6Q7U

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-30
Detector	RAYONIX MX-225
Wavelength(s)	0.9184
Spacegroup name	P 65 2 2
Unit cell lengths	116.592, 116.592, 115.328
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.249 - 3.140
R-factor	0.2349
Rwork	0.233
R-free	0.27110
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4jvc
Data reduction software	XDS (XDSAPP)
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.14rc1_3177)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.250	46.250	3.360
High resolution limit [Å]	3.140	8.880	3.140
Rmerge	0.161	0.051	2.160
Rmeas	0.164	0.053	2.205
Rpim	0.035	0.012	0.444
Total number of observations	192919
Number of reflections	8549	449	1501
<I/σ(I)>	15.9
Completeness [%]	99.8	99.2	99.6
Redundancy	22.6	17.2	24.3
CC(1/2)	0.999	0.999	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	0.1 M Tris-HCl (pH 8.5), 50% (v/v) ethylene glycol, 0.2 M MgCl2, 0.1 M CsCl