4M5O

3-HYDROXY-6-PHENYL-1,2-DIHYDROPYRIDIN-2-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	2012-06-04
Detector	ADSC QUANTUM 270
Wavelength(s)	0.917
Spacegroup name	C 2 2 21
Unit cell lengths	88.834, 101.293, 66.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.811 - 2.000
R-factor	0.1838
Rwork	0.182
R-free	0.21840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.027
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	2.050
High resolution limit [Å]	2.000	2.010
Rmerge	0.082	0.530
Number of reflections	44059
<I/σ(I)>	13.29	1.69
Completeness [%]	96.6	93.9
Redundancy	3	2.5

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