 0.2398 |
| Rwork | 0.238 |
| R-free | 0.27470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vcc |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.662 |
| 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] | 79.290 | 2.270 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.145 | 3.182 |
| Rpim | 0.043 | 0.918 |
| Number of reflections | 28113 | 4063 |
| <I/σ(I)> | 7.5 | 1 |
| Completeness [%] | 99.9 | |
| Redundancy | 12.4 | |
| CC(1/2) | 0.997 | 0.570 |
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 |
