8CB0

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.967700
Spacegroup name	P 3 2 1
Unit cell lengths	128.683, 128.683, 72.106
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	72.210 - 2.500
R-factor	0.21346
Rwork	0.213
R-free	0.22795
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8cak
RMSD bond length	0.013
RMSD bond angle	1.968
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASES
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.210	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.172	2.676
Rmeas	0.177	2.742
Rpim	0.039	0.592
Total number of observations		57425
Number of reflections	24102	2693
<I/σ(I)>	17.5	1.5
Completeness [%]	99.9
Redundancy	20.5	21.3
CC(1/2)	0.999	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	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