7NBW

Crystal structure of PqsR (MvfR) ligand-binding domain in complex with a pyridin agonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-04
Detector	DECTRIS PILATUS3 X CdTe 2M
Wavelength(s)	0.47690
Spacegroup name	P 65 2 2
Unit cell lengths	121.386, 121.386, 114.839
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.620 - 2.280
R-factor	0.2458
Rwork	0.244
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7v
RMSD bond length	0.004
RMSD bond angle	0.949
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19rc5_4047)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	105.124	2.500
High resolution limit [Å]	2.280	2.280
Rpim	0.016	0.667
Number of reflections	15066	753
<I/σ(I)>	33.9	1.9
Completeness [%]	95.9	86.8
Redundancy	56.4
CC(1/2)	1.000	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	198mM MgCl2 34.7% MPD 0.1M Tris pH 7.25 10mg/ml PqsR + 1.5 mM 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE 0.39 mM Amaranth (CAS 915-67-3) Cryo: + 20% 2,3- RR- Butandiol