9ER9

Hydrogenase-1 Ni-R state

This is a non-PDB format compatible entry.

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	93.569, 97.065, 182.877
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	85.884 - 1.400
Rwork	0.164
R-free	0.17920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.610
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.570	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.310	3.920
Rpim	0.090	1.100
Number of reflections	325817	222648
<I/σ(I)>	6.5	0.8
Completeness [%]	100.0	100
Redundancy	13.6	13.9
CC(1/2)	0.996	0.437

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