1CC1

CRYSTAL STRUCTURE OF A REDUCED, ACTIVE FORM OF THE NI-FE-SE HYDROGENASE FROM DESULFOMICROBIUM BACULATUM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM02
Synchrotron site	ESRF
Beamline	BM02
Temperature [K]	110
Detector technology	CCD
Collection date	1996-10
Spacegroup name	P 21 21 21
Unit cell lengths	110.390, 63.700, 99.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.150
Rwork	0.194
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2frv
RMSD bond length	0.011
RMSD bond angle	24.400 *
Data reduction software	CCP4
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	X-PLOR (3.857)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.180
High resolution limit [Å]	2.150	2.150
Rmerge	0.083 *	0.202 *
Total number of observations	201153 *
Number of reflections	36050
Completeness [%]	93.0	48.8
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.6 *		pH 6.2

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	drop	Tris-HCl	10 (mM)
3	1	drop	DDAO	2.1 (mM)
4	1	reservoir	PEG8000	19-22 (%(w/v))
5	1	reservoir	sodium chloride	0.1 (M)
6	1	reservoir	MES	0.1 (M)