6Q7W

Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 20

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-04
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0000
Spacegroup name	P 65 2 2
Unit cell lengths	121.218, 121.218, 114.555
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.718 - 2.820
R-factor	0.2325
Rwork	0.231
R-free	0.26200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4jvc
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHENIX
Refinement software	PHENIX (1.14rc1_3177)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.720	47.720	2.970
High resolution limit [Å]	2.820	8.920	2.820
Rmerge	0.127	0.017	1.983
Rmeas	0.130	0.017	2.023
Rpim	0.026	0.004	0.401
Number of reflections	12501	474	1764
<I/σ(I)>	28.7
Completeness [%]	99.9	99.3	99.8
Redundancy	23.9	21.6	25.1
CC(1/2)	1.000	1.000	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	0.085 M tri-sodium citrate (pH 5.6), 29.8% (v/v) 2-methyl-2-propanol, 15% (v/v) glycerol