3HI0

Crystal structure of Putative exopolyphosphatase (17739545) from AGROBACTERIUM TUMEFACIENS str. C58 (Dupont) at 2.30 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-23
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97895,0.97835
Spacegroup name	P 21 21 21
Unit cell lengths	56.327, 66.302, 329.654
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.722 - 2.300
R-factor	0.188
Rwork	0.186
R-free	0.23300
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.387
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.722	29.722	2.380
High resolution limit [Å]	2.300	4.930	2.300
Rmerge	0.039	0.022	0.327
Number of reflections	54859	9930	9188
<I/σ(I)>	13.1	32.9	2.1
Completeness [%]	94.4	91.6	89.1
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277	10.0000% MPD, 0.1M Acetate pH 5.0, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K