9QDG

Nitratidesulfovibrio vulgaris [FeFe] hydrogenase crystallized in the sodium propionate buffer at pH 5.0

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)	0.688805
Spacegroup name	P 21 21 21
Unit cell lengths	49.724, 87.705, 89.684
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.840 - 1.020
Rwork	0.194
R-free	0.20710
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]	44.840	44.840	1.040
High resolution limit [Å]	1.020	5.590	1.020
Rmerge	0.190	0.058	4.289
Rmeas	0.205	0.063	4.702
Rpim	0.077	0.023	1.896
Number of reflections	198603	1383	9648
<I/σ(I)>	7.2	32.3	0.6
Completeness [%]	99.7
Redundancy	13.5	12.5	11.6
CC(1/2)	0.998	0.999	0.288

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	30% (w/v) PEG 4000, 1M LiCl, 0.1M sodium propionate pH 5.0