4I4H
Crystal structure of CYP3A4 ligated to pyridine-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 | 2012-02-18 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.127 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 77.760, 100.060, 131.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.700 - 2.900 |
| R-factor | 0.19803 |
| Rwork | 0.195 |
| R-free | 0.26910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nxu |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.968 |
| 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] | 65.700 | 2.980 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.068 | 0.548 |
| Number of reflections | 11329 | |
| <I/σ(I)> | 10.9 | 2.5 |
| Completeness [%] | 97.2 | 99 |
| Redundancy | 4.4 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | microbatch under oil | 5.9 | 298 | PEG3350, sodium malonate, pH 5.9, microbatch under oil, temperature 298K |
