3SW5

Crystal structure of inorganic pyrophosphatase from Bartonella henselae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-30
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033170
Spacegroup name	P 1
Unit cell lengths	68.860, 68.960, 74.480
Unit cell angles	90.37, 113.38, 119.79

Refinement procedure

Resolution	36.630 - 2.000
R-factor	0.187
Rwork	0.185
R-free	0.23000
Structure solution method	MR
Starting model (for MR)	3fq3
RMSD bond length	0.014
RMSD bond angle	1.446
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.050	0.033	0.404
Number of reflections	68367	697	5016
<I/σ(I)>	12.91	30	2.6
Completeness [%]	95.6	85.4	95.2
Redundancy	2.9		3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.79	290	Internal tracking number 223591H12. Focus screen based on PACT D6. 100 mM MMT Buffer pH 9.79, 27.04 (%w/v) Polyethylene glycol 1500 BaheA00347aA1_PS00395 at 66.9 mg/ml., VAPOR DIFFUSION, SITTING DROP, temperature 290K