6H63

Semisynthetic [FeFe]-hydrogenase CpI with ethanedithiolate [2Fe] cofactor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9797
Spacegroup name	P 1 21 1
Unit cell lengths	91.020, 73.530, 104.140
Unit cell angles	90.00, 97.66, 90.00

Refinement procedure

Resolution	47.611 - 2.080
R-factor	0.2035
Rwork	0.201
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xdc
RMSD bond length	0.003
RMSD bond angle	0.621
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]	47.611	47.611	2.130
High resolution limit [Å]	2.080	9.300	2.080
Rmerge	0.149	0.039	1.369
Rmeas	0.160	0.042	1.473
Total number of observations	608753
Number of reflections	81960	967	5989
<I/σ(I)>	10.9	36.73	1.53
Completeness [%]	99.8	98.3	99.7
Redundancy	7.427	6.137	7.45
CC(1/2)	0.997	0.999	0.632

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	22% PEG 4000, 0.4 M MgCl2,0.1 M MES, 18 % glycerol