8EWE
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 | 2021-10-30 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 0.98 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 76.909, 102.239, 127.989 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.941 - 2.300 |
| R-factor | 0.2125 |
| Rwork | 0.210 |
| R-free | 0.25990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vcc |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.664 |
| 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] | 79.880 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.075 | 1.913 |
| Rpim | 0.028 | 0.701 |
| Number of reflections | 22731 | 3256 |
| <I/σ(I)> | 12 | 1.2 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 8.2 | |
| CC(1/2) | 0.999 | 0.344 |
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 glycols |
