4UDX

CO2 bound to cluster C of Ni,Fe-CO dehydrogenase at true-atomic resolution

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
Collection date	2013-06-12
Detector	RAYONICS
Spacegroup name	C 1 2 1
Unit cell lengths	112.516, 74.870, 71.075
Unit cell angles	90.00, 111.26, 90.00

Refinement procedure

Resolution	50.000 - 1.030
R-factor	0.132
R-free	0.15650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.046
RMSD bond angle	0.043
Data scaling software	XSCALE
Refinement software	SHELXL (14)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.110	1.070
High resolution limit [Å]	1.030	1.030
Rmerge	0.050	0.780
Number of reflections	264706
<I/σ(I)>	12.39	1.71
Completeness [%]	98.0	82.2
Redundancy	3.6	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8		PH 8.0