8JI6

Crystal structure of AetD in complex with 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	65.289, 65.289, 116.145
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.590 - 1.900
R-factor	0.1767
Rwork	0.174
R-free	0.22661
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.477
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	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.028	0.016	0.499
Rmeas	0.032	0.019	0.587
Rpim	0.016	0.009	0.303
Total number of observations	127416
Number of reflections	37037	3749	3756
<I/σ(I)>	20.7
Completeness [%]	96.1	95.9	97.4
Redundancy	3.4	4.2	3.4
CC(1/2)	0.999	0.998	0.827

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