4Y2X

Structure of soluble epoxide hydrolase in complex with 2-({[2-(adamantan-1-yl)ethyl]amino}methyl)phenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2007-07-17
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 65 2 2
Unit cell lengths	92.731, 92.731, 243.251
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	80.310 - 2.500
R-factor	0.22254
Rwork	0.220
R-free	0.27827
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s8o
RMSD bond length	0.012
RMSD bond angle	1.707
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	AMoRE
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.590
High resolution limit [Å]	2.500	2.500
Number of reflections	21937
<I/σ(I)>	2.5	1.5
Completeness [%]	98.4	100
Redundancy	6.9	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Potassium phosphate, Ammonium dihydrogen phosphate, PEG3350