4KIL

7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-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	2012-09-16
Detector	ADSC QUANTUM 270
Wavelength(s)	0.917
Spacegroup name	C 2 2 21
Unit cell lengths	88.699, 100.868, 66.441
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.171 - 1.750
R-factor	0.1825
Rwork	0.182
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.332
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	Inner shell	Outer shell
Low resolution limit [Å]	50.000	1.970	1.780
High resolution limit [Å]	1.750	1.930	1.750
Rmerge	0.075	0.330	0.628
Number of reflections	30340
<I/σ(I)>	22.4	3.31	1.35
Completeness [%]	99.8	98.6	97.9
Redundancy	5.1	3.2	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	277	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 277K