4E4U

Crystal structure of a putative Mandelate racemase/Muconate lactonizing enzyme (Target PSI-200780) from Burkholderia SAR-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-23
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0750
Spacegroup name	I 4 2 2
Unit cell lengths	118.835, 118.835, 120.839
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.641 - 1.350
R-factor	0.1338
Rwork	0.133
R-free	0.14610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.124
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.7.3_928)
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge	0.089	0.011	0.011
Number of reflections	181393	1958	13267
<I/σ(I)>	16.05	40.99	1.9
Completeness [%]	99.9	95.7	98.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	Protein (20 mM Hepes, pH 7.5, 150 mM NaCl, 10% glycerol; Reservoir (2.5M NaCl, Sodium Acetate 4.5, 0.2M Li2SO4- Wizard II #38); Cryoprotection (LI2SO4), Sitting Drop Vapor Diffusion, temperature 298K, VAPOR DIFFUSION, SITTING DROP