3DDM

CRYSTAL STRUCTURE OF MANDELATE RACEMASE/MUCONATE LACTONIZING ENZYME FROM Bordetella bronchiseptica RB50

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-03
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	122.600, 122.636, 164.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.580 - 2.600
R-factor	0.224
Rwork	0.224
R-free	0.25800
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	CNS (1.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	25.000
High resolution limit [Å]	2.600
Rmerge	0.089
Number of reflections	76694
Completeness [%]	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	2.0 M ammonium sulfate, 0.1 M Bis-Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K