4DI1

Crystal structure of enoyl-CoA hydratase EchA17 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	2011-05-22
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	76.870, 87.500, 107.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.250
R-factor	0.1874
Rwork	0.185
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h81
RMSD bond length	0.013
RMSD bond angle	1.509
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.134	0.023	0.531
Number of reflections	34771	424	2537
<I/σ(I)>	12.14	49.41	3.39
Completeness [%]	99.1	91.6	99.2
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	MymaA.00358.f.A1 at 47.5 mg/mL against PACT C10 focus screen, 0.2 M MgCl2, 30% PEG 6000, 0.1 M Hepes pH 7.5, 20% ethylene glycol as cryo-protectant, crystal tracking ID 219914f12, VAPOR DIFFUSION, SITTING DROP, temperature 289K