6YL4

Soluble epoxide hydrolase in complex with 3-((R)-3-(1-hydroxyureido)but-1-yn-1-yl)-N-((S)-3-phenyl-3-(4-trifluoromethoxy)phenyl)propyl)benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.072
Spacegroup name	I 2 2 2
Unit cell lengths	79.934, 92.238, 106.646
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.119 - 2.001
R-factor	0.185
Rwork	0.184
R-free	0.20730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.906
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.119	2.073
High resolution limit [Å]	2.001	2.001
Number of reflections	26716	2418
<I/σ(I)>	13.69	1.57
Completeness [%]	98.8	89.62
Redundancy	6.5
CC(1/2)	0.999	0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	1 uL protein solution (5-10 mg/mL, 50 mM NaCl, 50 mM sodium phosphate, 10% (v/v) glycerol (98%), 2 mM DTT at pH 7.4) was mixed at differnt ratios (2/1, 1/1, 1/2) with precipitant solution (23%-28% (w/v) polyethenglycol (PEG) 6000, 70 mM ammonium acetat, 200 mM magnesium acetat, 100 mM sodium cacodylate at pH 6.1-6.5)