4D78
Cytochrome P450 3A4 bound to an inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 113 |
| Detector technology | CCD |
| Collection date | 2013-04-24 |
| Detector | ADSC CCD |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 75.920, 100.360, 124.750 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 64.850 - 2.800 |
| R-factor | 0.19702 |
| Rwork | 0.193 |
| R-free | 0.27237 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tqn |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.483 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.900 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.080 | 0.400 |
| Number of reflections | 12092 | |
| <I/σ(I)> | 10.6 | 1.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 5.6 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 5 | MICROBATCH UNDER OIL WITH 10% PEG 3350 AND 80 MM SODIUM MALONATE PH 5.0 |
