6GLZ

[FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant C299D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9797
Spacegroup name	P 1 21 1
Unit cell lengths	89.800, 72.600, 102.990
Unit cell angles	90.00, 97.16, 90.00

Refinement procedure

Resolution	46.918 - 2.020
R-factor	0.2041
Rwork	0.202
R-free	0.24860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xdc
RMSD bond length	0.007
RMSD bond angle	0.841
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]	46.918	46.918	2.070
High resolution limit [Å]	2.020	9.030	2.020
Rmerge	0.230	0.048	1.114
Rmeas	0.248	0.053	1.196
Total number of observations	618932
Number of reflections	86351	1017	6366
<I/σ(I)>	8.45	25	2.01
Completeness [%]	99.9	99	100
Redundancy	7.168	5.687	7.522
CC(1/2)	0.991	0.998	0.686

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