6QUA

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

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	47.279, 84.665, 90.400
Unit cell angles	81.91, 87.13, 75.61

Refinement procedure

Resolution	45.790 - 2.681
R-factor	0.2407
Rwork	0.238
R-free	0.28930
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 SG sequence.
RMSD bond length	0.004
RMSD bond angle	0.634
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]	45.790	2.839
High resolution limit [Å]	2.560	2.560
Rmerge	0.089
Number of reflections	22780
<I/σ(I)>	7.4
Completeness [%]	84.4
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	The complex crystallized from a buffer containing 20 mM HEPES, pH 7, 2 M KCl and 0.02% azide, DNA/hsRosR ratio = 1.83. 2.96 M (NH4)2SO4, 30 mM MnCl2 and 0.02% azide.