1C4A

BINDING OF EXOGENOUSLY ADDED CARBON MONOXIDE AT THE ACTIVE SITE OF THE FE-ONLY HYDROGENASE (CPI) FROM CLOSTRIDIUM PASTEURIANUM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-01-15
Detector	MACSCIENCE
Spacegroup name	P 21 21 2
Unit cell lengths	133.700, 84.000, 55.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.400
R-factor	0.199
Rwork	0.199
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1feh
RMSD bond length	2.540
RMSD bond angle	0.010
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.857)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.510
High resolution limit [Å]	2.400	2.400
Rmerge	0.068	0.181
Total number of observations	176088 *
Number of reflections	24218
Completeness [%]	90.0	74.5
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	4.6 *		pH 5.0

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	PEG4000	25 (%)
2	1	1	sodium acetate	0.1 (M)
3	1	1	ammonium acetate	0.2 (M)