4O5O

X-ray Crystal Structure of a 3-hydroxyacyl-CoA dehydrogenase from Brucella suis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-25
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	76.470, 92.240, 135.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.235 - 1.400
R-factor	0.1373
Rwork	0.136
R-free	0.16870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.443
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.046	0.023	0.461
Number of reflections	92937	1165	6433
<I/σ(I)>	47.68	191.01	5.31
Completeness [%]	98.7	99.5	93.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.4 uL protein at 19.86 mg/mL + 0.4 uL JCSG+ D5 - 0.1 M HEPES pH 7.50, 70% MPD, VAPOR DIFFUSION, SITTING DROP, temperature 289K