7KK0

Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to Catechol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	F 2 2 2
Unit cell lengths	54.719, 113.639, 115.049
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.320 - 1.500
R-factor	0.1843
Rwork	0.183
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kfo
RMSD bond length	0.008
RMSD bond angle	1.071
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.320	1.554
High resolution limit [Å]	1.500	1.500
Number of reflections	28832	2849
<I/σ(I)>	19.52
Completeness [%]	99.8
Redundancy	2
CC(1/2)	1.000	0.743

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Ammonium Sulfate, 0.1 M HEPES: NaOH, pH 7.5, 25 % (w/v) PEG 3350