3I04

Cyanide-bound structure of bifunctional carbon monoxide dehydrogenase/acetyl-CoA synthase from Moorella thermoacetica, cyanide-bound C-cluster

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-08-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	99.830, 136.768, 141.611
Unit cell angles	101.23, 109.18, 103.87

Refinement procedure

Resolution	48.390 - 2.150
R-factor	0.17432
Rwork	0.172
R-free	0.22072
Structure solution method	Rigid body refinement from previously solved structure
Starting model (for MR)	1mjg
RMSD bond length	0.019
RMSD bond angle	1.650
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.051	0.167
Number of reflections	346767
<I/σ(I)>	25.911	6.8
Completeness [%]	96.3	86.6
Redundancy	3.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	298	8% PEG MME 5000, 20% glycerol 200 mM calcium acetate, 100 mM Pipes, pH 6.5, 2 mM dithiothreitol, VAPOR DIFFUSION, SITTING DROP, temperature 298K