8QQ1

SpNOX dehydrogenase domain, mutant F397W in complex with Flavin adenine dinucleotide (FAD)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 41 21 2
Unit cell lengths	104.622, 104.622, 142.688
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.990 - 1.941
R-factor	0.1919
Rwork	0.190
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	CRANK2
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.944	1.974
High resolution limit [Å]	1.941	1.941
Rmerge	0.117	1.829
Rmeas	0.119
Rpim	0.023	0.372
Number of reflections	57719	2772
<I/σ(I)>	21.2	2.1
Completeness [%]	98.4	95.6
Redundancy	13.8	12.9
CC(1/2)	0.998	0.723

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Crystals Obtained at the HTX Facility, EMBL Grenoble 17% w/v PEG3350, 0.1M BIS-TRIS Propane pH6.5, 0.2M Sodium bromide. Automatic harvesting and cryocooling with CrystalDirect