9HAO

BDM91531 inhibitor bound to the transmembrane domain of AcrB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.991800
Spacegroup name	P 21 21 21
Unit cell lengths	146.184, 161.143, 244.391
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.380 - 1.940
R-factor	0.2033
Rwork	0.202
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.606
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.380	2.009
High resolution limit [Å]	1.940	1.940
Number of reflections	421885	39235
<I/σ(I)>	10.22
Completeness [%]	99.1	93.4
Redundancy	14.1	14.5
CC(1/2)	0.999	0.406

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	290	0.05M ADA, pH 6.6, 0.19M ammonium sulfate, 9% PEG4000, 5% Glycerol, 0.0025M BDM91531