9QDC

Nitratidesulfovibrio vulgaris [FeFe]-hydrogenase crystallized in the sodium formate buffer at pH 4.6

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	2023-04-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	49.535, 87.568, 89.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.640 - 1.491
Rwork	0.147
R-free	0.18150
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]	49.530	49.530	1.520
High resolution limit [Å]	1.490	8.160	1.490
Rmerge	0.167	0.069	1.233
Rmeas	0.181	0.075	1.338
Rpim	0.068	0.028	0.516
Number of reflections	63886	472	3095
<I/σ(I)>	10.6
Completeness [%]	99.7
Redundancy	13.3	11.6	12.7
CC(1/2)	0.997	0.996	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	35% (w/v) PEG 4000, 1M LiCl, 0.1M sodium formate pH 4.6