9GZ4

FeFe Hydrogenase from Desulfovibrio desulfuricans labelled with cyanophenylalanine - reduced state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.81
Spacegroup name	P 21 21 21
Unit cell lengths	49.718, 87.713, 89.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.940 - 0.960
R-factor	0.1441
Rwork	0.144
R-free	0.15220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.173
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.800	0.980
High resolution limit [Å]	0.960	0.960
Rmerge	0.107	2.200
Rpim	0.032	0.740
Number of reflections	239126	11725
<I/σ(I)>	10.8	0.9
Completeness [%]	100.0	99.9
Redundancy	12.8	10.3
CC(1/2)	0.999	0.470

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	296	0.9 M LiSO4 100 mM Na Acetate 24-30% Peg 6000