8BJ8

Desulfovibrio desulfuricans FeFe Hydrogenase C178A mutant in Htrans-like state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-19
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.8266
Spacegroup name	P 21 21 21
Unit cell lengths	49.387, 87.411, 89.125
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.602 - 1.010
Rwork	0.150
R-free	0.16280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sg2
RMSD bond length	0.014
RMSD bond angle	2.089
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.602	1.030
High resolution limit [Å]	1.010	1.010
Rmerge	0.087	2.148
Number of reflections	200463	9215
<I/σ(I)>	13.9	0.9
Completeness [%]	99.3	93.4
Redundancy	12.6	8.7
CC(1/2)	1.000	0.338

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	295.15	1 M Lithium chloride, 0.1 M Sodium acetate, 30 % Polyethylene glycol 4000