4K9X
Complex of human CYP3A4 with a desoxyritonavir analog
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] | 200 |
| Detector technology | CCD |
| Collection date | 2012-09-15 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 77.270, 100.330, 126.970 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.170 - 2.760 |
| R-factor | 0.21435 |
| Rwork | 0.211 |
| R-free | 0.28692 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nxu |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.969 |
| 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] | 50.170 | 2.910 |
| High resolution limit [Å] | 2.760 | 2.760 |
| Rmerge | 0.082 | 0.497 |
| Number of reflections | 13044 | |
| <I/σ(I)> | 15.1 | 4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.5 | 7.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | microbatch uinder oil | 5.9 | 298 | PEG 3350, sodium malonate, pH 5.9, microbatch uinder oil, temperature 298K |
