8VA0
X-ray crystal structure of JGFN4 N76D complexed with fentanyl in dimer form
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-04-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 57.309, 83.845, 96.605 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.300 - 1.850 |
| R-factor | 0.2046 |
| Rwork | 0.203 |
| R-free | 0.24010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.831 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 96.610 | 1.890 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.054 | 0.903 |
| Rmeas | 0.058 | 0.969 |
| Rpim | 0.021 | 0.347 |
| Total number of observations | 148724 | 9355 |
| Number of reflections | 20160 | 1240 |
| <I/σ(I)> | 19 | 2 |
| Completeness [%] | 99.6 | |
| Redundancy | 7.4 | 7.5 |
| CC(1/2) | 1.000 | 0.875 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | J348, C03_00 8.0 0.2 M, Sodium acetate trihy 20 % w/v, Polyethylene glycol |
