4M5U

5-(4-FLUOROPHENYL)-3-HYDROXY-6-[4-(1H-1,2,3,4-TETRAZOL-5-YL)PHENYL]-1,2-DIHYDROPYRIDIN-2-ONE bound to influenza 2009 pH1N1 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	2012-10-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.100
Spacegroup name	C 2 2 21
Unit cell lengths	88.361, 100.119, 66.533
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.945 - 2.200
R-factor	0.1832
Rwork	0.182
R-free	0.20630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.016
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.8.2_1309)
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.047	0.277
Number of reflections	15141
<I/σ(I)>	36.72	3.4
Completeness [%]	98.4	85
Redundancy	5.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	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 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K