9FPO

Ni,Fe-CODH : Eu(II)-reduced pH 6.0 + CO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-02
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	112.208, 75.363, 71.119
Unit cell angles	90.00, 111.39, 90.00

Refinement procedure

Resolution	33.110 - 1.030
R-factor	0.1278
Rwork	0.127
R-free	0.14540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.453
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.21_5207: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.380	1.060
High resolution limit [Å]	1.030	1.030
Rmerge	0.092
Rmeas	0.099
Number of reflections	273224	27175
<I/σ(I)>	9.3
Completeness [%]	100.0
Redundancy	6.6
CC(1/2)	0.999	0.427

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291.15	0.1M HEPES pH 7.5, PEG 2000MME 14-18%