9EQI

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	93.548, 97.209, 182.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.411 - 1.400
Rwork	0.156
R-free	0.17570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.700
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]	91.411	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.253	2.900
Rpim	0.073	0.830
Number of reflections	326125	16030
<I/σ(I)>	6.3	0.7
Completeness [%]	100.0	100
Redundancy	13.6	14
CC(1/2)	0.997	0.529

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	296	100 mM tris pH 8.0, 200 mM LiSO4, 150 mM NaCl, 19-20% PEG 3350