8RFU

Low pH (5.5) nitrite-bound MSOX movie series dataset 40 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [24.4 MGy] - water ligand + decarboxylated AspCAT (final)

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	104.520, 104.520, 64.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.180
R-factor	0.18757
Rwork	0.186
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.753
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.260	2.250
High resolution limit [Å]	2.180	2.180
Rpim	0.085	0.844
Number of reflections	21133	1822
<I/σ(I)>	6.3	1.2
Completeness [%]	99.9	100
Redundancy	5.5	5.6
CC(1/2)	0.993	0.320

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