8RXI

Desulfovibrio desulfuricans [FeFe] hydrogenase in Hinact state derivatized with krypton

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-29
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.861
Spacegroup name	P 21 21 21
Unit cell lengths	49.600, 87.967, 89.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.895 - 1.477
Rwork	0.154
R-free	0.18110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	2.106
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.895	1.500
High resolution limit [Å]	1.477	1.480
Rmerge	0.108	1.327
Rmeas	0.123	1.505
Rpim	0.057	0.700
Number of reflections	66193	2817
<I/σ(I)>	10.9	1.4
Completeness [%]	99.3	86.1
Redundancy	8.8	8.5
CC(1/2)	0.997	0.658

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, 40 % Polyethylene glycol 4000