9GNK

Desulfovibrio desulfuricans [FeFe]-hydrogenase variant with both subunits linked by a 13 amino acid linker peptide derived from CpI of Clostridium pasteurianum

Replaces:  8RU7

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	2024-06-28
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.827
Spacegroup name	P 21 21 21
Unit cell lengths	49.137, 89.213, 106.449
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.750 - 1.050
Rwork	0.168
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.604
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.750	45.710	1.070
High resolution limit [Å]	1.050	5.750	1.050
Rmerge	0.058	0.024	1.737
Rmeas	0.062	0.026	1.881
Rpim	0.023	0.009	0.716
Number of reflections	217266	1518	10631
<I/σ(I)>	19.9
Completeness [%]	99.9	99.9	99.6
Redundancy	13.3	12.5	13.2
CC(1/2)	1.000	1.000	0.581

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES pH 7.5, 20 % Polyethylene glycol 1500