4EGJ

Crystal structure of D-alanine-D-alanine ligase from Burkholderia xenovorans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-22
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 43
Unit cell lengths	78.930, 78.930, 224.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.990 - 2.300
R-factor	0.2254
Rwork	0.224
R-free	0.25970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eg0
RMSD bond length	0.015
RMSD bond angle	1.698
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.078	0.017	0.478
Number of reflections	59426	602	4433
<I/σ(I)>	10.11	28.36	2.09
Completeness [%]	97.8	84.4	99.3
Redundancy	2.5		2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Qiagen JCSG Core1 screen d5: 20% PEG 3350, 200mM LiCl; BuxeA.00119.a.A1 PS01358 at 23.2mg/ml, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 290K