6QH0

The complex structure of hsRosR-S5 (VNG0258H/RosR-S5)

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	2018-02-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	.975
Spacegroup name	P 1
Unit cell lengths	46.545, 83.109, 89.601
Unit cell angles	95.81, 95.50, 105.11

Refinement procedure

Resolution	44.569 - 2.436
R-factor	0.2407
Rwork	0.239
R-free	0.26760
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 S5 sequences
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]	44.570	2.730
High resolution limit [Å]	2.436	2.440
Number of reflections	29262
<I/σ(I)>	4.2
Completeness [%]	85.9
Redundancy	3.2

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 S5 (DNA/hsRosR ratio = 1.7) appeared after 3 days in wells containing 2.4 M (NH4)2SO4, 20 mM MnCl2 and 0.02% azide.