7QA3

Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound N-((2-(4-phenoxyphenyl)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	2017-09-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9780
Spacegroup name	C 2 2 21
Unit cell lengths	113.018, 122.610, 112.784
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.860 - 2.670
R-factor	0.2102
Rwork	0.208
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7v
RMSD bond length	0.012
RMSD bond angle	1.458
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	112.800	2.670
High resolution limit [Å]	2.670	2.670
Rpim	0.032	0.427
Number of reflections	14428	710
<I/σ(I)>	14.8	1.5
Completeness [%]	94.0
Redundancy	13.3
CC(1/2)	0.999	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.7 M Sodium chloride 15 %(v/v) Glycerol 85 mM Sodium acetate pH 4.6 Protein: 7.5 mg/ml Compound: 1.5 mM