9ERP

Hydrogenase-2 Ni-SI state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.7749
Spacegroup name	P 21 21 21
Unit cell lengths	99.180, 100.001, 167.814
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.280 - 1.370
R-factor	0.1574
Rwork	0.157
R-free	0.17420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.028
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.900	1.390
High resolution limit [Å]	1.370	1.370
Rmerge	0.190	3.720
Rpim	0.038	0.398
Number of reflections	348218	17125
<I/σ(I)>	9.7	0.4
Completeness [%]	100.0	99.4
Redundancy	27.8	28.5
CC(1/2)	0.999	0.398

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	296	100 mM bis tris pH 6 200 mM MgCl2 18-20% PEG 3350