4NY4
Crystal structure of CYP3A4 in complex with an inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-03-19 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0723 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 78.548, 101.692, 132.422 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.220 - 2.950 |
| R-factor | 0.2502 |
| Rwork | 0.249 |
| R-free | 0.27320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.980 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.220 | 3.110 |
| High resolution limit [Å] | 2.950 | 2.950 |
| Rmerge | 0.061 | 0.633 |
| Total number of observations | 11364 | |
| Number of reflections | 11344 | |
| <I/σ(I)> | 16.8 | 2.9 |
| Completeness [%] | 98.8 | 100 |
| Redundancy | 6.7 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.2 | 293 | PEG 4000, CaCl2, glycerol, pH 7.2, VAPOR DIFFUSION, temperature 293K |
