3OTT

Crystal Structure of the extracellular domain of the putative one component system BT4673 from B. thetaiotaomicron

Experimental procedure

Experimental method	SAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Wavelength(s)	1.25441
Spacegroup name	P 41 21 2
Unit cell lengths	88.173, 88.173, 432.956
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.270 - 2.300
R-factor	0.1974
Rwork	0.195
R-free	0.25330
Structure solution method	SAD
RMSD bond length	0.020
RMSD bond angle	1.766
Data scaling software	XSCALE
Phasing software	SHELXS
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]		89.800	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.132	0.016	0.016
Number of reflections	194236	2377	8048
<I/σ(I)>	11.9	60	0.6
Completeness [%]	89.8	98.3	50.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	293	5% PEGMME 2K, 10% tascimate acid pH7.0 plus 0.1 M cacodylate buffer pH5.5, vapor diffusion, temperature 293K
1	VAPOR DIFFUSION	5.5	293	5% PEGMME 2K, 10% tascimate acid pH7.0 plus 0.1 M cacodylate buffer pH5.5, vapor diffusion, temperature 293K