8RGD

High pH (8.0) nitrite-bound MSOX movie series dataset 15 of the copper nitrite reductase from Bradyrhizobium sp. ORS375 (two-domain) [10.2 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	107.330, 107.330, 107.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.710
R-factor	0.15757
Rwork	0.156
R-free	0.18904
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.782
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	1.740
High resolution limit [Å]	1.710	1.710
Rpim	0.047
Number of reflections	44718	2338
<I/σ(I)>	11.7	0.8
Completeness [%]	100.0	100
Redundancy	19.8
CC(1/2)	0.999	0.293

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