9ER5

Hydrogenase-1 Ni-B state poised at +100mV

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	2022-02-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.7749
Spacegroup name	P 21 21 21
Unit cell lengths	93.620, 97.360, 182.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	85.948 - 1.400
Rwork	0.153
R-free	0.17350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.730
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]	86.000	1.430
High resolution limit [Å]	1.400	1.400
Rmerge	0.270	2.700
Rpim	0.070	0.890
Number of reflections	328283	18065
<I/σ(I)>	6.6	0.6
Completeness [%]	100.0	100
Redundancy	13.9	14
CC(1/2)	0.998	0.388

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	100 mM tris pH 8 200 mM LiSO4 150 mM NaCl 19-21 % PEG 3350