8CJY

[FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant S357T

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	2021-07-01
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	89.730, 72.290, 103.040
Unit cell angles	90.00, 96.95, 90.00

Refinement procedure

Resolution	39.330 - 1.600
R-factor	0.165
Rwork	0.164
R-free	0.18720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.837
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.540	44.540	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.102	0.041	2.023
Rmeas	0.110	0.045	2.173
Number of reflections	169895	2007	12453
<I/σ(I)>	10.42
Completeness [%]	98.5
Redundancy	7.13
CC(1/2)	0.999	0.998	0.459

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	277	0.1M Mes pH6.0, 20% PEG4000, 20% glycerol, 0.4M MgCl2