7QHF

[FeFe]-hydrogenase I from Clostridium pasteurianum (CpI), variant G302S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.915
Spacegroup name	P 1 21 1
Unit cell lengths	89.490, 72.220, 102.920
Unit cell angles	90.00, 97.32, 90.00

Refinement procedure

Resolution	47.530 - 1.630
R-factor	0.1705
Rwork	0.169
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xdc
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.530	47.530	1.670
High resolution limit [Å]	1.630	7.290	1.630
Rmerge	0.115	0.074	1.520
Rmeas	0.125	0.081	1.652
Total number of observations	1052087
Number of reflections	162137	1905	11927
<I/σ(I)>	7.87	21.59	1.01
Completeness [%]	99.9	99.1	100
Redundancy	6.489	6.121	6.516
CC(1/2)	0.996	0.994	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	277	0.1M Mes-NaOH (pH 6.0), 0.4 M MgCl2, 20% PEG4000, 20% glycerol