6HGW

Soluble epoxide hydrolase in complex with 2-(4-fluorophenyl)-N-(4-phenoxybenzyl)ethanamine

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	80.180, 92.420, 106.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.265 - 2.407
R-factor	0.1861
Rwork	0.180
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fr2
RMSD bond length	0.005
RMSD bond angle	0.741
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]	53.265	53.265	2.470
High resolution limit [Å]	2.407	10.760	2.410
Rmerge	0.111	0.051	1.331
Rmeas	0.116	0.054	1.387
Number of reflections	15705	212	1141
<I/σ(I)>	15.44	38.72	2.08
Completeness [%]	100.0	99.5	100
Redundancy	12.928	10.349	12.844
CC(1/2)	0.998	0.997	0.757

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)