9MS1
Crystal structure of human CYP3A4 in complex with SJYHJ-111
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-1 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-09-18 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.92012 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 75.772, 100.654, 121.133 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.270 - 3.400 |
| R-factor | 0.2849 |
| Rwork | 0.284 |
| R-free | 0.29700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.668 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.270 | 3.670 |
| High resolution limit [Å] | 3.400 | 3.400 |
| Rmerge | 0.160 | 1.598 |
| Rmeas | 0.192 | 1.760 |
| Rpim | 0.078 | 0.716 |
| Number of reflections | 6641 | 1348 |
| <I/σ(I)> | 6.4 | 1.5 |
| Completeness [%] | 99.8 | |
| Redundancy | 5.7 | 5.6 |
| CC(1/2) | 0.997 | 0.655 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1 M HEPES, pH 7.0, 10-12% PEG 3350 |
