5VE2

Crystal structure of enoyl-CoA hydratase/isomerase from Pseudoalteromonas atlantica T6c at 2.3 A resolution.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	78.660, 160.141, 136.271
Unit cell angles	90.00, 90.12, 90.00

Refinement procedure

Resolution	38.000 - 2.300
R-factor	0.2079
Rwork	0.205
R-free	0.25760
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.436
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	SHELXD
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.000	38.000	2.340
High resolution limit [Å]	2.300	6.230	2.300
Rmerge	0.084	0.055	0.336
Rmeas	0.103	0.067	0.409
Rpim	0.059	0.039	0.230
Number of reflections	142189		7281
<I/σ(I)>	6		3.3
Completeness [%]	95.2	93.2	97.5
Redundancy	3	2.9	3.1
CC(1/2)		0.988	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2 ul of 20 mg/ml protein in 20 mM HEPES pH 7.5, 150 mM NaCl, 10% Glycerol, 0.1% Sodium Azide and 0.5 mM TCEP were mixed with 0.2 ul of the JCSG+ condition #89 (0.2M ammonium acetate, 0.1M Bis-Tris pH 5.5, 45% (v/v) MPD) and equilibrated against 0.9 M NaCl solution in 96 Well 3 drop Crystallization Plate (SwissCi).