3O8S

Crystal structure of an ADP-ribose pyrophosphatase (SSU98_1448) from STREPTOCOCCUS SUIS 89-1591 at 2.27 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-08
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 43 2 2
Unit cell lengths	64.780, 64.780, 108.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.970 - 2.270
R-factor	0.1931
Rwork	0.191
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	Rosetta
Refinement software	BUSTER-TNT (BUSTER 2.8.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.970		2.350
High resolution limit [Å]	2.270	4.870	2.270
Rmerge	0.050	0.024	0.761
Number of reflections	10944	1961	1982
<I/σ(I)>	17.09	45.7	2.3
Completeness [%]	97.7	94	98.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	50.0% ethylene glycol, 5.0% polyethylene glycol 1000, 0.1M sodium acetate pH 4.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K