9FD6

flavin reductase ThdF in complex with NAD and FAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	47.760, 83.480, 159.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.740 - 1.430
R-factor	0.1477
Rwork	0.146
R-free	0.18220
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.959
Data reduction software	XDS (BUILT=20220820)
Data scaling software	STARANISO (server release v3.351 25-Oct-2023)
Phasing software	PHENIX (1.21_5207)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.920	1.550
High resolution limit [Å]	1.430	1.430
Rmerge	0.095	1.901
Rmeas	0.098	1.974
Rpim	0.027	0.529
Number of reflections	95935	4797
<I/σ(I)>	14.9	1.5
Completeness [%]	80.3	18.6
Redundancy	13.5	13.8
CC(1/2)	0.999	0.594

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; soaking with 250 nL 100 mM NADH and 250 nL 500 mM dithionite