8JI5

Crystal structure of AetD in complex with 5-bromo-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	2023-04-16
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9998
Spacegroup name	P 41
Unit cell lengths	65.633, 65.633, 117.313
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.770 - 2.010
R-factor	0.20909
Rwork	0.206
R-free	0.27333
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.515
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	2.080
High resolution limit [Å]	2.010	4.320	2.010
Rmerge	0.028	0.018	0.488
Rmeas	0.032	0.020	0.574
Rpim	0.016	0.009	0.298
Total number of observations	124247
Number of reflections	32155	3318	3018
<I/σ(I)>	23.1
Completeness [%]	97.6	99.3	92.5
Redundancy	3.9	4.4	3.3
CC(1/2)	0.998	0.999	0.822

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