6QIL

The complex structure of hsRosR-S1 (VNG0258H/RosR-S1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 1
Unit cell lengths	46.824, 84.304, 89.372
Unit cell angles	96.24, 93.75, 106.98

Refinement procedure

Resolution	44.548 - 2.000
R-factor	0.2089
Rwork	0.207
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	The starting model for molecular replacement was VNG0258H/RosR (from KCl; PDB code 6FDH) and a DNA model derived from Mycobacterium tuberculosis MosR (PDB code 4FX4) but with the S1 sequence.
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_3338)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.548	2.124
High resolution limit [Å]	1.880	1.880
Rpim	0.029
Number of reflections	57497
<I/σ(I)>	11.7
Completeness [%]	90.9
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	The complex crystallized from a buffer containing 20 mM HEPES, pH 7, 2 M KCl and 0.02% azide. Crystals grown with S1 (DNA/hsRosR ratio = 1.46) appeared after 3 days in wells containing 2.77 M (NH4)2SO4, 50 mM MnCl2 and 0.02% azide.