8RYV

MSOX movie series dataset 10 (11.5 MGy) for nitrite bound BrJNiR (Cu containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 at pH 8.

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	104.300, 104.300, 64.470
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.204 - 1.450
Rwork	0.140
R-free	0.16430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.932
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.204	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.082	0.999
Rmeas	0.101	1.281
Rpim	0.058	0.785
Number of reflections	70743	2237
<I/σ(I)>	9.4
Completeness [%]	100.0
Redundancy	5.5	4.3
CC(1/2)	0.997	0.392

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