8QM3

formaldehyde-inhibited [FeFe]-hydrogenase I from Clostridium pasteurianum (CpI)

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	2022-05-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	87.290, 69.770, 102.640
Unit cell angles	90.00, 102.74, 90.00

Refinement procedure

Resolution	44.950 - 1.530
R-factor	0.1637
Rwork	0.162
R-free	0.19410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.126
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]	44.951	44.951	1.570
High resolution limit [Å]	1.530	6.840	1.530
Rmerge	0.177	0.062	2.232
Rmeas	0.192	0.067	2.406
Number of reflections	175865	2100	12721
<I/σ(I)>	7.5
Completeness [%]	97.0
Redundancy	6.875
CC(1/2)	0.996	0.995	0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1M Mes-NaOH (pH 6), 0.4M MgCl2, 20% PEG4000, 20% glyerol