4D7D
Cytochrome P450 3A4 bound to an inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 113 |
| Detector technology | CCD |
| Collection date | 2013-07-27 |
| Detector | ADSC CCD |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 78.138, 101.332, 127.966 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.440 - 2.760 |
| R-factor | 0.20401 |
| Rwork | 0.200 |
| R-free | 0.27778 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tqn |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.934 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.400 | 2.910 |
| High resolution limit [Å] | 2.760 | 2.760 |
| Rmerge | 0.080 | 1.500 |
| Number of reflections | 13205 | |
| <I/σ(I)> | 13.7 | 1.1 |
| Completeness [%] | 98.3 | 89 |
| Redundancy | 9.6 | 8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 5 | MICROBATCH UNDER OIL WITH 11% PEG 3350 AND 60 MM SODIUM MALONATE PH 5.0 |
