3TJS
Crystal Structure of the complex between human cytochrome P450 3A4 and desthiazolylmethyloxycarbonyl ritonavir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 83 |
| Detector technology | CCD |
| Collection date | 2010-11-21 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 78.790, 98.600, 125.070 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.400 - 2.250 |
| R-factor | 0.2314 |
| Rwork | 0.228 |
| R-free | 0.29735 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nxu |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.955 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.300 | 2.370 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.074 | 0.434 |
| Number of reflections | 23181 | |
| <I/σ(I)> | 11 | 3.2 |
| Completeness [%] | 98.8 | 99.7 |
| Redundancy | 6.5 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH UNDER OIL | 6.4 | 293 | 10% PEG3350, 80 mM malonate, pH 6.4, MICROBATCH UNDER OIL, temperature 293K |
