3E5N

Crystal structure of D-alanine-D-alanine ligase from Xanthomonas oryzae pv. oryzae KACC10331

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	CCD
Collection date	2008-05-23
Detector	ADSC QUANTUM 270
Wavelength(s)	1.00000
Spacegroup name	P 43 21 2
Unit cell lengths	83.043, 83.043, 97.601
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.210 - 2.000
R-factor	0.19932
Rwork	0.196
R-free	0.26486
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nmp
RMSD bond length	0.022
RMSD bond angle	2.002
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	2.000	2.000
Number of reflections	23816
Completeness [%]	99.9	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	15%(w/v) PEG4000, 0.1M Tris, pH8.5, 0.2M MgCl2, 0.3M Dimethylethyl-(3-Sulfopropyl)-ammonium, pH7.5, VAPOR DIFFUSION, SITTING DROP, temperature 287K