8EWD
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 | 2021-06-28 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 73.719, 94.903, 120.319 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.450 - 2.200 |
| R-factor | 0.2524 |
| Rwork | 0.251 |
| R-free | 0.27580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vcc |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.983 |
| 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] | 47.450 | 2.320 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.055 | 2.090 |
| Rpim | 0.016 | 0.605 |
| Number of reflections | 21838 | 3181 |
| <I/σ(I)> | 16.3 | 1.4 |
| Completeness [%] | 100.0 | |
| Redundancy | 13 | 12.8 |
| CC(1/2) | 1.000 | 0.615 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | PEG 3350, HEPES, mixture of di-, tri- tetra- and pentaethylene glycol |
