1CR6

CRYSTAL STRUCTURE OF MURINE SOLUBLE EPOXIDE HYDROLASE COMPLEXED WITH CPU INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	1998-08-30
Detector	OTHER
Spacegroup name	P 21 21 2
Unit cell lengths	151.900, 143.000, 60.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.800
R-factor	0.201 *
Rwork	0.201
R-free	0.31200
RMSD bond length	0.013 *
RMSD bond angle	27.200 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.843)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	20.000
High resolution limit [Å]	2.800	2.800
Rmerge	0.096	0.345
Total number of observations	73807 *
Number of reflections	24877
<I/σ(I)>	9.9
Completeness [%]	80.1 *	42.8 *
Redundancy	2.9	1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6	298	ammonium sulfate, MES, ethanol, dithiothreitol, CPU (N-cyclohexyl-N'-(3-phenyl)propyl urea), pH 6.0, VAPOR DIFFUSION, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8 (mg/ml)
2	1	drop	dithiothreitol	1.5 (mM)
3	1	drop	sodium phosphate	50 (mM)
4	1	drop	ammonium sulfate	0.72 (M)
5	1	drop	MES	45 (mM)
6	1	drop	ethanol	0.07 (%(v/v))
7	1	reservoir	ammonium sulfate	1.6 (M)
8	1	reservoir	MES	100 (mM)