8AP2

cyanide-bound [FeFe]-hydrogenase I from Clostridium pasteurianum (CpI) at 1.39 Angstrom

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9724
Spacegroup name	P 1 21 1
Unit cell lengths	88.070, 71.500, 102.780
Unit cell angles	90.00, 100.75, 90.00

Refinement procedure

Resolution	46.130 - 1.390
R-factor	0.1606
Rwork	0.159
R-free	0.19050
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]	46.130	46.130	1.430
High resolution limit [Å]	1.390	6.220	1.390
Rmerge	0.143	0.056	2.549
Rmeas	0.155	0.061	2.777
Total number of observations	1678901
Number of reflections	251442	2942	18564
<I/σ(I)>	8.64	29.01	1
Completeness [%]	99.9	99.5	99.9
Redundancy	6.677	6.266	6.292
CC(1/2)	0.997	0.997	0.454

Crystallization Conditions

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