4MK2

3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile 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	CCD
Collection date	2012-10-04
Detector	ADSC QUANTUM 270
Spacegroup name	C 2 2 21
Unit cell lengths	87.694, 101.432, 66.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.241 - 1.850
R-factor	0.1685
Rwork	0.167
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.136
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	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.048	0.523
Number of reflections	48860
<I/σ(I)>	20.61	1.8
Completeness [%]	99.7	99.8
Redundancy	3.5	3.1

Crystallization Conditions

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