3DFH

crystal structure of putative mandelate racemase / muconate lactonizing enzyme from Vibrionales bacterium SWAT-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2008-05-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9798
Spacegroup name	I 4 2 2
Unit cell lengths	121.836, 121.836, 319.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.590 - 2.200
R-factor	0.176
Rwork	0.173
R-free	0.23400
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	1.676
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.092	0.039	0.625
Number of reflections	116723
<I/σ(I)>	8.5
Completeness [%]	100.0	99.9	100
Redundancy	7.9	8	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	294	0.1 M MES, 35% MPD, 0.2 M lithium sulfate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K