3H12

Crystal structure of putative mandelate racemase from Bordetella Bronchiseptica RB50

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	2009-03-24
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	I 4
Unit cell lengths	116.148, 116.148, 128.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.730 - 1.500
R-factor	0.147
Rwork	0.146
R-free	0.17300
Structure solution method	SAD
RMSD bond length	0.032
RMSD bond angle	2.453
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	1.520
High resolution limit [Å]	1.490	4.040	1.490
Rmerge	0.053	0.025	0.785
Number of reflections	240271
<I/σ(I)>	20.574
Completeness [%]	88.7	85.2	69.9
Redundancy	2.4	2.8	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	2.8 M Na-acetate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K