6UNG
Human CYP3A4 bound to an inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 77 |
| Detector technology | PIXEL |
| Collection date | 2017-05-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 77.098, 101.440, 127.189 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.931 - 2.300 |
| R-factor | 0.2146 |
| Rwork | 0.211 |
| R-free | 0.27670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vcc |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.921 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 79.310 | 79.310 | 2.420 |
| High resolution limit [Å] | 2.300 | 7.270 | 2.300 |
| Rmerge | 0.055 | 0.025 | 1.666 |
| Rmeas | 0.061 | 0.028 | 1.862 |
| Rpim | 0.026 | 0.012 | 0.816 |
| Total number of observations | 121867 | 4008 | 16045 |
| Number of reflections | 22415 | 791 | 3236 |
| <I/σ(I)> | 9.9 | 28.1 | 0.9 |
| Completeness [%] | 99.5 | 99.5 | 99.3 |
| Redundancy | 5.4 | 5.1 | 5 |
| CC(1/2) | 0.999 | 0.999 | 0.375 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 298 | PEG 3350, sodium malonate |
