4K9U
Complex of human CYP3A4 with a desoxyritonavir analog
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 | 2012-12-08 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 77.530, 99.880, 130.160 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.250 - 2.850 |
| R-factor | 0.21666 |
| Rwork | 0.213 |
| R-free | 0.27851 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nxu |
| RMSD bond length | 0.010 |
| RMSD bond angle | 2.020 |
| 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] | 49.900 | 3.000 |
| High resolution limit [Å] | 2.850 | 2.850 |
| Rmerge | 0.060 | 0.551 |
| Number of reflections | 11886 | |
| <I/σ(I)> | 11.9 | 2.2 |
| Completeness [%] | 98.3 | 99.7 |
| Redundancy | 4.3 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | microbatch under oil | 5.5 | 298 | PEG 3350, sodium malonate, pH 5.5, microbatch under oil, temperature 298K |
