6TTL

crystal structure of [FeFe]-hydrogenase CbA5H (partial) 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
Rwork	0.339
R-free	0.35310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xdc
RMSD bond length	0.002
RMSD bond angle	0.480
Data reduction software	XDS
Data scaling software	XSCALE (Jan 26, 2018)
Phasing software	PHENIX (1.13)
Refinement software	PHENIX (1.13)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.260	2.980
High resolution limit [Å]	2.900	2.900
Number of reflections	41295	3028
<I/σ(I)>	13.36
Completeness [%]	100.0	100
Redundancy	26.4
CC(1/2)	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