6THF

Crystal structure of two-domain Cu nitrite reductase from Bradyrhizobium sp. ORS 375

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	P 21 3
Unit cell lengths	106.929, 106.929, 106.929
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.930 - 1.470
R-factor	0.1417
Rwork	0.141
R-free	0.15710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i6k
RMSD bond length	0.013
RMSD bond angle	1.667
Data reduction software	DIALS (1.10.4)
Phasing software	MOLREP (11.4.06)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	106.930	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.081	1.018
Rmeas	0.088	1.105
Rpim	0.034	0.428
Number of reflections	69285	3445
<I/σ(I)>	11.3	1.5
Completeness [%]	100.0	100
Redundancy	6.5	6.6
CC(1/2)	0.998	0.638

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	1.2 M ammonium sulfate, 0.05 M MES pH6.0