8S5Y

High pH (8.0) as-isolated MSOX movie series dataset 40 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [14 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 PILATUS 6M-F
Wavelength(s)	0.775
Spacegroup name	P 63
Unit cell lengths	104.260, 104.260, 64.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.187 - 1.300
Rwork	0.118
R-free	0.14340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.834
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.660	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.163	1.791
Rmeas	0.184	2.049
Rpim	0.084	0.969
Number of reflections	98197	4872
<I/σ(I)>	11.5
Completeness [%]	100.0
Redundancy	9	7.6
CC(1/2)	0.998	0.410

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	100 mM Tris pH 7.3, 1.8 M Ammonium Sulphate