5BWJ

Structural characterization and modeling of the Borrelia burgdorferi hybrid histidine kinase Hk1 periplasmic sensor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97910
Spacegroup name	P 1 21 1
Unit cell lengths	58.300, 62.853, 111.808
Unit cell angles	90.00, 101.32, 90.00

Refinement procedure

Resolution	37.660 - 2.054
R-factor	0.1945
Rwork	0.193
R-free	0.22060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.641
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.660	2.105
High resolution limit [Å]	2.050	2.054
Rmerge		0.554
Number of reflections	49534
<I/σ(I)>	8.82	1.79
Completeness [%]	99.5	99.03
Redundancy	3.3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	296	D1 samples were concentrated to 1.7 mg/ml in 50 mM Tris (pH 7.5), 50 mM NaCl and 1 mM Tris (2-carboxyethyl) phosphine (TCEP). Crystals grown in 0.1M Tris-HCl (pH 8.0), 0.1 M Mg(NO3)2 and 18% PEG 20,000 equilibrated by hanging drop