3N9D

Monoclinic Structure of P. aeruginosa LigD phosphoesterase domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	130
Detector technology	IMAGE PLATE
Collection date	2010-02-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	90.997, 56.585, 43.503
Unit cell angles	90.00, 118.33, 90.00

Refinement procedure

Resolution	28.293 - 2.300
R-factor	0.2171
Rwork	0.212
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	chain A of PDB entry 3N9B
RMSD bond length	0.002
RMSD bond angle	0.638
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6_289))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Number of reflections	8792
<I/σ(I)>	12.4	2.97
Completeness [%]	99.7	99.6
Redundancy	3.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	;Crystallization was carried out in sitting-drop vapor-diffusion setups with 1:1 mixtures of protein solution containing 1.3 mM PaePEC2 and 2mM MnCl2 and reservoir solution containing PEG 5000 monomethylether (MME) (20 - 30%), 100 mM 2-(N-morpholino) ethanesulfonic acid (MES) pH 6.8 - 7.0, 200 mM ammonium sulfate, and 10 mM yttrium (III) chloride at 22 C. , VAPOR DIFFUSION, SITTING DROP, temperature 298K