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 |