6GM0

[FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant E279Q

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	90.820, 73.040, 103.280
Unit cell angles	90.00, 98.44, 90.00

Refinement procedure

Resolution	47.720 - 2.110
R-factor	0.1883
Rwork	0.186
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xdc
RMSD bond length	0.003
RMSD bond angle	0.594
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]	47.720	47.720	2.160
High resolution limit [Å]	2.110	9.440	2.110
Rmerge	0.116	0.032	1.143
Rmeas	0.125	0.034	1.230
Total number of observations	530344
Number of reflections	76250	921	5558
<I/σ(I)>	12.76	51.1	1.99
Completeness [%]	98.8	99	97.9
Redundancy	6.955	6.67	7.195
CC(1/2)	0.998	0.999	0.816

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