2YIV

NI,FE-CODH with n-butylisocyanate state

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	CCD
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	C 1 2 1
Unit cell lengths	112.700, 75.240, 71.220
Unit cell angles	90.00, 111.38, 90.00

Refinement procedure

Resolution	18.900 - 1.280
R-factor	0.1139
Rwork	0.112
R-free	0.14330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b53
RMSD bond length	0.015
RMSD bond angle	1.976
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.300
High resolution limit [Å]	1.280	1.280
Rmerge	0.050	0.440
Number of reflections	138376
<I/σ(I)>	14.57	2.64
Completeness [%]	97.2	82.2
Redundancy	3.7	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1