3QMJ

Crystal structure of Enoyl-CoA hydratase EchA8_6 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	2011-02-03
Detector	RIGAKU SATURN 944+
Spacegroup name	I 21 3
Unit cell lengths	115.820, 115.820, 115.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.430 - 2.200
R-factor	0.185
Rwork	0.183
R-free	0.21700
Structure solution method	MR
Starting model (for MR)	3fdu
RMSD bond length	0.013
RMSD bond angle	1.328
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.430		2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.074	0.016	0.461
Number of reflections	13222	170	940
<I/σ(I)>	23.62	98	5.8
Completeness [%]	99.5	97.1	96.7
Redundancy	7.8		7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.7	290	Internal tracking number 218458A5. JCSG screen condition A5: 20% PEG3350, 0.2 M Magnesium formate. MymaA.00358.c.A1 PS00818 at 69.82 mg/ml., pH 7.7, VAPOR DIFFUSION, SITTING DROP, temperature 290K