29OM

Crystal structure of the staphylococcal efflux pump QacA in the outward open state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-07
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	61.703, 74.214, 279.059
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.510 - 2.831
R-factor	0.311
Rwork	0.310
R-free	0.32800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.860
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (17-JUL-2025))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.766	3.028
High resolution limit [Å]	2.822	2.822
Number of reflections	26962	1348
<I/σ(I)>	9.4
Completeness [%]	92.4
Redundancy	13.3
CC(1/2)	0.999	0.552

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1M carboxylic acids (0.2M Sodium formate; 0.2M Ammonium acetate; 0.2M Sodium citrate tribasic dihydrate; 0.2M Sodium potassium tartrate tetrahydrate; 0.2M Sodium oxamate), 0.1M buffer system 1 (Imidazole; MES monohydrate) pH 6.5 and 50% precipitant mix 3 (40% v/v Glycerol; 20% w/v PEG 4000)