9F46

crystal structure of apo-[FeFe]-hydrogenase CbA5H from Clostridium beijerinckii

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)	0.97242
Spacegroup name	P 42 21 2
Unit cell lengths	167.900, 167.900, 125.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.890 - 2.450
R-factor	0.2417
Rwork	0.239
R-free	0.28910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.738
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.890	48.890	2.510
High resolution limit [Å]	2.450	10.960	2.450
Rmerge	0.164	0.060	2.030
Rmeas	0.167	0.061	2.069
Number of reflections	66161	854	4823
<I/σ(I)>	12.72
Completeness [%]	100.0
Redundancy	26.5
CC(1/2)	0.999	0.999	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.1M HEPES (pH 7.5), 0.4M MgCl2, 26% PEG400