2AU7

The R43Q active site variant of E.coli 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	2004-11-30
Detector	MARRESEARCH
Wavelength(s)	0.98000
Spacegroup name	H 3 2
Unit cell lengths	110.985, 110.985, 73.054
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 1.050
R-factor	0.1229
Rwork	0.123
R-free	0.15330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	0.038
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.070
High resolution limit [Å]	1.050	1.050
Rmerge	0.051	0.206
Number of reflections	94372
<I/σ(I)>	17.2	2.64
Completeness [%]	97.4	96.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5		pH 5.0