5DMX

Crystal structure of D-alanine-D-alanine ligase from Acinetobacter baumannii, space group p212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-30
Detector	ADSC QUANTUM 270
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	113.677, 116.779, 177.429
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.820 - 2.810
R-factor	0.2501
Rwork	0.248
R-free	0.29260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v4z
RMSD bond length	0.013
RMSD bond angle	1.764
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	HKL-2000
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.850
High resolution limit [Å]	2.800	2.800
Rmerge		0.420
Number of reflections	55982
<I/σ(I)>	12.9	1.6
Completeness [%]	96.0	92
Redundancy	7.4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	0.06 M MgCl2, CaCl2, 0.1 M imidazole, MES-HCl, 30% EDO-P8K, 40%(v/v) ethylene glycol, 20%(w/v) polyethylene glycol 8000