3EIY

Crystal structure of inorganic pyrophosphatase from burkholderia pseudomallei with bound pyrophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-04
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 63 2 2
Unit cell lengths	100.952, 100.952, 111.233
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.213
Rwork	0.211
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.460
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.103	0.669
Number of reflections	19792
<I/σ(I)>	8.9
Completeness [%]	98.7	98.5
Redundancy	3.6	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	289	100 MM NA/K PHOSPHATE, PH 6.3, 49.5% PEG 200. CRYSTAL 3 MONTHS OLD., pH 6.30, VAPOR DIFFUSION, SITTING DROP, temperature 289K