3LYU

Crystal Structure of the C-terminal domain (residues 83-215) of PF1911 hydrogenase from Pyrococcus furiosus, Northeast Structural Genomics Consortium Target PfR246A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-08
Detector	MAR CCD 165 mm
Wavelength(s)	0.97885
Spacegroup name	P 31
Unit cell lengths	77.654, 77.654, 117.513
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.590 - 2.300
R-factor	0.215
Rwork	0.210
R-free	0.23700
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SnB (followed by SOLVE/RESOLVE)
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.092	0.338
Number of reflections	70362
<I/σ(I)>	20.8	3.4
Completeness [%]	99.8	99.7
Redundancy	5.2	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5), Reservoir solution: 0.1M MES (pH 6.5), 18% PEG3350, and 0.2M calcium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 291K