2AU8

Catalytic intermediate structure of inorganic pyrophosphatase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	CCD
Collection date	2003-10-25
Detector	MARRESEARCH
Wavelength(s)	1.05
Spacegroup name	H 3 2
Unit cell lengths	110.661, 110.661, 73.970
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 1.650
R-factor	0.1651
Rwork	0.165
R-free	0.20780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i6t
RMSD bond length	0.016
RMSD bond angle	0.042
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.047	0.460
Number of reflections	22184
<I/σ(I)>	16.7	2.5
Completeness [%]	99.9	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5		pH 5.0