7UFE
Human 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] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-06-01 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 153.617, 96.749, 93.869 |
| Unit cell angles | 90.00, 124.21, 90.00 |
Refinement procedure
| Resolution | 48.375 - 2.400 |
| R-factor | 0.2226 |
| Rwork | 0.221 |
| R-free | 0.25340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7kvh molecule A |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.503 |
| 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] | 77.630 | 2.530 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.063 | 1.257 |
| Rpim | 0.039 | 0.777 |
| Number of reflections | 43861 | 6382 |
| <I/σ(I)> | 8.3 | 1.1 |
| Completeness [%] | 98.7 | 98.9 |
| Redundancy | 3.4 | |
| CC(1/2) | 0.998 | 0.506 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 298 | PEG 3350, tacsimate pH 6.5 |
