9BV5
Crystal structure of human CYP3A4 in complex with SJ000362065
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-02-23 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.000 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 76.364, 98.393, 132.262 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.200 - 2.710 |
| R-factor | 0.2251 |
| Rwork | 0.224 |
| R-free | 0.24470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.474 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.200 | 2.840 |
| High resolution limit [Å] | 2.710 | 2.710 |
| Rmerge | 0.093 | 1.136 |
| Rmeas | 0.096 | 1.180 |
| Rpim | 0.026 | 0.317 |
| Total number of observations | 185545 | 25019 |
| Number of reflections | 13859 | 1833 |
| <I/σ(I)> | 20 | 2.4 |
| Completeness [%] | 99.7 | |
| Redundancy | 13.4 | 13.6 |
| CC(1/2) | 1.000 | 0.830 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 6 | 291 | 0.1 M sodium citrate, pH 5.0, 14% PEG 3350 |
