4MOU

Crystal Structure of an Enoyl-CoA Hydratase/Isomerase Family Member, NYSGRC target 028282

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	173
Detector technology	CCD
Collection date	2013-06-19
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	I 41 2 2
Unit cell lengths	160.455, 160.455, 178.691
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.060 - 2.250
R-factor	0.173
Rwork	0.171
R-free	0.21070
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	1.804
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge		0.549
Number of reflections	56774
<I/σ(I)>		1.95
Completeness [%]	96.8	84.6
Redundancy		3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	0.2M Calcium Acetate, 0.1M Cacodylate pH 6.5, 40% PEG 300, VAPOR DIFFUSION, SITTING DROP, temperature 289K