4E5T

Crystal structure of a putative Mandelate racemase/Muconate lactonizing enzyme (Target PSI-200750) from Labrenzia alexandrii DFL-11

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	P 21 21 21
Unit cell lengths	98.900, 156.880, 218.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.450 - 2.900
R-factor	0.1676
Rwork	0.164
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.188
Data scaling software	XSCALE
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			2.980
High resolution limit [Å]	2.900	12.970	2.900
Rmerge	0.140	0.029	0.953
Number of reflections	75923	950	5501
<I/σ(I)>	18.73	64.12	2.89
Completeness [%]	100.0	97.5	100

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 (20% PEG1000, 0.1M Cacodylate 6.5, 0.2M MgCl2 Wizard II #44); Cryoprotection (Ethylene glycol), Sitting Drop Vapor Diffusion, temperature 298K, VAPOR DIFFUSION, SITTING DROP