6YIZ

Crystal structure of PqsR (MvfR) ligand-binding domain in complex with triazolo-pyridine inverse agonist A

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	2017-10-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	109.810, 120.650, 113.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.320 - 2.163
R-factor	0.2058
Rwork	0.203
R-free	0.25970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7v
RMSD bond length	0.014
RMSD bond angle	1.593
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18rc4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.600	2.453
High resolution limit [Å]	2.160	2.163
Rmerge	0.113
Rmeas	0.118
Rpim	0.032
Number of reflections	20478	1023
<I/σ(I)>	15
Completeness [%]	93.6	73.9
Redundancy	13	2.1
CC(1/2)	0.999	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	150 mM MgCl2 1.180 M LiCl 0.1 M MES pH 6.2 10 mg/ml PqsR + 1.5 mM triazolo-pyridine inverse agonist A + 0.4 mM Ponceau 4 R