5OFF

Cu nitrite reductase serial data at varying temperatures RT 0.03MGy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	298
Detector technology	PIXEL
Collection date	2015-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8
Spacegroup name	P 21 3
Unit cell lengths	96.228, 96.228, 96.228
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.110 - 1.410
R-factor	0.16149
Rwork	0.160
R-free	0.18396
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i6k
RMSD bond length	0.014
RMSD bond angle	1.679
Data reduction software	XDS (VERSION Oct 15, 2015)
Data scaling software	Aimless (0.5.17)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.110	1.450
High resolution limit [Å]	1.410	1.410
Rpim	0.078	0.571
Number of reflections	57108
<I/σ(I)>	5.1	1.2
Completeness [%]	99.7	99.8
Redundancy	3.3	3.3
CC(1/2)	0.990	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	100 mM sodium citrate at pH 5.0 and ~1.7 M ammonium sulphate