6GLY

[FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant C299A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.7349
Spacegroup name	P 1 21 1
Unit cell lengths	89.740, 72.170, 103.050
Unit cell angles	90.00, 97.40, 90.00

Refinement procedure

Resolution	47.547 - 2.090
R-factor	0.1694
Rwork	0.167
R-free	0.20860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xdc
RMSD bond length	0.006
RMSD bond angle	0.856
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.547	47.547	2.140
High resolution limit [Å]	2.090	9.350	2.090
Rmerge	0.121	0.065	0.809
Rmeas	0.131
Total number of observations	501805
Number of reflections	73106
<I/σ(I)>	10.19	25.96	2.03
Completeness [%]	94.2	98.2	90.9
Redundancy	6.864	6.011	6.612
CC(1/2)	0.997	0.997	0.757

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, 19 % glycerol