4W9S

2-(4-(1H-tetrazol-5-yl)phenyl)-5-hydroxypyrimidin-4(3H)-one bound to influenza 2009 H1N1 endonuclease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-09
Detector	ADSC QUANTUM 270
Wavelength(s)	0.917
Spacegroup name	C 2 2 21
Unit cell lengths	87.986, 101.637, 66.512
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.900 - 1.800
R-factor	0.1773
Rwork	0.176
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m5q
RMSD bond length	0.012
RMSD bond angle	1.280
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.900	1.830
High resolution limit [Å]	1.800	1.800
Rmerge		0.592
Number of reflections	27807
<I/σ(I)>	22.39	1.83
Completeness [%]	99.3	99.2
Redundancy	3.5	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	298	Crystals are formed by mixing in a 1:1 ratio endonuclease (5 mg/ml) with crystallization buffer containing 200 mM MES, 27% PEG8000, 200 mM ammonium sulfate, 1 mM manganese chloride, 10 mM magnesium acetate, 10 mM taurine, and 50 mM sodium fluoride. Crystals form within a few hours and grow to maximum size in one to two weeks