3RRV

Crystal structure of an enoyl-CoA hydratase/isomerase from Mycobacterium paratuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 21 21 21
Unit cell lengths	77.080, 134.050, 140.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.450
R-factor	0.182
Rwork	0.179
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q1t
RMSD bond length	0.014
RMSD bond angle	1.438
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		2.510
High resolution limit [Å]	2.450	10.960	2.450
Rmerge	0.116	0.035	0.543
Number of reflections	54320	678	4004
<I/σ(I)>	13.36	34.62	3.47
Completeness [%]	99.7	96.4	100
Redundancy	6		6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	MypaA.00829.c.A1 PW29413 at 25.67 mg/mL against PACT screen condition D11, 0.2 M CaCl2, 0.1 M Tris pH 8.0, 20% PEG 6000 with 25% ethylene glycol as cryo-protectant, crystal tracking ID 220560d11, VAPOR DIFFUSION, SITTING DROP, temperature 289K