8SPD
Cytochrome P450 (CYP) 3A4 crystallized with clotrimazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-1 |
| Synchrotron site | SSRL |
| Beamline | BL12-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-11-07 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 77.178, 101.792, 125.691 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.550 - 2.900 |
| R-factor | 0.224 |
| Rwork | 0.222 |
| R-free | 0.26940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.526 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.550 | 3.080 |
| High resolution limit [Å] | 2.900 | 3.000 |
| Number of reflections | 21098 | 1804 |
| <I/σ(I)> | 13.5 | 0.9 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 11.1 | 13.8 |
| CC(1/2) | 0.999 | 0.343 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 296 | PEF 3350, HEPES, lithium sulfate, sodium chloride |
