3QXI

Crystal structure of enoyl-CoA hydratase EchA1 from Mycobacterium marinum

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	2010-12-21
Detector	ADSC QUANTUM 315r
Spacegroup name	C 1 2 1
Unit cell lengths	126.780, 77.710, 76.470
Unit cell angles	90.00, 107.94, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.1768
Rwork	0.174
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2iex
RMSD bond length	0.015
RMSD bond angle	1.441
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		2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.080	0.019	0.412
Number of reflections	34932	419	2192
<I/σ(I)>	14.4	51.08	2.83
Completeness [%]	96.9	96.8	82
Redundancy	3.7		3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	MymaA.01530.f.A1 PS00846 at 33.15 mg/mL against JCSG+ A5, 0.2 M magnesium formate, 25% PEG 3350 with 25% ethylene glycol as cryo-protectant, crystal tracking ID 218651a5, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K