8CAK

Crystal structure of dehydrogenase domain of Cylindrospermum stagnale NADPH-Oxidase 5 (NOX5) in complex with M41

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-01
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.000002
Spacegroup name	P 3 2 1
Unit cell lengths	127.476, 127.476, 71.944
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.750 - 2.670
R-factor	0.2039
Rwork	0.202
R-free	0.24450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.935
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.760	47.700	2.800
High resolution limit [Å]	2.670	8.000	2.670
Rmerge	0.198	0.045	1.800
Rmeas	0.207	0.047	1.000
Rpim	0.061	0.014	0.554
Number of reflections	19417	588	2463
<I/σ(I)>	11.4
Completeness [%]	99.6	99.4	97
Redundancy	11.3	10.4	11.4
CC(1/2)	0.997	0.999	0.625

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293	0.3 M diethylene glycol; 0.3 M triethylene glycol, 0.3 M tetraethylene glycol, 0.3 M pentaethylene glycol, Tris-HCl 0.1 M pH 8.0, 20% (v/v) ethylene glycol, 10% (w/v) PEG8000