8AIO

CO-bound [FeFe]-hydrogenase I from Clostridium pasteurianum (CpI)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.7491
Spacegroup name	P 1 21 1
Unit cell lengths	87.600, 72.160, 103.210
Unit cell angles	90.00, 101.94, 90.00

Refinement procedure

Resolution	40.030 - 1.520
R-factor	0.1686
Rwork	0.167
R-free	0.19220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xdc
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.030	40.030	1.560
High resolution limit [Å]	1.520	6.800	1.520
Rmerge	0.098	0.034	1.703
Rmeas	0.105	0.037	1.836
Total number of observations	1353904
Number of reflections	193296	2261	14267
<I/σ(I)>	10.53	43.63	1.02
Completeness [%]	99.9	99.3	100
Redundancy	7.004	6.834	7.177
CC(1/2)	0.999	0.999	0.573

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1M Mes-NaOH(pH6.0), 0.4M MgCl2, 19%PEG4000, 21%glycerol