3SN1

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

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	104.932, 104.932, 145.145
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.1419
Rwork	0.141
R-free	0.16480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3go2
RMSD bond length	0.012
RMSD bond angle	1.266
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	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.103	0.051	0.710
Number of reflections	37795
<I/σ(I)>	23		4.5
Completeness [%]	99.9	99.5	100
Redundancy	15.9	15.2	15.6

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 2mM tartrate , VAPOR DIFFUSION, temperature 294K