3NXU
Crystal structure of human cytochrome P4503A4 bound to an inhibitor ritonavir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 103 |
| Detector technology | CCD |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 162.123, 94.690, 93.130 |
| Unit cell angles | 90.00, 124.25, 90.00 |
Refinement procedure
| Resolution | 40.400 - 2.000 |
| R-factor | 0.235 |
| Rwork | 0.232 |
| R-free | 0.26200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tqn |
| RMSD bond length | 1.400 |
| RMSD bond angle | 1.400 |
| Data reduction software | MOSFLM |
| Phasing software | PHASER |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.380 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.064 | 0.350 |
| Number of reflections | 76811 | |
| <I/σ(I)> | 10.8 | 4.6 |
| Completeness [%] | 98.0 | 97.4 |
| Redundancy | 3.7 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | microbatch under oil | 6 | 293 | 100 mM sodium malonate pH 6.0, 12 % polyethylene glycol 3350, microbatch under oil, temperature 293K |
