3R4I

Crystal structure of a Citrate lyase (Bxe_B2899) from BURKHOLDERIA XENOVORANS LB400 at 2.24 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-10
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 3
Unit cell lengths	148.468, 148.468, 79.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.598 - 2.240
R-factor	0.1532
Rwork	0.151
R-free	0.17370
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.956
Data reduction software	XDS
Data scaling software	XSCALE (January 30, 2009)
Phasing software	SHELX
Refinement software	PHENIX (1.6.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.598		2.320
High resolution limit [Å]	2.240	4.810	2.240
Rmerge	0.062	0.019	0.527
Number of reflections	93682	18560	18127
<I/σ(I)>	12.36	36.7	1.8
Completeness [%]	96.8	97.3	96

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.33	277	44.0% polyethylene glycol 600, 0.15M calcium acetate, 0.1M sodium cacodylate pH 6.33, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K