6NEM

3-hydroxy-5-[(naphthalen-1-yl)methyl]-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one bound to influenza 2009 pH1N1 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	PIXEL
Collection date	2014-03-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.920
Spacegroup name	C 2 2 21
Unit cell lengths	87.505, 100.996, 66.204
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.151 - 1.950
R-factor	0.1787
Rwork	0.177
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m5r
RMSD bond length	0.012
RMSD bond angle	1.098
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.064	0.036	0.799
Total number of observations	155304
Number of reflections	41538	2040	2055
<I/σ(I)>	9
Completeness [%]	99.9	97.4	100
Redundancy	3.7	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	293	Crystals were formed by mixing in a 1:1 ratio the purified endonuclease protein (5 mg/ml) with crystallization buffer containing 200 mM MES pH 6.7, 27% PEG8000, 200 mM ammonium sulfate, 1 mM manganese chloride, 10 mM magnesium acetate, 10 mM taurine, and 50 mM sodium fluoride. Crystals matured to full size in one to two weeks at 20 degrees C.