9EVM

High pH (8.0) nitrite-bound MSOX movie series dataset 30 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [20.7 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)	0.77491
Spacegroup name	P 63
Unit cell lengths	104.560, 104.560, 64.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.002 - 1.800
Rwork	0.152
R-free	0.18330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.707
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	REFMAC (5.8.0425)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.280	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.133	1.230
Rmeas	0.165	1.518
Rpim	0.095	0.873
Number of reflections	37438	2237
<I/σ(I)>	6.8
Completeness [%]	100.0
Redundancy	5.6	5.7
CC(1/2)	0.995	0.365

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