8AJ6

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

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 PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	90.180, 72.480, 103.710
Unit cell angles	90.00, 98.01, 90.00

Refinement procedure

Resolution	47.620 - 1.500
R-factor	0.1764
Rwork	0.175
R-free	0.19880
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]	47.620	47.620	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.116	0.058	1.805
Rmeas	0.127	0.063	1.966
Total number of observations	1340607
Number of reflections	211269	2453	15576
<I/σ(I)>	7.76	22.53	1.06
Completeness [%]	99.9	98.6	99.9
Redundancy	6.345	5.976	6.367
CC(1/2)	0.997	0.997	0.599

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1M Mes-NaOH pH6.0, 21% PEG; 19% Glycerol; 0.4M MgCl2;