6HGX

Soluble epoxide hydrolase in complex with 1-(4-((4-(tert-butyl)morpholin-2-yl)methoxy)phenyl)-3-cyclohexylurea

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	79.800, 92.000, 105.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.850 - 2.160
R-factor	0.2073
Rwork	0.202
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fr2
RMSD bond length	0.008
RMSD bond angle	1.006
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.850	52.850	2.210
High resolution limit [Å]	2.150	9.630	2.150
Rmerge	0.131	0.042	1.016
Rmeas	0.143	0.047	1.104
Number of reflections	21319	282	1436
<I/σ(I)>	10.28	34.3	1.39
Completeness [%]	99.3	98.9	91
Redundancy	6.362	5.95	6.407
CC(1/2)	0.996	0.997	0.724

Crystallization Conditions

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