9QIS

CO-bound [FeFe]-hydrogenase from Nitratidesulfovibrio vulgaris

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	2022-02-17
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.8856
Spacegroup name	P 21 21 21
Unit cell lengths	49.057, 86.698, 88.478
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.387 - 1.493
Rwork	0.148
R-free	0.17590
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]	44.240	44.240	1.520
High resolution limit [Å]	1.490	8.170	1.490
Rmerge	0.196	0.052	1.306
Rmeas	0.231	0.062	1.543
Rpim	0.122	0.033	0.813
Number of reflections	61971	443	2822
<I/σ(I)>	7.5	18.2	1.7
Completeness [%]	99.6
Redundancy	6.6	4.9	6
CC(1/2)	0.994	0.996	0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	293	37% (w/v) PEG 4000, 1M LiCl, 0.1M sodium acetate