8DIK

Redox properties and PAS domain structure of the E. coli Energy Sensor Aer indicate a multi-state sensing mechanism

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.968
Spacegroup name	P 1 21 1
Unit cell lengths	24.592, 62.947, 78.013
Unit cell angles	90.00, 89.96, 90.00

Refinement procedure

Resolution	48.989 - 2.400
R-factor	0.2612
Rwork	0.254
R-free	0.27560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold Prediction with FAD coordinates from 2GJ3
RMSD bond length	0.003
RMSD bond angle	0.523
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.990	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.168
Number of reflections	9349	420
<I/σ(I)>	11
Completeness [%]	99.4
Redundancy	6.4
CC(1/2)	0.976	0.717

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	50% (w/v) PEG-3000, 100 mM Tris pH 7.00, 150 mM NaCl, 20% Glycerol