7QAV

Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound N-((2-(4-cyclopropylphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine

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	2018-07-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	108.728, 121.152, 112.113
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.290 - 2.650
R-factor	0.2496
Rwork	0.248
R-free	0.28680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7v
RMSD bond length	0.014
RMSD bond angle	2.172
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.900	2.940
High resolution limit [Å]	2.650	2.650
Rpim		0.487
Number of reflections	10629	531
<I/σ(I)>	0.048	1.5
Completeness [%]	91.2
Redundancy	7.2
CC(1/2)	0.998	0.563

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.860 M LiCl 155 mM MgCl2 0.1 M MES pH 6.1 Protein: 6.5 mg/ml Compound: 2 mM Cryoprotectant: 20% 2,3-butanediol