3OC7

Crystal structure of an enoyl-CoA hydratase from Mycobacterium avium

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	2010-07-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	H 3
Unit cell lengths	83.230, 83.230, 93.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.620 - 1.500
R-factor	0.1722
Rwork	0.172
R-free	0.18080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3myb
RMSD bond length	0.016
RMSD bond angle	1.317
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		1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.066	0.033	0.498
Number of reflections	38836	439	2896
<I/σ(I)>	15.9	38	2.7
Completeness [%]	100.0	99.8	100
Redundancy	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	25.9 mg/mL MyavA.01530.a.A1 PW29874 3C cleaved against JCSG+ condition E11, 0.16 M calcium acetate, 80 mM sodium cacodylate pH 6.5, 14.4% PEG 8000, 20% glycerol, crystal tracking ID 216676e11, VAPOR DIFFUSION, SITTING DROP, temperature 289K