8JI4

Crystal structure of AetD in complex with 5-bromo-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	2023-04-16
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9998
Spacegroup name	P 41
Unit cell lengths	65.417, 65.417, 116.617
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.390 - 1.670
R-factor	0.17359
Rwork	0.172
R-free	0.20661
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.719
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	1.730
High resolution limit [Å]	1.670	3.590	1.670
Rmerge	0.056	0.047	0.465
Rmeas	0.065	0.054	0.526
Rpim	0.032	0.026	0.244
Total number of observations	241083
Number of reflections	56389	5649	5623
<I/σ(I)>	14.4
Completeness [%]	99.7	98.4	100
Redundancy	4.3	4	4.6
CC(1/2)	0.996	0.996	0.862

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