8ON3

NI,FE-CODH -320mV + CN state : 24 h Dioxygen Exposure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	110.920, 75.250, 70.870
Unit cell angles	90.00, 111.09, 90.00

Refinement procedure

Resolution	32.790 - 1.740
R-factor	0.188
Rwork	0.186
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.154
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.700	1.810
High resolution limit [Å]	1.740	1.740
Number of reflections	52565	4807
<I/σ(I)>	0.068
Completeness [%]	94.7
Redundancy	3.43
CC(1/2)	0.992	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.15	0.1M Bis-Tris pH 6.5, PEG 3350 10-18%, Ammonium sulphate 0.18M