9KPI

Aromatic acetyl piperidine 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	91.507, 91.507, 242.802
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.540 - 2.400
R-factor	0.1849
Rwork	0.180
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.841
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]	36.540	2.486
High resolution limit [Å]	2.400	2.400
Number of reflections	24318	2336
<I/σ(I)>	13.55
Completeness [%]	99.4
Redundancy	37.2
CC(1/2)	0.944	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Ammonium acetate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350