9ERB

Hydrogenase-2 Ni-B 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	99.737, 100.188, 168.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.870 - 1.300
R-factor	0.1459
Rwork	0.145
R-free	0.16060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.153
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]	65.200	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.240	2.460
Rpim	0.070	0.750
Number of reflections	411132	20185
<I/σ(I)>	6.7	0.9
Completeness [%]	100.0	100
Redundancy	13.6	12.6
CC(1/2)	0.985	0.498

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