6OAQ

Crystal structure of a dual sensor histidine kinase in BeF3- bound state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.978
Spacegroup name	P 43 21 2
Unit cell lengths	73.526, 73.526, 253.591
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.285 - 2.540
R-factor	0.1955
Rwork	0.191
R-free	0.24070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w2z 4zyl
RMSD bond length	0.003
RMSD bond angle	0.947
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.081	1.108
Rmeas	0.088	0.450
Rpim	0.034	0.611
Number of reflections	21951	1790
<I/σ(I)>	28.54
Completeness [%]	99.8	81.4
Redundancy	5.8	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 3350, magnesium chloride, HEPES, Crystals grown in dark, Soaked in phosphorylation mimic solution containing BeSO4, NaF, MgCl2