8ON1

NI,FE-CODH -600mV state : 4 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	2016-11-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	112.410, 75.360, 71.350
Unit cell angles	90.00, 111.44, 90.00

Refinement procedure

Resolution	35.300 - 1.370
R-factor	0.1268
Rwork	0.126
R-free	0.16790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.458
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]	40.850	1.420
High resolution limit [Å]	1.370	1.370
Number of reflections	114390	10948
<I/σ(I)>	0.123
Completeness [%]	97.9
Redundancy	3.73
CC(1/2)	0.999	0.625

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