3E0F

Crystal structure of a putative metal-dependent phosphoesterase (bad_1165) from bifidobacterium adolescentis atcc 15703 at 2.40 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	2008-05-26
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 65
Unit cell lengths	102.460, 102.460, 54.170
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.579 - 2.400
R-factor	0.152
Rwork	0.149
R-free	0.20700
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.470
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]	29.579	29.579	2.490
High resolution limit [Å]	2.400	5.140	2.400
Rmerge	0.119	0.056	0.525
Number of reflections	12857	2541	2601
<I/σ(I)>		21.9	2.7
Completeness [%]	99.7	99.5	99.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	0.0200M CaCl2, 30.0000% MPD, 0.1M Acetate pH 4.6, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K