6NEL

4-(2-(4-fluorophenyl)-5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzoic acid bound to influenza 2009 pH1N1 endonuclease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03
Spacegroup name	C 2 2 21
Unit cell lengths	88.250, 101.270, 66.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.635 - 2.000
R-factor	0.2057
Rwork	0.205
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m5r
RMSD bond length	0.011
RMSD bond angle	0.540
Data scaling software	Aimless (3.3.22)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.530	66.530	1.780
High resolution limit [Å]	1.680	5.330	1.680
Rmerge	0.133	0.087	2.778
Rmeas	0.156	0.098	3.267
Rpim	0.064	0.041	1.325
Total number of observations	187362
Number of reflections	32780	1157	4647
<I/σ(I)>	5.6
Completeness [%]	96.5	98.3	95.2
Redundancy	5.7	5.5	5.8
CC(1/2)	0.992	0.989	0.044

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.