6GM2

[FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant E282D

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	89.870, 72.820, 102.910
Unit cell angles	90.00, 96.86, 90.00

Refinement procedure

Resolution	47.880 - 2.760
R-factor	0.2234
Rwork	0.221
R-free	0.27570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xdc
RMSD bond length	0.004
RMSD bond angle	0.779
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]	47.880	47.880	2.830
High resolution limit [Å]	2.760	12.340	2.760
Rmerge	0.199	0.046	0.770
Rmeas	0.222	0.052	0.868
Number of reflections	34211	408	2523
<I/σ(I)>	8.03	28.47	2.04
Completeness [%]	99.9	97.4	100
Redundancy	2.58
CC(1/2)	0.984	0.998	0.703

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