8PVM

formaldehyde-inhibited [FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant C299D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976253
Spacegroup name	P 1 21 1
Unit cell lengths	87.650, 69.830, 102.890
Unit cell angles	90.00, 102.74, 90.00

Refinement procedure

Resolution	45.060 - 1.380
R-factor	0.1442
Rwork	0.143
R-free	0.17540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.902
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]	45.060	45.060	1.420
High resolution limit [Å]	1.380	6.170	1.380
Rmerge	0.112	0.052	1.838
Rmeas	0.122	0.057	2.000
Number of reflections	247118	2863	18136
<I/σ(I)>	9.16
Completeness [%]	99.4
Redundancy	6.39
CC(1/2)	0.998	0.996	0.381

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1M Mes (pH6.0), 0.4 M MgCl2, 20 % PEG4000, 20% glycerol