4H41

Crystal structure of a putative alpha-L-fucosidase (BT_0435) from Bacteroides thetaiotaomicron VPI-5482 at 1.80 A resolution

Experimental procedure

Experimental method	SAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-22
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	53.670, 125.700, 80.010
Unit cell angles	90.00, 103.72, 90.00

Refinement procedure

Resolution	29.135 - 1.800
R-factor	0.1343
Rwork	0.133
R-free	0.15800
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	SHELX
Refinement software	BUSTER-TNT (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.135	29.135	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge		0.088	0.595
Total number of observations		14860	21739
Number of reflections	89110
<I/σ(I)>	12.7	30	2.1
Completeness [%]	93.6	98.1	60.5
Redundancy	12.7	13.6	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	40.0% polyethylene glycol 400, 5.0% polyethylene glycol 3000, 0.1M MES pH 6.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K