3NEV

Crystal structure of YagE, a prophage protein from E. coli K12 in complex with KDGal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Collection date	2010-04-29
Wavelength(s)	0.95374
Spacegroup name	P 21 21 2
Unit cell lengths	141.860, 155.130, 55.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.180 - 2.190
R-factor	0.199
Rwork	0.197
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v8z
RMSD bond length	0.024
RMSD bond angle	1.868
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.180		2.250
High resolution limit [Å]	2.190	9.800	2.190
Rmerge	0.125	0.065	0.444
Rmeas		0.070	0.470
Number of reflections	63549	822	4328
<I/σ(I)>	14.01	25.5	5.4
Completeness [%]	99.1	98.2	92.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	298	100mM HEPES pH 6.5, 200mM MgCl2, 25% PEG 3350, 50mM PYRUVATE, 50mM GLYCERALDEHYDE, Microbatch, temperature 298K