8RTI

Desulfovibrio desulfuricans [FeFe] hydrogenase in the apo form 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	49.677, 88.048, 89.784
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.932 - 1.502
Rwork	0.170
R-free	0.19390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.708
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]	44.932	44.890	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.153	0.070	1.928
Rmeas	0.170	0.078	2.139
Rpim	0.073	0.034	0.918
Number of reflections	63544	467	2992
<I/σ(I)>	8.7	22.6	1.2
Completeness [%]	99.8	99.7	96.3
Redundancy	9.7	7.6	10.2
CC(1/2)	0.997	0.997	0.535

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, 35 % Polyethylene glycol 4000