9RJ9

[FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant N160L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	89.660, 72.280, 102.990
Unit cell angles	90.00, 97.43, 90.00

Refinement procedure

Resolution	38.960 - 1.450
R-factor	0.1699
Rwork	0.169
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.011
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.960	38.960	1.490
High resolution limit [Å]	1.450	6.480	1.450
Number of reflections	230638	2696	16931
<I/σ(I)>	10.58
Completeness [%]	99.9		100
Redundancy	6.67		6.54
CC(1/2)	0.998	0.998	0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	277	21% PEG 4000, 0.4 M MgCl2,0.1 M MES (pH6), 19 % glycerol