6GTK

Achromobacter cycloclastes copper nitrite reductase at pH 5.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-01
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	P 21 3
Unit cell lengths	95.470, 95.470, 95.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.190 - 1.500
R-factor	0.16111
Rwork	0.160
R-free	0.18496
RMSD bond length	0.013
RMSD bond angle	1.649
Data reduction software	XDS (20180126)
Data scaling software	Aimless (0.7.1)
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	8.190	1.530
High resolution limit [Å]	1.500	1.500
Rpim	0.036	0.506
Number of reflections	46462	2204
<I/σ(I)>	14.1	1.3
Completeness [%]	99.7	96.4
Redundancy	6.2	3.4
CC(1/2)	0.999	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293.15	1.2 M ammonium sulphate, 100 mM citrate buffer, pH 5.0