2AUU

Inorganic pyrophosphatase complexed with magnesium pyrophosphate and fluoride

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	2002-05-20
Detector	MARRESEARCH
Wavelength(s)	1.05
Spacegroup name	H 3 2
Unit cell lengths	109.363, 109.363, 75.165
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 1.220
R-factor	0.1497
Rwork	0.150
R-free	0.18360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i6t
RMSD bond length	0.017
RMSD bond angle	0.042
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	SHELXL

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.230
High resolution limit [Å]	1.220	1.220
Rmerge	0.047	0.338
Number of reflections	50936
<I/σ(I)>	15.9	3.68
Completeness [%]	99.0	99.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5		pH 5.0