6Q7V

Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 11

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	2015-05-18
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	109.380, 119.310, 114.408
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.654 - 2.560
R-factor	0.2162
Rwork	0.215
R-free	0.24390
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4jvc
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.14rc1_3177)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.650	46.650	1.870
High resolution limit [Å]	1.830	8.960	1.830
Rmerge	0.240	0.022	1.369
Rmeas	0.252	0.023	1.919
Rpim	0.073	0.006	1.343
Total number of observations	641266
Number of reflections	56181	638	941
<I/σ(I)>	6.1
Completeness [%]	84.5	99.4	23.2
Redundancy	11.4	12.5	1.2
CC(1/2)	0.999	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.7	293	0.1 M MES (pH 5.7), 0.1 M NaH2PO4, 0.1 M K2HPO4, 2.4 M NaCl