6UNM
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 | 2018-05-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 149.530, 97.910, 92.300 |
| Unit cell angles | 90.00, 123.57, 90.00 |
Refinement procedure
| Resolution | 62.295 - 2.830 |
| R-factor | 0.2329 |
| Rwork | 0.231 |
| R-free | 0.28180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vcc |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.884 |
| 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] | 76.980 | 76.980 | 2.980 |
| High resolution limit [Å] | 2.830 | 8.950 | 2.830 |
| Rmerge | 0.068 | 0.034 | 1.688 |
| Rmeas | 0.077 | 0.039 | 1.916 |
| Rpim | 0.035 | 0.019 | 0.885 |
| Total number of observations | 115703 | 3656 | 16876 |
| Number of reflections | 25711 | 845 | 3775 |
| <I/σ(I)> | 8.9 | 29.2 | 0.8 |
| Completeness [%] | 97.0 | 96.9 | 97.3 |
| Redundancy | 4.5 | 4.3 | 4.5 |
| CC(1/2) | 0.999 | 0.999 | 0.388 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 298 | PEG 3350, sodium malonate |
