4I3Q
Crystal structure of human CYP3A4 coordinated to a water molecule
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2012-02-18 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.127 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 79.110, 101.470, 130.540 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.270 - 2.602 |
| R-factor | 0.22355 |
| Rwork | 0.220 |
| R-free | 0.29814 |
| Structure solution method | PHASER |
| Starting model (for MR) | 1woe |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.998 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.300 | 2.670 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.082 | 0.516 |
| Number of reflections | 16260 | |
| <I/σ(I)> | 10.3 | 2.3 |
| Completeness [%] | 98.4 | 97.5 |
| Redundancy | 7.1 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | microbatch under oil | 6 | 298 | PEG 3350, sodium malonate, pH 6.0, microbatch under oil, temperature 298K |
