3WB2

HcgB from Methanocaldococcus jannaschii in complex with the guanylyl-pyridinol product in a model reaction of [Fe]-hydrogenase cofactor biosynthesis

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	2012-02-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 2
Unit cell lengths	115.010, 97.370, 63.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.510 - 2.440
R-factor	0.1745
Rwork	0.172
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wb1
RMSD bond length	0.016
RMSD bond angle	1.968
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.500
High resolution limit [Å]	2.400	12.000	2.400
Rmerge	0.090	0.030	0.779
Rmeas		0.034	0.865
Number of reflections	27204	267	2959
<I/σ(I)>	14.53	38.06	2.39
Completeness [%]	99.3	96.7	95.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	20%(w/v) PEG 8000, 0.1M sodium cacodylate, 0.2M magnesium acetate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K