4EGQ

Crystal structure of D-alanine-D-alanine ligase B from Burkholderia pseudomallei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Collection date	2008-08-01
Wavelength(s)	0.97946
Spacegroup name	P 1
Unit cell lengths	45.389, 66.092, 98.558
Unit cell angles	84.47, 80.50, 83.59

Refinement procedure

Resolution	35.270 - 2.200
R-factor	0.2118
Rwork	0.210
R-free	0.25030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eg0
RMSD bond length	0.011
RMSD bond angle	1.472
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.124	0.084	0.546
Number of reflections	54908
<I/σ(I)>	9.437
Completeness [%]	97.8	92.7	96.6
Redundancy	3.7	3.8	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	289	BupsA.00119.a.A1 PW25270 at 30.8 mg/mL against Wizard Full screen condition D2, 1 M NaK Tartrate, 0.1 M CHES pH 9.5, 0.2 M Li2SO4, crystal tracking ID 203378d2, VAPOR DIFFUSION, SITTING DROP, temperature 289K