1FRF

CRYSTAL STRUCTURE OF THE NI-FE HYDROGENASE FROM DESULFOVIBRIO FRUCTOSOVORANS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM02
Synchrotron site	ESRF
Beamline	BM02
Temperature [K]	110
Collection date	1996-10-01
Spacegroup name	P 1 21 1
Unit cell lengths	65.610, 99.770, 184.510
Unit cell angles	90.00, 90.88, 90.00

Refinement procedure

Resolution	12.000 - 2.700
R-factor	0.2201
Rwork	0.220
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1frv
RMSD bond length	0.014
RMSD bond angle	24.410 *
Data reduction software	CCP4
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.700	2.770
High resolution limit [Å]	2.700	2.700
Rmerge	0.077 *
Total number of observations	79013 *
Number of reflections	33794 *
<I/σ(I)>	10.2	2
Completeness [%]	74.0 *	56.4
Redundancy	2.8	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	6.4		PEG 6000 28%, MES 100MM PH 6,4 25MM OCTYL-BETA-D-GLUCOPYRANOSIDE, pH 6.4

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	2	MES	100 (mM)
2	1	2	ammonium acetate	100 (mM)
3	1	2	octyl-beta-D-glucopyranoside	25 (mM)
4	1	2	PEG6000	24-26 (%)