6UNK
Human CYP3A4 bound to an inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 77 |
| Detector technology | PIXEL |
| Collection date | 2017-06-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 78.269, 102.270, 128.670 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.620 - 2.750 |
| R-factor | 0.2245 |
| Rwork | 0.221 |
| R-free | 0.28440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vcc |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.802 |
| 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] | 80.060 | 80.060 | 2.900 |
| High resolution limit [Å] | 2.750 | 8.700 | 2.750 |
| Rmerge | 0.063 | 0.051 | 1.674 |
| Rmeas | 0.076 | 0.062 | 1.997 |
| Rpim | 0.040 | 0.034 | 1.064 |
| Total number of observations | 41156 | 1330 | 6082 |
| Number of reflections | 12761 | 420 | 1884 |
| <I/σ(I)> | 6.6 | 18.3 | 0.2 |
| Completeness [%] | 93.3 | 86.7 | 96.3 |
| Redundancy | 3.2 | 3.2 | 3.2 |
| CC(1/2) | 0.995 | 0.991 | 0.597 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 298 | PEG 3350, sodium malonate |
