6G7M

Four-site variant (Y222C, C197S, C432S, C433S) of E. coli hydrogenase-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	P 21 21 21
Unit cell lengths	100.237, 100.986, 169.425
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.750 - 1.710
R-factor	0.15885
Rwork	0.157
R-free	0.18979
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eqh
RMSD bond length	0.016
RMSD bond angle	1.630
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.093	0.840
Rpim	0.036	0.330
Number of reflections	185232	67425
<I/σ(I)>	16.5
Completeness [%]	100.0	100
Redundancy	7.5	7.4
CC(1/2)	0.999	0.819

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