3E38

CRYSTAL STRUCTURE OF A TWO-DOMAIN PROTEIN CONTAINING PREDICTED PHP-LIKE METAL-DEPENDENT PHOSPHOESTERASE (BVU_3505) FROM BACTEROIDES VULGATUS ATCC 8482 AT 2.20 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	2008-04-11
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	95.680, 117.820, 79.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.604 - 2.200
R-factor	0.175
Rwork	0.172
R-free	0.22500
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	1.786
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.604	29.604	2.280
High resolution limit [Å]	2.200	4.720	2.200
Rmerge	0.106	0.031	0.770
Number of reflections	45776	8827	8350
<I/σ(I)>	11.94	37	2
Completeness [%]	98.6	98.5	93.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	20.0000% Glycerol, 0.1600M Mg(oAc)2, 16.0000% PEG-8000, 0.1M Cacodylate pH 6.5, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K, VAPOR DIFFUSION, SITTING DROP