9OF4

Structure of the Acinetobacter baumannii Response Regulator PmrA Receiver Domain M12I Mutation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 1 21 1
Unit cell lengths	38.575, 59.450, 93.930
Unit cell angles	90.00, 90.07, 90.00

Refinement procedure

Resolution	38.570 - 2.080
R-factor	0.2266
Rwork	0.222
R-free	0.27860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.543
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.110
High resolution limit [Å]	2.070	2.070
Rmerge	0.131	0.444
Rmeas	0.149	0.518
Rpim	0.069	0.260
Number of reflections	107064	1205
<I/σ(I)>	25.693	4.723
Completeness [%]	96.3	93.3
Redundancy	4.3	3.4
CC(1/2)	0.986	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1M Bis-Tris pH 6.5, 0.2 M MgCl2, 25% PEG 3350