8S68

Low pH (5.5) as-isolated MSOX movie series dataset 20 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [11.4 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	2023-07-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.855
Spacegroup name	P 63
Unit cell lengths	104.300, 104.300, 64.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.204 - 1.660
Rwork	0.147
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.765
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]	52.204	1.690
High resolution limit [Å]	1.660	1.660
Rmerge	0.099	1.230
Rmeas	0.123	1.523
Rpim	0.071	0.876
Number of reflections	47245	2315
<I/σ(I)>	9.9
Completeness [%]	99.6
Redundancy	4.9	4.7
CC(1/2)	0.997	0.316

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	50 mM Hepes pH 5.5, 1.8 M Ammonium Sulphate