7KVN
Human 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] | 77 |
Detector technology | PIXEL |
Collection date | 2020-05-19 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.987 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 153.761, 95.610, 93.020 |
Unit cell angles | 90.00, 124.21, 90.00 |
Refinement procedure
Resolution | 40.031 - 2.700 |
R-factor | 0.25 |
Rwork | 0.248 |
R-free | 0.28980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.003 |
RMSD bond angle | 0.563 |
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] | 76.930 | 2.850 |
High resolution limit [Å] | 2.700 | 2.700 |
Number of reflections | 28152 | 3757 |
<I/σ(I)> | 4 | |
Completeness [%] | 91.9 | |
Redundancy | 4.8 | |
CC(1/2) | 0.970 | 0.571 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | PEG 3350, sodium malonate |