3EMJ

2.2 A crystal structure of inorganic pyrophosphatase from rickettsia prowazekii (p21 form)

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)	0.977408
Spacegroup name	P 1 21 1
Unit cell lengths	80.960, 107.350, 128.420
Unit cell angles	90.00, 96.05, 90.00

Refinement procedure

Resolution	30.000 - 2.200
R-factor	0.22934
Rwork	0.227
R-free	0.26659
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.826
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.4.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	128.037	36.990	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.070	0.030	0.510
Number of reflections	103788
<I/σ(I)>	8.689	15.7	1.4
Completeness [%]	93.6	98.4	88.5
Redundancy	3.2	3.3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	10.5	293	30% PEG 400, 100 mM CAPS, pH 10.5, VAPOR DIFFUSION, temperature 293K