29PX

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

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	2021-07-08
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	146.281, 169.861, 61.779
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	110.840 - 2.790
R-factor	0.32312
Rwork	0.321
R-free	0.35111
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.555
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	110.843	3.214
High resolution limit [Å]	2.789	2.789
Rpim	0.022	0.453
Number of reflections	14427	722
<I/σ(I)>	14.4
Completeness [%]	91.1
Redundancy	26.3
CC(1/2)	0.998	0.808

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)