8RFX

High pH (8.0) as-isolated MSOX movie series dataset 5 of the copper nitrite reductase from Bradyrhizobium sp. ORS375 (two-domain) [2.05 MGy]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.775
Spacegroup name	P 21 3
Unit cell lengths	107.210, 107.210, 107.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 - 1.400
R-factor	0.16326
Rwork	0.162
R-free	0.18848
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.088
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.770	1.420
High resolution limit [Å]	1.400	1.400
Rpim	0.045	0.751
Number of reflections	80740	4102
<I/σ(I)>	9.2	1.1
Completeness [%]	100.0	100
Redundancy	12.5	10.5
CC(1/2)	0.997	0.312

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.05 M HEPES pH 5.5, 1.8 M Ammonium Sulphate