6TPR

PqsR (MvfR) bound to inhibitory compound 40

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	P 65 2 2
Unit cell lengths	118.754, 118.754, 115.242
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	115.240 - 3.200
Rwork	0.207
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q7w 4jvc
RMSD bond length	0.004
RMSD bond angle	1.289
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	115.242	3.420
High resolution limit [Å]	3.200	3.200
Rmerge	0.234	1.392
Number of reflections	8390	1466
<I/σ(I)>	6.6
Completeness [%]	99.9	99.7
Redundancy	13.5	14
CC(1/2)	0.980	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	100 mM Sodium citrate, 200 mM Ammonium acetate, 3% (v/v) MPD