9ULJ

Phenylquinoline derivatives as soluble epoxide hydrolase inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-13
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 65 2 2
Unit cell lengths	92.110, 92.110, 245.090
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.050 - 2.400
R-factor	0.1961
Rwork	0.194
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zd3
RMSD bond length	0.003
RMSD bond angle	0.583
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.050	2.486
High resolution limit [Å]	2.400	2.400
Number of reflections	24945	2432
<I/σ(I)>	12.77
Completeness [%]	99.8
Redundancy	36.3
CC(1/2)	0.996	0.796

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Ammonium acetate, 0.1 M BIS-TRIS pH 6.5, 25% w/v Polyethylene glycol 3,350