5FLE

High resolution NI,FE-CODH-320 mV with CN state

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	CCD
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	112.216, 75.511, 71.132
Unit cell angles	90.00, 111.53, 90.00

Refinement procedure

Resolution	66.170 - 1.230
R-factor	0.1227
Rwork	0.121
R-free	0.15321
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b53
RMSD bond length	0.017
RMSD bond angle	1.940
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.760	1.240
High resolution limit [Å]	1.230	1.230
Rmerge	0.060	0.620
Number of reflections	159430
<I/σ(I)>	14.55
Completeness [%]	99.4	98.5
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8		15% PEG 3350, 0.2 M AMMONIUM SULFATE, 0.1 M BIS-TRIS PH 6.5,