8RFV

High pH (8.0) as-isolated MSOX movie series dataset 1 of the copper nitrite reductase from Bradyrhizobium sp. ORS375 (two-domain) [0.41 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	107.070, 107.070, 107.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 - 1.310
R-factor	0.14051
Rwork	0.139
R-free	0.17263
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.901
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.850	1.330
High resolution limit [Å]	1.310	1.310
Rpim	0.044	0.723
Number of reflections	97962	4817
<I/σ(I)>	9.1	1.1
Completeness [%]	100.0	100
Redundancy	12.1	10.2
CC(1/2)	0.997	0.997

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