2DUB

ENOYL-COA HYDRATASE COMPLEXED WITH OCTANOYL-COA

Experimental procedure

Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1996-10
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	76.240, 93.930, 246.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.400
R-factor	0.204 *
Rwork	0.204
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dub
RMSD bond length	0.007 *
RMSD bond angle	1.180 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.075 *	0.316 *
Total number of observations	275878 *
Number of reflections	69852 *	3307 *
<I/σ(I)>	7.7	4.1
Completeness [%]	99.6	96
Redundancy	3.95

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.2 *		PROTEIN SOLUTION: 4.5 MG/ML PROTEIN IN 20 MM POTASSIUM PHOSPHATE BUFFER, PH 7.2, 3 MM EDTA, 1 MM OCTANOYL-COA RESERVOIR SOLUTION: 2.2 M AMMONIUM SULFATE, 200 MM TRIETHANOLAMINE PH 7.5, 1MM DTT, 1MM NAN3, 1MM EDTA, 5% (V/V) N-OCTANOYL CRYSTALS GREW BY MIXING 1 MICROLITER PROTEIN SOLUTION WITH 1 MICROLITER RESERVOIR SOLUTION

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium salfate	2.2-2.3 (M)
10	1	drop		0.5 (mM)
11	1	drop	EDTA	2 (mM)
12	1	drop	n-octanol	2.5 (%(v/v))
13	1	drop	protein	2.25 (mg/ml)
14	1	drop	potassium phosphate	10 (mM)
2	1	reservoir	TEA	200 (mM)
3	1	reservoir	dithiothreitol	1 (mM)
4	1	reservoir		1 (mM)
5	1	reservoir	EDTA	1 (mM)
6	1	reservoir	n-octanol	5 (%(v/v))
7	1	drop	ammonium salfate	2.1-2.15 (M)
8	1	drop	TEA	100 (mM)
9	1	drop	dithiothreitol	0.5 (mM)