6UNJ
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 | 2018-05-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 152.989, 98.080, 93.429 |
| Unit cell angles | 90.00, 124.04, 90.00 |
Refinement procedure
| Resolution | 47.294 - 2.600 |
| R-factor | 0.2548 |
| Rwork | 0.253 |
| R-free | 0.28780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vcc |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.674 |
| 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] | 77.570 | 77.570 | 2.740 |
| High resolution limit [Å] | 2.600 | 8.220 | 2.600 |
| Rmerge | 0.083 | 0.032 | 3.053 |
| Rmeas | 0.091 | 0.035 | 3.339 |
| Rpim | 0.036 | 0.014 | 1.327 |
| Total number of observations | 196720 | 6408 | 29141 |
| Number of reflections | 32836 | 1061 | 4824 |
| <I/σ(I)> | 7.6 | 33.2 | 0.5 |
| Completeness [%] | 93.2 | 91.3 | 94.6 |
| Redundancy | 6 | 6 | 6 |
| CC(1/2) | 0.999 | 0.999 | 0.328 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 298 | PEG3350, sodium malonate |
