9FD4

flavin reductase ThdF in complex with two bound FADs in space group P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-10
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	47.790, 83.610, 157.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.290 - 1.140
R-factor	0.1219
Rwork	0.121
R-free	0.14180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.237
Data reduction software	XDS (BUILT=20220220)
Data scaling software	STARANISO (server release v3.351 25-Oct-2023)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.300	1.220
High resolution limit [Å]	1.140	1.140
Rmerge	0.088	2.190
Rmeas	0.089	2.242
Rpim	0.015	0.469
Number of reflections	188862	9443
<I/σ(I)>	21.5	1.9
Completeness [%]	82.4	22.5
Redundancy	35.2
CC(1/2)	0.999	0.624

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	D12 JCSG++ (Jena Bioscience); 40 mM KH2PO4, 20 % (v/v) glycerol, 16 % (w/v) PEG 8000; 18 mg/mL ThdF (50 mM HEPES pH 7.0, 20 mM NaCl, 1 mM DTT), 1:1800 (mass ratio) elastase added; 600 nL protein + 300 nL reservoir