4I4G
Crystal structure of CYP3A4 ligated to oxazole-substituted desoxyritonavir
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 | 2012-02-12 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.127 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 76.655, 99.585, 126.375 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.790 - 2.718 |
| R-factor | 0.20661 |
| Rwork | 0.203 |
| R-free | 0.26971 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nxu |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.894 |
| 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] | 49.800 | 2.790 |
| High resolution limit [Å] | 2.718 | 2.718 |
| Rmerge | 0.072 | 0.505 |
| Number of reflections | 12236 | |
| <I/σ(I)> | 18.9 | 3.5 |
| Completeness [%] | 99.9 | 98.9 |
| Redundancy | 9.4 | 5.4 |
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 |
