3VA6

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-21
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97908
Spacegroup name	P 41 21 2
Unit cell lengths	87.883, 87.883, 430.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.860 - 2.800
R-factor	0.21945
Rwork	0.216
R-free	0.27395
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ott
RMSD bond length	0.011
RMSD bond angle	1.482
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.117	0.050	0.442
Number of reflections	39798
<I/σ(I)>	7.3
Completeness [%]	92.2	85.7	94.4
Redundancy	6.3	8	4.3

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