8CAP

Crystal structure of dehydrogenase domain of Cylindrospermum stagnale NADPH-Oxidase 5 (NOX5) in complex with CB28

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	2021-10-01
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965459
Spacegroup name	P 1 21 1
Unit cell lengths	72.835, 88.222, 98.047
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.024 - 3.000
R-factor	0.2416
Rwork	0.239
R-free	0.29550
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.024	49.020	3.180
High resolution limit [Å]	3.000	9.000	3.000
Rmerge	0.254	0.060	1.631
Rmeas	0.284	0.067	2.011
Rpim	0.124	0.029	1.158
Total number of observations		4757	9151
Number of reflections	24161	959	3422
<I/σ(I)>	5.1	17.3	0.6
Completeness [%]	96.4	98.3	85.4
Redundancy	4.6	5	2.7
CC(1/2)	0.986	0.997	0.250

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	293	Hepes 0.1 mM pH 7.5, 0.3 M sodium nitrate, 0.3 M disodium hydrogen phosphate, 0.3 M ammonium sulfate, 20% (v/v) glycerol, 10% PEG4000