5D5Q

HcgB from Methanocaldococcus jannaschii with the pyridinol derived from FeGP cofactor of [Fe]-hydrogenase

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	2015-02-07
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	64.910, 76.500, 65.100
Unit cell angles	90.00, 106.77, 90.00

Refinement procedure

Resolution	48.237 - 2.500
R-factor	0.2075
Rwork	0.206
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wb0
RMSD bond length	0.006
RMSD bond angle	1.128
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.600
High resolution limit [Å]	2.500	12.000	2.500
Rmerge	0.048	0.022	0.338
Rmeas	0.057	0.026	0.401
Total number of observations	69158
Number of reflections	20900	208	2331
<I/σ(I)>	16.65	52.33	3.98
Completeness [%]	98.3	96.7	99.7
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	281	0.1 M sodium cacodylate (pH 6.5), 20 % (w/v) PEG8000, 0.2 M magnesium acetate