8RGB

High pH (8.0) nitrite-bound MSOX movie series dataset 5 of the copper nitrite reductase from Bradyrhizobium sp. ORS375 (two-domain) [3.4 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	2023-02-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.775
Spacegroup name	P 21 3
Unit cell lengths	107.240, 107.240, 107.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.390
R-factor	0.1131
Rwork	0.112
R-free	0.14291
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.938
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.960	1.410
High resolution limit [Å]	1.390	1.390
Rpim	0.030
Number of reflections	82513	4009
<I/σ(I)>	14.6	0.8
Completeness [%]	100.0	100
Redundancy	19	15
CC(1/2)	1.000	0.298

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