6EHS

E. coli Hydrogenase-2 chemically reduced structure

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	2017-01-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9794
Spacegroup name	P 21 21 21
Unit cell lengths	99.885, 100.065, 168.801
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.080 - 1.500
R-factor	0.12629
Rwork	0.124
R-free	0.16330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ehq
RMSD bond length	0.015
RMSD bond angle	1.633
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.890	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.108	1.450
Rpim	0.056	0.800
Number of reflections	269411	12174
<I/σ(I)>	11.2	1.4
Completeness [%]	100.0	99.9
Redundancy	8.9	8.4
CC(1/2)	0.998	0.554

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	100 mM Bis-tris pH 5.5 200 mM MgCl2 18-22% PEG 3350