9RJQ

[FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant Q195L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.8731
Spacegroup name	P 1 21 1
Unit cell lengths	87.790, 71.380, 103.250
Unit cell angles	90.00, 101.97, 90.00

Refinement procedure

Resolution	48.110 - 1.750
R-factor	0.1801
Rwork	0.178
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.040
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]	48.110	48.110	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.253	0.087	2.227
Rmeas	0.279	0.097	2.464
Number of reflections	125507	1429	9290
<I/σ(I)>	5.67
Completeness [%]	99.6
Redundancy	5.85
CC(1/2)	0.980	0.979	0.239

Crystallization Conditions

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