7UFA
CYP3A4 bound to an inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-03-13 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 1.0 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 76.580, 101.730, 125.510 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.144 - 2.500 |
R-factor | 0.2487 |
Rwork | 0.247 |
R-free | 0.28350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.003 |
RMSD bond angle | 0.558 |
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] | 50.860 | 2.640 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.089 | 2.524 |
Rpim | 0.036 | 1.006 |
Number of reflections | 17305 | 2503 |
<I/σ(I)> | 9.8 | 1 |
Completeness [%] | 99.8 | 100 |
Redundancy | 7.2 | |
CC(1/2) | 0.998 | 0.403 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 298 | PEG 3350, sodium malate pH 7.0 |