1N62

Crystal Structure of the Mo,Cu-CO Dehydrogenase (CODH), n-butylisocyanide-bound state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	110
Detector technology	CCD
Collection date	1999-07-14
Detector	MARRESEARCH
Wavelength(s)	1.05
Spacegroup name	P 21 21 21
Unit cell lengths	117.860, 130.019, 156.231
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.800 - 1.090
R-factor	0.144
Rwork	0.144
R-free	0.17300 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019 *
RMSD bond angle	1.892 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.800	1.110
High resolution limit [Å]	1.090	1.090
Rmerge	0.081 *
Total number of observations	3044532 *
Number of reflections	931603
Completeness [%]	94.5 *	93.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.3	281	Dobbek, H., (1999) Proc.Natl.Acad.Sci.USA, 96, 8884. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1		0.8 (M)
2	1	1		0.8 (M)
3	1	1	MPD	2 (%)
4	1	1	HEPES	100 (mM)	pH7.3