8S69

Low pH (5.5) as-isolated MSOX movie series dataset 40 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [22.8 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	104.290, 104.290, 64.790
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.199 - 1.780
Rwork	0.156
R-free	0.19280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.666
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]	52.650	1.820
High resolution limit [Å]	1.780	1.780
Rmerge	0.137	1.316
Rmeas	0.170	1.637
Rpim	0.099	0.948
Number of reflections	38372	2165
<I/σ(I)>	8.5
Completeness [%]	99.6
Redundancy	4.9	5
CC(1/2)	0.994	0.314

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