8ALN

CO-bound [FeFe]-hydrogenase I from Clostridium pasteurianum (CpI) at 1.34 Angstrom

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-08
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	89.860, 71.850, 103.230
Unit cell angles	90.00, 97.47, 90.00

Refinement procedure

Resolution	47.100 - 1.340
R-factor	0.1502
Rwork	0.149
R-free	0.17500
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]	47.100	47.100	1.370
High resolution limit [Å]	1.340	5.990	1.340
Rmerge	0.065	0.036	2.386
Rmeas	0.070	0.039	2.583
Total number of observations	1962836
Number of reflections	287736	3343	21136
<I/σ(I)>	12.39	44.18	0.89
Completeness [%]	98.7	98.2	98.4
Redundancy	6.822	6.134	6.728
CC(1/2)	0.999	0.999	0.451

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