6UNH
Human 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) | 1.33 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 77.689, 101.780, 128.980 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.950 - 2.720 |
| R-factor | 0.2141 |
| Rwork | 0.211 |
| R-free | 0.26130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vcc |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.813 |
| 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] | 79.900 | 79.900 | 2.870 |
| High resolution limit [Å] | 2.720 | 8.600 | 2.720 |
| Rmerge | 0.072 | 0.046 | 1.769 |
| Rmeas | 0.078 | 0.050 | 1.934 |
| Rpim | 0.031 | 0.019 | 0.767 |
| Total number of observations | 84751 | 2857 | 12008 |
| Number of reflections | 13755 | 469 | 2001 |
| <I/σ(I)> | 11.1 | 26 | 1.3 |
| Completeness [%] | 98.1 | 94.1 | 99.1 |
| Redundancy | 6.2 | 6.1 | 6 |
| CC(1/2) | 0.998 | 0.997 | 0.384 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 7 | 298 | PEG 3350, succinate |
