3SGG

Crystal structure of a putative hydrolase (BT_2193) from Bacteroides thetaiotaomicron VPI-5482 at 1.25 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-25
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97941,0.97904
Spacegroup name	C 1 2 1
Unit cell lengths	161.915, 49.370, 71.359
Unit cell angles	90.00, 114.45, 90.00

Refinement procedure

Resolution	28.498 - 1.250
R-factor	0.1521
Rwork	0.151
R-free	0.17640
Structure solution method	MAD
RMSD bond length	0.014
RMSD bond angle	1.466
Data reduction software	XDS
Data scaling software	XSCALE (December 6, 2010)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.498	28.498	1.290
High resolution limit [Å]	1.250	2.690	1.250
Rmerge	0.041	0.020	0.501
Number of reflections	140636	25941	24531
<I/σ(I)>	10.5	32	1.6
Completeness [%]	97.3	92.5	97.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	20.00% polyethylene glycol 6000, 0.1M sodium citrate pH 5.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K