6G7R

Structure of fully reduced variant E28Q of E. coli hydrogenase-1 at pH 8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	94.068, 97.814, 183.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.890 - 1.200
R-factor	0.11189
Rwork	0.111
R-free	0.13303
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lmm
RMSD bond length	0.010
RMSD bond angle	1.561
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.100	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.073	0.830
Rpim	0.037	0.460
Number of reflections	504435	23707
<I/σ(I)>	11.4	1.7
Completeness [%]	96.6	92.4
Redundancy	5.7	5
CC(1/2)	0.998	0.463

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.1	296	100 mM tris pH 8.1, 150 mM NaCl, 200 mM LiSO4 19-21 % PEG 3350