6EN9

E. coli Hydrogenase-2 (hydrogen reduced form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-31
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	99.602, 100.540, 168.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.350 - 1.500
R-factor	0.15313
Rwork	0.152
R-free	0.17502
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ehq
RMSD bond length	0.017
RMSD bond angle	1.796
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]	168.590	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.082	0.954
Rmeas	0.090	1.053
Rpim	0.039	0.439
Number of reflections	267144	13008
<I/σ(I)>	10.9	1.6
Completeness [%]	99.2	98.2
Redundancy	5.4	5.5
CC(1/2)	0.998	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.7	296	100 mM Bis-tris pH 5.5-5.9, 18-22 % (w/v) PEG 3350, 200 mM MgCl2