1MJ3

Crystal Structure Analysis of rat enoyl-CoA hydratase in complex with hexadienoyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X26C
Synchrotron site	NSLS
Beamline	X26C
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-01
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	76.877, 95.198, 249.429
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.800 - 2.100
R-factor	0.1752
Rwork	0.172
R-free	0.22900 *
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.020 *
RMSD bond angle	3.000 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	FFT
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.079 *	0.433 *
Number of reflections	97058 *
Completeness [%]	90.1 *	78.5
Redundancy	4.2 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5	22 *	ammonium sulfate, DTT, EDTA, n-octanol, MES, pH 6.5, VAPOR DIFFUSION, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	0.100 (mM)
2	1	drop	HD-CoA	1 (mM)
3	1	reservoir	ammonium sulfate	2.4 (M)
4	1	reservoir	dithiothreitol	1 (mM)
5	1	reservoir	EDTA	1 (mM)
6	1	reservoir	n-octanol	5 (%)
7	1	reservoir	MES	100 (mM)	pH6.5