6UNL
CYP3A4 bound to an inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 77 |
| Detector technology | PIXEL |
| Collection date | 2017-03-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.033 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 76.729, 101.810, 126.859 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.229 - 2.550 |
| R-factor | 0.2102 |
| Rwork | 0.207 |
| R-free | 0.27630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vcc |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.203 |
| 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] | 79.400 | 79.400 | 2.690 |
| High resolution limit [Å] | 2.550 | 8.060 | 2.550 |
| Rmerge | 0.099 | 0.068 | 1.770 |
| Rmeas | 0.112 | 0.078 | 1.981 |
| Rpim | 0.050 | 0.037 | 0.868 |
| Total number of observations | 72632 | 2358 | 10528 |
| Number of reflections | 15929 | 527 | 2289 |
| <I/σ(I)> | 7.7 | 19.8 | 0.8 |
| Completeness [%] | 96.8 | 91.8 | 97.2 |
| Redundancy | 4.6 | 4.5 | 4.6 |
| CC(1/2) | 0.996 | 0.994 | 0.380 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 298 | PEG 3350, sodium malonate |
