3O0F

Crystal structure of a putative metal-dependent phosphoesterase (BAD_1165) from bifidobacterium adolescentis atcc 15703 at 1.94 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-01
Detector	ADSC QUANTUM 315
Spacegroup name	P 65
Unit cell lengths	103.341, 103.341, 54.744
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.748 - 1.940
R-factor	0.1613
Rwork	0.160
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.607
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.748	44.748	2.010
High resolution limit [Å]	1.940	4.170	1.940
Rmerge	0.167	0.064	0.799
Number of reflections	24784	2580	2431
<I/σ(I)>	12.54	30.6	2.6
Completeness [%]	99.6	99.8	97.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.71	277	24.0000% 2-methyl-2,4-pentanediol, 0.0200M calcium acetate, 0.1M sodium acetate pH 4.71, 0.005 M adenosine 5'-monophosphate, NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 277K