4ONV

Crystal structure of YagE, a KDG aldolase protein in complex with 2-Keto-3-deoxy gluconate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-28
Wavelength(s)	0.974
Spacegroup name	P 21 21 2
Unit cell lengths	141.170, 155.410, 55.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.790 - 2.570
R-factor	0.24848
Rwork	0.247
R-free	0.28450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.476
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.790		2.040
High resolution limit [Å]	1.990	8.890	1.990
Rmerge	0.405	0.035	0.035
Number of reflections	83685
<I/σ(I)>	4.81	30.87	0.44
Completeness [%]	98.6	87.2	91.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microbatch under oil	6.5	298	15%PEG 3350, 100mM Hepes pH 6.5, 200mM MgCl2, Microbatch under oil, temperature 298K