8S64

Low pH (5.5) as-isolated MSOX movie series dataset 10 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [5.7 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	2022-07-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.855
Spacegroup name	P 63
Unit cell lengths	104.220, 104.220, 64.720
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.164 - 1.420
Rwork	0.146
R-free	0.17100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.905
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]	52.164	1.440
High resolution limit [Å]	1.420	1.420
Rmerge	0.063	1.487
Rmeas	0.078	1.819
Rpim	0.045	1.018
Number of reflections	75045	3762
<I/σ(I)>	10.8
Completeness [%]	99.5
Redundancy	4.6	3.8
CC(1/2)	0.998	0.338

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