6N6P

Crystal structure of [FeFe]-hydrogenase in the presence of 7 mM Sodium dithionite

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9537
Spacegroup name	P 42 21 2
Unit cell lengths	112.021, 112.021, 103.772
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.605 - 1.950
R-factor	0.158
Rwork	0.155
R-free	0.20380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c8y
RMSD bond length	0.004
RMSD bond angle	0.617
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHENIX (Phaser 2.8.0)
Refinement software	PHENIX (1.13rc2_2986)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.610	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.141	0.462
Rpim	0.041	0.150
Number of reflections	48714	3399
<I/σ(I)>	16	5.8
Completeness [%]	100.0	100
Redundancy	23.6	19
CC(1/2)	0.998	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		298	25% PEG 4000, 0.1 M Sodium acetate (pH 4.6), 0.1 M Sodium sulfate, capillary diffusion. Crystals were treated with 7 mM Sodium sulfite prior freezing