3D63

Crystal structure of inorganic pyrophosphatase from Burkholderia pseudomallei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-25
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97740
Spacegroup name	P 21 21 2
Unit cell lengths	83.886, 122.019, 71.775
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.900 - 2.300
R-factor	0.23432
Rwork	0.231
R-free	0.29995
Structure solution method	SAD
RMSD bond length	0.015
RMSD bond angle	1.700
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.900	61.900	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.115	0.058	0.556
Number of reflections	37853
<I/σ(I)>	4.8	9	1.2
Completeness [%]	99.3	99.7	97.9
Redundancy	5.8	5.7	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	289	100 mM Potassium phosphate pH 6.7, 49% PEG 200, 12.3 mg/mL Protein, VAPOR DIFFUSION, SITTING DROP, temperature 289K