9ER6

Hydrogenase-1 Ni-SI state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.7749
Spacegroup name	P 21 21 21
Unit cell lengths	93.800, 96.188, 182.582
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.500 - 1.450
Rwork	0.171
R-free	0.18440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.568
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	REFMAC (5.8.0419)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.500	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.290	3.100
Rpim	0.080	0.930
Number of reflections	290992	14287
<I/σ(I)>	6.1	0.8
Completeness [%]	100.0	99.8
Redundancy	13.6	13
CC(1/2)	0.996	0.447

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	296	100 mM tris pH8 200 mM LiSO4 150 mM NaCl 19-21% PEG 3350