4HET

Crystal structure of a putative glycoside hydrolase (BT3745) from Bacteroides thetaiotaomicron VPI-5482 at 2.10 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-09
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 61
Unit cell lengths	180.385, 180.385, 63.752
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.522 - 2.100
R-factor	0.1797
Rwork	0.178
R-free	0.20730
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.611
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	SOLVE
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.522	29.522	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge		0.055	0.838
Total number of observations		5413	38786
Number of reflections	69380
<I/σ(I)>	11.4	12.2	2.4
Completeness [%]	100.0	95.6	100
Redundancy	7.6	6.8	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.20M magnesium nitrate, 20.00% polyethylene glycol 3350, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K