5OEF

Active semisynthetic [FeFe]-hydrogenase CpI with aza-diselenato-bridged [2Fe] cofactor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9797
Spacegroup name	P 1 21 1
Unit cell lengths	90.350, 72.880, 103.100
Unit cell angles	90.00, 98.70, 90.00

Refinement procedure

Resolution	47.458 - 2.050
R-factor	0.234
Rwork	0.232
R-free	0.26850
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4xdc
RMSD bond length	0.004
RMSD bond angle	0.594
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.500	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.145	1.031
Number of reflections	162396	12146
<I/σ(I)>	7.15	1.5
Completeness [%]	99.5	99.7
Redundancy	3.79	3.8
CC(1/2)	0.993	0.723

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	100 mM MES pH 6.5, 0.2 M MgCl2 19 % PEG 4000 21 % Glycerol