3WKD

Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	90
Detector technology	CCD
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	P 65 2 2
Unit cell lengths	92.786, 92.786, 245.269
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.080 - 2.480
R-factor	0.21108
Rwork	0.208
R-free	0.26883
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.948
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.080	2.544
High resolution limit [Å]	2.480	2.480
Number of reflections	19515
Completeness [%]	89.3	92.95

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1M Potassium phosphate, 0.2M Ammonium dihydrogen phosphate, 25%w/v PEG 3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K