6GM8

[FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant E282Q

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000060
Spacegroup name	P 1 21 1
Unit cell lengths	89.650, 72.340, 103.150
Unit cell angles	90.00, 96.73, 90.00

Refinement procedure

Resolution	46.832 - 1.960
R-factor	0.1786
Rwork	0.176
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xdc
RMSD bond length	0.011
RMSD bond angle	1.125
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]	47.769	47.770	2.010
High resolution limit [Å]	1.960	8.770	1.960
Rmerge	0.158	0.076	0.910
Number of reflections	92827
<I/σ(I)>	7.93	19.86	1.99
Completeness [%]	98.5	99	97.5
Redundancy	6.75
CC(1/2)	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	20% PEG 4000, 0.4 M MgCl2,0.1 M MES, 20 % glycerol