29ON

Crystal structure of the staphylococcal efflux pump QacA in the inward open state in complex with nanobody 89

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	C 1 2 1
Unit cell lengths	188.304, 94.335, 98.306
Unit cell angles	90.00, 97.47, 90.00

Refinement procedure

Resolution	31.530 - 3.320
R-factor	0.2986
Rwork	0.297
R-free	0.32650
Structure solution method	MOLECULAR REPLACEMENT
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]	93.354	3.787
High resolution limit [Å]	3.320	3.320
Rmeas	0.356
Rpim	0.134
Number of reflections	17025	851
<I/σ(I)>	4.9
Completeness [%]	90.6
Redundancy	6.9
CC(1/2)	0.992	0.625

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)