6GM3

[FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant R286A

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	2015-03-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97863
Spacegroup name	P 1 21 1
Unit cell lengths	89.810, 72.890, 103.140
Unit cell angles	90.00, 96.11, 90.00

Refinement procedure

Resolution	46.665 - 2.220
R-factor	0.1869
Rwork	0.184
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xdc
RMSD bond length	0.002
RMSD bond angle	0.610
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.115	48.115	2.280
High resolution limit [Å]	2.220	9.930	2.220
Rmerge	0.123	0.035	0.698
Rmeas	0.140	0.040	0.798
Number of reflections	64796	752	4767
<I/σ(I)>	9.73	38.49	2.07
Completeness [%]	98.5	95.2	98.1
Redundancy	2.32
CC(1/2)	0.995	0.998	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	23% PEG 4000, 0.4 M MgCl2,0.1 M MES, 17 % glycerol