8EWP
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 | 2021-11-22 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.98 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.450, 100.340, 130.940 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.170 - 2.400 |
R-factor | 0.223 |
Rwork | 0.222 |
R-free | 0.24810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.004 |
RMSD bond angle | 0.884 |
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] | 79.640 | 2.530 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.102 | 1.537 |
Rpim | 0.047 | 0.677 |
Number of reflections | 20280 | 2918 |
<I/σ(I)> | 8.5 | 1.2 |
Completeness [%] | 98.7 | 98.9 |
Redundancy | 5.7 | |
CC(1/2) | 0.997 | 0.434 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | PEG 3350, HEPES, mixture of di, tr-, tetra- and pentaethylene glycols |