3D53

2.2 A crystal structure of inorganic pyrophosphatase from Rickettsia prowazekii

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 21 21 21
Unit cell lengths	68.970, 115.230, 139.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.560 - 2.200
R-factor	0.22
Rwork	0.217
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2eip
RMSD bond length	0.010
RMSD bond angle	1.277
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.940	34.940	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.132	0.052	0.524
Total number of observations		11302	46907
Number of reflections	56518
<I/σ(I)>	5	9.9	1.5
Completeness [%]	98.8	98.7	97.6
Redundancy	6.2	5.8	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.5	293	2.5M NaCl, 0.1M Na acetate pH 4.5, 0.2M Li2SO4, VAPOR DIFFUSION, temperature 293K