4M4Q

6-(4-fluorophenyl)-3-hydroxy-5-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl] -1,2-dihydropyridin-2-one bound to influenza 2009 H1N1 endonuclease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.100
Spacegroup name	C 2 2 21
Unit cell lengths	87.492, 100.828, 66.616
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.743 - 2.502
R-factor	0.1972
Rwork	0.196
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kil
RMSD bond length	0.006
RMSD bond angle	1.013
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.8.2_1309)
Refinement software	PHENIX ((phenix.refine: dev_1448))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.106	0.334
Number of reflections	10251
<I/σ(I)>	13.09	3.65
Completeness [%]	99.1	88.3
Redundancy	6.8	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	293	200 MM MES, 27% PEG8K, 200 MM AMMONIUM SULFATE, 1 MM MANGANESE CHLORIDE, 10 MM MAGNESIUM ACETATE, 10 MM TAURINE, AND 50 MM SODIUM FLUORIDE, pH 7.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K