7UFD
Human CYP3A4 bound to an inhibitor
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 | 2021-06-01 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.9800 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.700, 102.719, 129.690 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.359 - 2.900 |
R-factor | 0.2089 |
Rwork | 0.207 |
R-free | 0.27820 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.003 |
RMSD bond angle | 0.489 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1-2575_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.520 | 3.060 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.174 | 1.203 |
Rpim | 0.089 | 0.570 |
Number of reflections | 11818 | 1714 |
<I/σ(I)> | 6.3 | 2.5 |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 4.9 | 5.2 |
CC(1/2) | 0.972 | 0.354 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 298 | PEG 3350, sodium succinate pH 7.0 |