9F47

crystal structure of [FeFe]-hydrogenase CbA5H from Clostridium beijerinckii in Hinact state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976247
Spacegroup name	P 42 21 2
Unit cell lengths	169.000, 169.000, 127.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.260 - 2.900
R-factor	0.2447
Rwork	0.242
R-free	0.29760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.786
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]	49.260	49.260	2.980
High resolution limit [Å]	2.900	12.970	2.900
Rmerge	0.220	0.067	2.789
Rmeas	0.225	0.069	2.846
Number of reflections	41295	536	3028
<I/σ(I)>	13.36
Completeness [%]	100.0
Redundancy	26.4
CC(1/2)	0.999	0.999	0.477

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1M HEPES pH 7.5, 0.4M MgCl2, 27% PEG400