3SN4

Crystal structure of putative L-alanine-DL-glutamate epimerase from Burkholderia xenovorans strain LB400 bound to magnesium and alpha-ketoglutarate

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	2010-08-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97958
Spacegroup name	I 4 2 2
Unit cell lengths	105.040, 105.040, 144.363
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.860
R-factor	0.1619
Rwork	0.161
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3go2
RMSD bond length	0.013
RMSD bond angle	1.326
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.890
High resolution limit [Å]	1.860	5.050	1.860
Rmerge	0.084	0.031
Number of reflections	34226
<I/σ(I)>	29.5		1.4
Completeness [%]	99.7	98.2	100
Redundancy	15.2	14.9	13.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.8	294	100mM sodium acetate pH 4.8, 2.4M sodium formate; pH adjusted to 7.0; soaked with 100mM MgCl2 and 100mM alpha-ketoglutarate, VAPOR DIFFUSION, temperature 294K