9VWV

Crystal structure of AetF-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	2024-07-20
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97621
Spacegroup name	P 21 21 21
Unit cell lengths	60.080, 75.036, 143.213
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.650 - 1.810
R-factor	0.19286
Rwork	0.190
R-free	0.25361
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.536
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	1.870
High resolution limit [Å]	1.810	3.900	1.810
Rmerge	0.054	0.037	0.494
Rmeas	0.062	0.044	0.565
Rpim	0.031	0.022	0.269
Total number of observations	246249
Number of reflections	59211	6100	5595
<I/σ(I)>	10.5
Completeness [%]	98.3	95.8	94.1
Redundancy	4.2	3.7	4.1
CC(1/2)	0.993	0.997	0.905

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-S523A (2 mM Trp, 5 mM DTT)