8RFS

Low pH (5.5) nitrite-bound MSOX movie series dataset 11 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [6.71 MGy] - water ligand

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	2022-07-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.855
Spacegroup name	P 63
Unit cell lengths	104.450, 104.450, 64.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.540
R-factor	0.14664
Rwork	0.145
R-free	0.17173
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.934
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.230	1.570
High resolution limit [Å]	1.540	1.540
Rpim	0.034	0.764
Number of reflections	59250	2854
<I/σ(I)>	11	1
Completeness [%]	99.8	98.6
Redundancy	5.4	4.6
CC(1/2)	0.999	0.344

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	293	0.1 M Tris pH 7.3, 1.8 M Ammonium SUlphate