3QYR

Crystal structure of enoyl-coA hydratase EchA16_2 Mycobacterium paratuberculosis ATCC BAA-968 / K-10

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-01
Detector	ADSC QUANTUM 315
Spacegroup name	F 2 2 2
Unit cell lengths	156.050, 201.270, 236.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.262 - 2.450
R-factor	0.199
Rwork	0.196
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p85
RMSD bond length	0.015
RMSD bond angle	1.438
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]	49.262		2.510
High resolution limit [Å]	2.450	10.960	2.450
Rmerge	0.132	0.019	0.537
Number of reflections	67650	801	4960
<I/σ(I)>	11.43	48.6	2.9
Completeness [%]	99.3	95.5	99.5
Redundancy	4.1		4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	290	Internal tracking number 219928a8. 20% ethanol, 0.1 M Tris, pH 7.6 from a focus screen based on JCSG-C8. MypaA.01566.a.A1 PS00779 at 49.6 mg/mL, VAPOR DIFFUSION, SITTING DROP, temperature 290K