5I6P

Crystal Structure of Copper Nitrite Reductase at 100K after 27.60 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
Collection date	2013-12-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97
Spacegroup name	P 21 3
Unit cell lengths	95.303, 95.303, 95.303
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.600 - 1.560
R-factor	0.1795
Rwork	0.179
R-free	0.19480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.575
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]	42.620	42.620	1.590
High resolution limit [Å]	1.560	8.540	1.560
Rmerge	0.051	0.027	1.092
Rmeas	0.057	0.030	1.253
Rpim	0.026	0.013	0.602
Total number of observations	164926	1019	8372
Number of reflections	39170
<I/σ(I)>	14.3	59.3	1.3
Completeness [%]	95.7	85.4	97.8
Redundancy	4.2	4.4	4.2
CC(1/2)	0.999	0.998	0.514

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