9R9S

[FeFe]-hydrogenase from Nitratidesulfovibrio vulgaris str. Hildenborough at pH 5.45

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	2023-07-09
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0333
Spacegroup name	P 21 21 21
Unit cell lengths	49.225, 87.200, 88.732
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.405 - 1.707
Rwork	0.137
R-free	0.17450
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]	44.405	44.370	1.740
High resolution limit [Å]	1.707	9.030	1.710
Rmerge	0.211	0.093	0.841
Rmeas	0.228	0.101	0.906
Rpim	0.087	0.040	0.337
Number of reflections	41889	350	1817
<I/σ(I)>	12.2	22.2	5
Completeness [%]	99.0
Redundancy	13.1	9.4	13.9
CC(1/2)	0.994	0.988	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.45	293	30% (w/v) PEG 4000, 1 M LiCl, 0.1 M sodium acetate, 16.5 mM citric acid, 24.75 mM HEPES, 33 mM CHES