8JZ4

Crystal structure of AetF in complex with FAD and 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 21 21 21
Unit cell lengths	58.608, 75.937, 144.239
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.510 - 2.080
R-factor	0.19346
Rwork	0.190
R-free	0.26087
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.499
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	2.150
High resolution limit [Å]	2.080	4.470	2.080
Rmerge	0.057	0.033	0.533
Rmeas	0.066	0.038	0.615
Rpim	0.033	0.019	0.301
Total number of observations	149739
Number of reflections	39188	4166	3744
<I/σ(I)>	11
Completeness [%]	97.5	97.6	94.8
Redundancy	3.8	3.7	3.8
CC(1/2)	0.998	0.998	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% PEG 6000, 0.1 M Tris pH 8.0, 8 mg/mL AetF (5 mM 5-Br-Trp, 5 mM DTT)