8JI7

Crystal structure of AetD in complex with 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	65.353, 65.353, 117.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.420 - 1.610
R-factor	0.22384
Rwork	0.221
R-free	0.27563
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.663
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	1.670
High resolution limit [Å]	1.610	3.470	1.610
Rmerge	0.037	0.027	0.623
Rmeas	0.042	0.031	0.689
Rpim	0.019	0.014	0.293
Total number of observations	313433
Number of reflections	63234	6241	6318
<I/σ(I)>	22.7
Completeness [%]	99.5	97.1	99.8
Redundancy	5	4.3	5.3
CC(1/2)	0.996	0.996	0.845

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