5OFC

Cu nitrite reductase serial data at varying temperatures 190K 21.65MGy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	190
Detector technology	PIXEL
Collection date	2015-12-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.99
Spacegroup name	P 21 3
Unit cell lengths	95.012, 95.012, 95.012
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.490 - 1.680
R-factor	0.19862
Rwork	0.197
R-free	0.22814
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i6k
RMSD bond length	0.014
RMSD bond angle	1.657
Data reduction software	XDS (VERSION Oct 15, 2015)
Data scaling software	Aimless (0.5.18)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.490	1.710
High resolution limit [Å]	1.680	1.680
Rpim	0.051	0.746
Number of reflections	32846
<I/σ(I)>	10.6	1
Completeness [%]	99.9	99.9
Redundancy	6.6	6
CC(1/2)	0.990	0.290

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