7P4U

Crystal structure of PqsR (MvfR) ligand-binding domain in complex with 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE

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	2019-02-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1
Spacegroup name	P 65 2 2
Unit cell lengths	120.319, 120.319, 115.201
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	60.160 - 2.740
R-factor	0.2476
Rwork	0.246
R-free	0.27490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7v
RMSD bond length	0.005
RMSD bond angle	0.806
Data reduction software	AutoProcess
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.199	2.985
High resolution limit [Å]	2.740	2.740
Rmerge	0.090	3.587
Number of reflections	9271	464
<I/σ(I)>	32.6
Completeness [%]	95.2
Redundancy	36.2
CC(1/2)	1.000	0.610

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% MPD, 30mM magnesium formate,120 mM Lithium citrate, 100mM MES pH 5.6, 10mg/ml PqsR + 1mM 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE Cryo: + 20% MPD