9RJO

[FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant N160L-Q195L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.87313
Spacegroup name	P 1 21 1
Unit cell lengths	89.150, 71.620, 102.500
Unit cell angles	90.00, 97.67, 90.00

Refinement procedure

Resolution	39.190 - 1.670
R-factor	0.1796
Rwork	0.178
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.021
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.160	47.160	1.710
High resolution limit [Å]	1.670	7.470	1.670
Rmerge	0.171	0.051	1.803
Rmeas	0.185	0.055	1.953
Number of reflections	148094	1688	10915
<I/σ(I)>	7.7
Completeness [%]	99.8
Redundancy	6.6
CC(1/2)	0.996	0.997	0.433

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	277	20% PEG 4000, 0.4 M MgCl2,0.1 M MES, 20 % glycerol