9SMZ

Structure of Staphylococcus aureus MarR-type repressor MhqR bound to MBQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-18
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.967697
Spacegroup name	P 21 21 21
Unit cell lengths	47.340, 73.640, 95.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.580 - 2.280
R-factor	0.242
Rwork	0.240
R-free	0.28280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.977
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.580	2.420
High resolution limit [Å]	2.280	2.280
Rmeas	0.239	0.827
Number of reflections	15743	2484
<I/σ(I)>	7.9	2.68
Completeness [%]	99.9	99.9
Redundancy	12.37
CC(1/2)	0.994	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	2 mM of protein was mixed with 10 mM 2-Methylhydroquinone in 20 mM HEPES pH 7.5, 200 mM NaCl and 20 mM KCl and mixed with 1.0-1.2 M tri-Sodium citrate 0.1 M Sodium HEPES pH 7.5 in a 1:1 and 1:2 ratio.