8ON0

NI,FE-CODH -600mV state : 90 min 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	112.599, 74.705, 71.157
Unit cell angles	90.00, 111.37, 90.00

Refinement procedure

Resolution	37.350 - 1.290
R-factor	0.1316
Rwork	0.131
R-free	0.15730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.092
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]	40.730	1.330
High resolution limit [Å]	1.290	1.290
Number of reflections	131418	12045
<I/σ(I)>	0.095
Completeness [%]	95.0
Redundancy	3.81
CC(1/2)	0.998	0.476

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