3HBZ

Crystal structure of a putative glycoside hydrolase (bt_2081) from bacteroides thetaiotaomicron vpi-5482 at 2.05 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	2009-02-19
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 32 2 1
Unit cell lengths	94.551, 94.551, 107.812
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.748 - 2.050
R-factor	0.16
Rwork	0.159
R-free	0.19100
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	1.597
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0053)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.748	29.750	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.091	0.058	0.748
Total number of observations		3969	13038
Number of reflections	35437
<I/σ(I)>	16.7	51.9	1.8
Completeness [%]	99.9	97.3	99.9
Redundancy	7.6	8.9	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.33	277	42.0000% polyethylene glycol 600, 0.2500M calcium acetate, 0.1M sodium cacodylate pH 6.33, NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 277K