8V9Z
X-ray crystal structure of JGFN4 N76D complexed with fentanyl in monomer 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 EIGER2 S 16M |
Wavelength(s) | 0.9792 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 91.098, 26.358, 37.458 |
Unit cell angles | 90.00, 107.19, 90.00 |
Refinement procedure
Resolution | 43.510 - 1.600 |
R-factor | 0.2357 |
Rwork | 0.234 |
R-free | 0.26730 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.670 |
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] | 43.510 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.142 | 2.525 |
Rmeas | 0.179 | 3.091 |
Rpim | 0.106 | 1.756 |
Total number of observations | 30590 | 1557 |
Number of reflections | 11199 | 575 |
<I/σ(I)> | 4.8 | 0.5 |
Completeness [%] | 97.7 | |
Redundancy | 2.7 | 2.7 |
CC(1/2) | 0.965 | 0.445 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | J341, F09_10 0.1 M Buffer System 3, pH 8.5, 0.12 M Monosaccharides, 50 % v/v Precipitant Mix 1 |