8JI3

Crystal structure of AetD in complex with 5,7-dibromo-L-tryptophan and two Fe2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-19
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9998
Spacegroup name	P 41
Unit cell lengths	65.497, 65.497, 117.118
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.440 - 1.780
R-factor	0.19585
Rwork	0.193
R-free	0.24361
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.591
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.840
High resolution limit [Å]	1.780	3.830	1.780
Rmerge	0.053	0.037	0.675
Rmeas	0.061	0.043	0.758
Rpim	0.030	0.022	0.341
Total number of observations	210445
Number of reflections	47258	4731	4708
<I/σ(I)>	15.7
Completeness [%]	99.7	98.5	100
Redundancy	4.5	3.7	4.8
CC(1/2)	0.991	0.997	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.01 M nickel chloride, 20% PEG 2000 MME, 0.1 M Tris, pH 8.5