9HS0

Copper-containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-01-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.928190
Spacegroup name	P 21 3
Unit cell lengths	105.808, 105.808, 105.808
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.270 - 1.300
R-factor	0.09113
Rwork	0.090
R-free	0.10901
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.012
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.290	1.250
High resolution limit [Å]	1.190	1.190
Rmerge	0.048	0.203
Rmeas	0.051	0.253
Rpim	0.016	0.148
Total number of observations		26296
Number of reflections	121035	13033
<I/σ(I)>	20.2	2.2
Completeness [%]	95.0
Redundancy	7.7	2
CC(1/2)	0.999	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	289	0.1 M TRIS pH 8.0, 30% w/v PEG 400, 8-15 mg/mL BjNirK