3USC

Crystal Structure of E. coli hydrogenase-1 in a ferricyanide-oxidized form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8726
Spacegroup name	P 21 21 21
Unit cell lengths	94.170, 98.160, 183.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.000
R-factor	0.1424
Rwork	0.141
R-free	0.17690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	structure of as-isolated hydrogenase-1 refined at 1.67A resolution
RMSD bond length	0.013
RMSD bond angle	1.259
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.5.0109)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.100
High resolution limit [Å]	2.000	30.000	2.000
Rmerge	0.111	0.023	0.369
Number of reflections	101239	36	25600
<I/σ(I)>	12.06	39.3	3.8
Completeness [%]	85.1	57.1	84.6
Redundancy	2.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.8	298	PEG4000, LiSO4, ferricyanide, OH-NQ, pH 5.8, VAPOR DIFFUSION, temperature 298K