9VWW

Crystal structure of AetF-V220I/S523A in complex with FAD and L-tryptophan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 07A
Synchrotron site	NSRRC
Beamline	TPS 07A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-23
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97621
Spacegroup name	P 21 21 21
Unit cell lengths	60.234, 75.423, 143.764
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.780 - 2.320
R-factor	0.22228
Rwork	0.218
R-free	0.29491
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.440
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	2.400
High resolution limit [Å]	2.320	4.990	2.320
Rmerge	0.092	0.048	0.617
Rmeas	0.107	0.059	0.703
Rpim	0.052	0.033	0.331
Total number of observations	124595
Number of reflections	28435	2833	2865
<I/σ(I)>	6.9
Completeness [%]	98.1	91.4	99.9
Redundancy	4.4	3.3	4.3
CC(1/2)	0.996	0.996	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% PEG 6000, 100 mM Tris pH 8.0, 10 mg/mL AetF-V220I/S523A (2 mM Trp, 5 mM DTT)