6UNE
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 | 2017-05-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 77.089, 101.510, 126.250 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.555 - 2.550 |
| R-factor | 0.214 |
| Rwork | 0.211 |
| R-free | 0.26360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vcc |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.754 |
| 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] | 79.110 | 79.110 | 2.690 |
| High resolution limit [Å] | 2.550 | 8.060 | 2.550 |
| Rmerge | 0.075 | 0.045 | 2.463 |
| Rmeas | 0.086 | 0.053 | 2.816 |
| Rpim | 0.042 | 0.027 | 1.337 |
| Total number of observations | 65649 | 2110 | 9431 |
| Number of reflections | 16198 | 569 | 2337 |
| <I/σ(I)> | 7.8 | 18.1 | 0.7 |
| Completeness [%] | 98.4 | 97.7 | 98.9 |
| Redundancy | 4.1 | 3.7 | 4 |
| CC(1/2) | 0.996 | 0.994 | 0.386 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 298 | PEG 3350, sodium malonate |
