4H08

Crystal structure of a putative hydrolase (BT3161) from Bacteroides thetaiotaomicron VPI-5482 at 1.80 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	PIXEL
Collection date	2012-02-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97975,0.91162,0.97916
Spacegroup name	P 31 2 1
Unit cell lengths	77.890, 77.890, 64.094
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.847 - 1.800
R-factor	0.1496
Rwork	0.147
R-free	0.19010
Structure solution method	MAD
RMSD bond length	0.013
RMSD bond angle	1.315
Data reduction software	XDS
Data scaling software	XSCALE (December 29, 2011)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.847		1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.104	0.039	0.578
Number of reflections	21120	4046	3686
<I/σ(I)>	9.98	27.6	2
Completeness [%]	99.4	99.5	97.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	277	5.00% Glycerol, 19.00% iso-Propanol, 19.00% PEG-4000, 0.1M Citrate pH 5.6, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K