4K9T
Complex of 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 | 2012-07-07 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97946 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 77.500, 100.810, 130.130 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.190 - 2.500 |
| R-factor | 0.21567 |
| Rwork | 0.212 |
| R-free | 0.28232 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nxu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.987 |
| 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] | 61.400 | 2.640 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.050 | 0.537 |
| Number of reflections | 17384 | |
| <I/σ(I)> | 12.2 | 2.3 |
| Completeness [%] | 97.2 | 98 |
| Redundancy | 3.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | mictobatch under oil | 5.9 | 298 | PEG 3350, sodium malonate, pH 5.9, mictobatch under oil, temperature 298K |
