8JI2

Crystal structure of AetD in complex with 5,7-dibromo-L-tryptophan

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	65.227, 65.227, 116.859
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.640 - 1.750
R-factor	0.17372
Rwork	0.171
R-free	0.21945
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.673
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	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.043	0.030	0.648
Rmeas	0.049	0.035	0.730
Rpim	0.024	0.018	0.333
Total number of observations	209153
Number of reflections	48871	4917	4905
<I/σ(I)>	18.9
Completeness [%]	99.7	98.6	100
Redundancy	4.3	3.7	4.6
CC(1/2)	0.999	0.998	0.808

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