9GBU

Desulfovibrio desulfuricans [FeFe]-hydrogenase variant with both subunits linked by a 13 amino acid linker peptide derived from a group A1 type [FeFe]-hydrogenase of Solobacterium moorei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-25
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	93.024, 98.814, 112.208
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.836 - 1.785
Rwork	0.201
R-free	0.24160
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.836	48.790	1.820
High resolution limit [Å]	1.780	9.780	1.780
Rmerge	0.101	0.039	2.141
Rmeas	0.110	0.042	2.312
Rpim	0.041	0.016	0.864
Number of reflections	98395	697	4768
<I/σ(I)>	13.3
Completeness [%]	99.6
Redundancy	13.4	11.3	13.6
CC(1/2)	0.999	0.999	0.569

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	293	50% MPD, 0.1 HEPES pH 7.6