8RTG

Desulfovibrio desulfuricans [FeFe] hydrogenase in apo form

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	2023-04-25
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.689
Spacegroup name	P 21 21 21
Unit cell lengths	49.150, 84.786, 88.036
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.057 - 1.461
Rwork	0.165
R-free	0.18860
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]	49.150	49.150	1.490
High resolution limit [Å]	1.460	8.000	1.460
Rmerge	0.450	0.074	3.556
Rmeas	0.485	0.079	3.820
Rpim	0.179	0.030	1.393
Number of reflections	64587	481	3134
<I/σ(I)>	6.3	21.7
Completeness [%]	100.0	99.8	99.7
Redundancy	13.9	11	14.4
CC(1/2)	0.995	0.998	0.505

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, 27.5 % Polyethylene glycol 4000