8DWZ

CA domain of VanSA histidine kinase, 7 keV data

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.7712
Spacegroup name	P 21 21 2
Unit cell lengths	69.830, 94.400, 29.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.140 - 2.210
R-factor	0.1862
Rwork	0.184
R-free	0.23250
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.793
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.140	2.330
High resolution limit [Å]	2.210	2.210
Rmerge	0.101	0.578
Rmeas	0.104	0.616
Rpim	0.023	0.206
Number of reflections	17544	1807
<I/σ(I)>	23.1
Completeness [%]	92.8
Redundancy	18.4
CC(1/2)	0.999	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	8.2	291	VanSA CA domain protein was at a concentration of 2.5 mg/mL in 20 mM Tris pH 7.8, 150 mM NaCl, supplemented with 2.5 mM AMP-PNP and 5 mM MgCl2. Protein and precipitant were mixed in a volume ratio of 1:2 and incubated under Als Oil at 291 K; the precipitant solution contained 75 mM bis-tris propane, 25 mM citric acid, pH 8.2, 20 mM CdCl2, and 25% (w/v) PEG 400.