5I6N

Crystal Structure of Copper Nitrite Reductase at 100K after 11.73 MGy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97
Spacegroup name	P 21 3
Unit cell lengths	95.192, 95.192, 95.192
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.600 - 1.220
R-factor	0.132
Rwork	0.130
R-free	0.16520
RMSD bond length	0.014
RMSD bond angle	1.677
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.570	42.570	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.040	0.022	1.261
Rmeas	0.045	0.025	1.455
Rpim	0.021	0.011	0.710
Total number of observations	356830	2401	17287
Number of reflections	86878
<I/σ(I)>	16.7	75.4	1.1
Completeness [%]	97.5	87.1	99.7
Redundancy	4.1	4.7	3.9
CC(1/2)	0.999	0.998	0.485

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	1.7 M Ammonium Sulphate, 0.1 M Sodium Acetate pH 4.5