9FD5

flavin reductase ThdF in complex with two bound FADs in space group P21

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 1 21 1
Unit cell lengths	59.150, 77.370, 75.490
Unit cell angles	90.00, 111.83, 90.00

Refinement procedure

Resolution	54.070 - 1.310
R-factor	0.117
Rwork	0.115
R-free	0.15290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.269
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]	70.070	1.370
High resolution limit [Å]	1.310	1.310
Rmerge	0.057	0.645
Rmeas	0.062	0.709
Rpim	0.023	0.287
Number of reflections	129944	6497
<I/σ(I)>	16.3	2.5
Completeness [%]	86.9	35.6
Redundancy	6.9	5.7
CC(1/2)	0.999	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	B11 Proplex (Molecular Dimensions); 0.1 M HEPES pH 7.0, 15 % (w/v) PEG 4000; 18 mg/mL ThdF (50 mM HEPES pH 7.0, 20 mM NaCl, 1 mM DTT), 1:1800 (mass ratio) elastase added; 300 nL protein + 300 nL reservoir