7Q6N

Structure of WrbA from Salmonella Typhimurium bound to ME0052

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-20
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	92.160, 92.810, 93.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.980 - 2.330
R-factor	0.1667
Rwork	0.165
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2r96
RMSD bond length	0.014
RMSD bond angle	1.504
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.980	2.400
High resolution limit [Å]	2.330	2.340
Rmeas	0.147	0.779
Rpim	0.040	0.208
Number of reflections	66323	2525
<I/σ(I)>	17	3.8
Completeness [%]	100.0	100
Redundancy	13.3
CC(1/2)	0.992	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	293	8 % (v/v) Tacsimate pH 8, 20 % (w/v) polyethylene glycol 3350