6C7C

Crystal structure of Enoyl-CoA hydratase, EchA3, from Mycobacterium ulcerans Agy99

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	130.650, 75.520, 82.700
Unit cell angles	90.00, 115.43, 90.00

Refinement procedure

Resolution	19.665 - 2.100
R-factor	0.1767
Rwork	0.174
R-free	0.22430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r6h
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.665	19.665	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.061	0.032	0.165
Rmeas	0.072	0.037	0.200
Number of reflections	41269	440	2797
<I/σ(I)>	14.29	24.66	6
Completeness [%]	96.8	87.5	89.2
Redundancy	3.646	3.791	2.86
CC(1/2)	0.996	0.998	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Qiagen JCSG core 1 screen B2: 20% PEG 8000, 100mM HEPES free acid/NaOH pH 7.5: MyulA.00829.a.A1.PS00793 at 20.8mg/ml: cryo: 20% EG: tray 230568 b2: puck lwt7-11