9YK4
Crystal structure of CYP3A4 bound to imidazole and tetraethylene glycol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 103 |
| Detector technology | CCD |
| Collection date | 2015-04-03 |
| Detector | MAR CCD 300 mm |
| Wavelength(s) | 1.09 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 77.109, 99.000, 133.440 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.570 - 1.780 |
| R-factor | 0.1854 |
| Rwork | 0.184 |
| R-free | 0.21820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.889 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.760 | 1.820 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.043 | 0.877 |
| Rpim | 0.055 | 0.743 |
| Number of reflections | 48881 | 2768 |
| <I/σ(I)> | 12.1 | 1.2 |
| Completeness [%] | 99.4 | 100 |
| Redundancy | 4.1 | 4.1 |
| CC(1/2) | 0.998 | 0.530 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | di-, tri-, tetra- and pentaethylene glycol mixture, imidazole/MES buffer, PEG 8000 |
