1MJG

CRYSTAL STRUCTURE OF BIFUNCTIONAL CARBON MONOXIDE DEHYDROGENASE/ACETYL-COA SYNTHASE(CODH/ACS) FROM MOORELLA THERMOACETICA (F. CLOSTRIDIUM THERMOACETICUM)

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
Detector	ADSC QUANTUM 4
Wavelength(s)	1.2000
Spacegroup name	P 1
Unit cell lengths	99.749, 136.973, 141.532
Unit cell angles	101.45, 109.05, 103.94

Refinement procedure

Resolution	20.000 - 2.200
Rwork	0.215
R-free	0.25200 *
Structure solution method	MAD and Molecular Replacement
Starting model (for MR)	1jqk
RMSD bond length	0.010 *
RMSD bond angle	1.445 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXD
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.093 *	0.390 *
Total number of observations	1031478 *
Number of reflections	313013
<I/σ(I)>	12
Completeness [%]	95.1	91.3
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6 *	298	8 % PEG monomethyl ether 5000, 20% Glycerol, 200 mM Calcium Acetate, 100 mM PIPES pH 6.5, 2 mM dithioerythritol, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	40-60 (mg/ml)
2	1	drop	Tris	50 (mM)	pH7.6
3	1	reservoir	PEG5000 MME	8 (%)
4	1	reservoir	glycerol	20 (%)
5	1	reservoir	cacodylate acetate	200 (mM)
6	1	reservoir	PIPES	100 (mM)	pH6.5
7	1	reservoir	dithioerythritol	2 (mM)