7R3H

PROSS optimitzed variant of RhlR (75 mutations) in complex with native autoinducer C4-HSL

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	2020-03-13
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	87.952, 91.560, 117.329
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.370 - 3.490
R-factor	0.225
Rwork	0.223
R-free	0.26970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	predicted structure of RhlR with phyre2
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.20-4459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.180	72.180	3.680
High resolution limit [Å]	3.490	11.040	3.490
Rmerge	0.350	0.060	1.459
Rmeas	0.365	0.063	1.516
Rpim	0.101	0.018	0.409
Total number of observations	161488	5258	24322
Number of reflections	12584	462	1804
<I/σ(I)>	8	26.7	2.5
Completeness [%]	100.0	99.7	100
Redundancy	12.8	11.4	13.5
CC(1/2)	0.995	0.998	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M NaSCN, 20 % (w/v) PEG 3350 3.5 mg/ml protein Cryoprotectant: 10 % (v/v) (2R,3R) -(-)-2,3-Butanediol