6QFD

The complex structure of hsRosR-S4 (vng0258/RosR-S4)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.000030
Spacegroup name	P 1
Unit cell lengths	46.805, 83.995, 88.876
Unit cell angles	81.53, 86.18, 74.48

Refinement procedure

Resolution	44.585 - 2.133
R-factor	0.211
Rwork	0.210
R-free	0.23180
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).
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.585	2.356
High resolution limit [Å]	2.133	2.133
Rpim	0.037
Number of reflections	45836
<I/σ(I)>	10
Completeness [%]	89.4
Redundancy	3.7

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 S4 (DNA/hsRosR ratio = 1.45) appeared after 3 days in wells containing 2.94 M (NH4)2SO4, 40 mM MnCl2 and 0.02% azide.