8RXJ

Desulfovibrio desulfuricans [FeFe] hydrogenase C178A mutant in Hinact-like 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	49.376, 86.931, 88.889
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.503 - 1.507
Rwork	0.158
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	2.008
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]	43.503	43.470	1.530
High resolution limit [Å]	1.507	8.250	1.510
Rmerge	0.126	0.058	1.851
Rmeas	0.138	0.065	2.027
Rpim	0.057	0.028	0.817
Number of reflections	60747	435	2514
<I/σ(I)>	11.2	31.7	1.5
Completeness [%]	99.2	97.9	84.1
Redundancy	10.9	8.3	11.4
CC(1/2)	0.998	0.996	0.604

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