8S63

Low pH (5.5) as-isolated MSOX movie series dataset 3 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [1.71 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	2022-07-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.855
Spacegroup name	P 63
Unit cell lengths	103.990, 103.990, 64.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.049 - 1.170
Rwork	0.118
R-free	0.14210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.855
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]	52.480	1.190
High resolution limit [Å]	1.170	1.170
Rmerge	0.057	1.698
Rmeas	0.071	2.092
Rpim	0.040	1.191
Number of reflections	132306	6482
<I/σ(I)>	9.2
Completeness [%]	99.1
Redundancy	4.3	3.8
CC(1/2)	0.998	0.327

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