3QRE

Crystal structure of an enoyl-coA hydratase EchA12_1 from Mycobacterium marinum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-31
Detector	RIGAKU SATURN 944+
Spacegroup name	P 21 3
Unit cell lengths	87.700, 87.700, 87.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.1821
Rwork	0.180
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3GOW
RMSD bond length	0.014
RMSD bond angle	1.323
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.460
High resolution limit [Å]	2.400	10.740	2.400
Rmerge	0.063	0.017	0.519
Number of reflections	9040	120	667
<I/σ(I)>	24.74	77.58	4.33
Completeness [%]	99.9	97.6	100
Redundancy	7.1		7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	39.66 mg/mL MymaA.00305.a.A1 PS00827 against PACT screen condition F10: 0.02 M Na/K phosphate, 0.1 M Bis-Tris propane, pH 6.5, 20% PEG3350 with 25% ethylene glycol as cryo-protectant, crystal tracking ID 218672f10, VAPOR DIFFUSION, SITTING DROP, temperature 289K