7NEM

Hydrogenase-2 variant R479K - anaerobically oxidised form

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	2020-12-12
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.7749
Spacegroup name	P 21 21 21
Unit cell lengths	99.402, 100.252, 168.536
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.800 - 1.350
R-factor	0.1505
Rwork	0.150
R-free	0.16730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6syo
RMSD bond length	0.012
RMSD bond angle	1.795
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.800	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.143	1.800
Rmeas	0.154	1.970
Rpim	0.059	0.770
Number of reflections	366877	18056
<I/σ(I)>	10.3	1.3
Completeness [%]	100.0	100
Redundancy	13.4	12.8
CC(1/2)	0.999	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	296	100 mM Bis tris pH 5.9, 200 mM MgCl2 19-21 % PEG 3350