7UAY
Crystal structure of human CYP3A4 with the caged 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 | 2020-09-27 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.98 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 76.940, 99.530, 135.680 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.765 - 2.780 |
R-factor | 0.2588 |
Rwork | 0.258 |
R-free | 0.28030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7ksa |
RMSD bond length | 0.004 |
RMSD bond angle | 1.488 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.250 | 2.930 |
High resolution limit [Å] | 2.780 | 2.780 |
Rmerge | 0.101 | 1.988 |
Rpim | 0.038 | 0.744 |
Number of reflections | 13434 | 1915 |
<I/σ(I)> | 9.6 | |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 7.9 | 8.2 |
CC(1/2) | 0.998 | 0.378 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | PEG 3350, sodium malonate pH 7.0 |