9QD6

High resolution structure of the artificially maturated [FeFe]-hydrogenase from Nitratidesulfovibrio vulgaris str. Hildenborough

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)	0.688793
Spacegroup name	P 21 21 21
Unit cell lengths	49.444, 87.273, 89.169
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.624 - 1.180
Rwork	0.151
R-free	0.16850
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]	49.440	49.440	1.200
High resolution limit [Å]	1.180	6.460	1.180
Rmerge	0.176	0.053	1.703
Rmeas	0.190	0.057	1.837
Rpim	0.071	0.021	0.685
Number of reflections	127101	909	6210
<I/σ(I)>	10.5
Completeness [%]	99.9
Redundancy	13.6	11.7	13.9
CC(1/2)	0.999	0.999	0.667

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	293	30% (w/v) PEG 4000, 1M LiCl, 0.1M sodium acetate