8RYH

Desulfovibrio desulfuricans [FeFe]-hydrogenase variant with both subunits linked by a linker peptide derived from a group A1 type [FeFe]-hydrogenase of Veillonella atypica

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	2023-08-28
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	106.118, 50.603, 86.643
Unit cell angles	90.00, 105.33, 90.00

Refinement procedure

Resolution	45.402 - 1.773
Rwork	0.205
R-free	0.24610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.861
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]	45.402	45.360	1.810
High resolution limit [Å]	1.770	9.040	1.770
Rmerge	0.159	0.054	1.058
Rmeas	0.187	0.064	1.242
Rpim	0.098	0.034	0.646
Number of reflections	41648	361	1379
<I/σ(I)>	8.9	26.4	2.3
Completeness [%]	96.4	99.4	55.8
Redundancy	6.9	6.3	7
CC(1/2)	0.996	0.995	0.726

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	293	1 M Lithium chloride, 0.1 M Sodium acetate, 25 % Polyethylene glycol 4000