8SG5
Cytochrome P450 (CYP) 3A5 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 | 2020-07-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979460 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 104.131, 200.679, 110.819 |
| Unit cell angles | 90.00, 92.01, 90.00 |
Refinement procedure
| Resolution | 39.100 - 2.800 |
| R-factor | 0.205 |
| Rwork | 0.203 |
| R-free | 0.24100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.588 |
| 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] | 39.100 | 2.850 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Number of reflections | 110709 | 5401 |
| <I/σ(I)> | 6.3 | |
| Completeness [%] | 99.3 | 97.6 |
| Redundancy | 3.8 | 3.6 |
| CC(1/2) | 0.968 | 0.492 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 296 | C12E9, PEG 3350, sodium malonate, lithium sulfate |
