8J4O

Crystal Structure of the Acinetobacter baumannii LysR family regulator AceR effector-binding domain with Spermidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2021-12-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 2
Unit cell lengths	76.795, 100.894, 55.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.850 - 1.970
R-factor	0.1919
Rwork	0.191
R-free	0.21740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.004
RMSD bond angle	0.686
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.108	2.000
High resolution limit [Å]	1.966	1.966
Rmerge	0.117	1.308
Rmeas	0.126	1.411
Rpim	0.046	0.522
Number of reflections	29903	1561
<I/σ(I)>	13.2	2
Completeness [%]	94.6	100
Redundancy	7.2
CC(1/2)	0.998	0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		290	1.5 M Ammonium sulfate, 0.1 M Tris-HCl pH8.5