7QA0

Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 1456

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-F
Wavelength(s)	1.00004
Spacegroup name	C 2 2 21
Unit cell lengths	109.131, 119.824, 114.033
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.570 - 2.670
R-factor	0.2385
Rwork	0.236
R-free	0.28090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7v
RMSD bond length	0.007
RMSD bond angle	0.970
Data reduction software	autoPROC (20190301)
Data scaling software	STARANISO
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.100	2.960
High resolution limit [Å]	2.670	2.670
Rpim	0.029	0.580
Number of reflections	10949	547
<I/σ(I)>	15.3	1.5
Completeness [%]	93.3
Redundancy	12.9
CC(1/2)	1.000	0.430

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.5 M LiCl 125 mM MgAcet 0.1 M MES pH 6.6 Protein: 6.5 mg/ml Compound: 2 mM Cryoprotectant: 20% 2,3-butanediol