5T6S

Crystal structure of the A/Shanghai/2/2013 (H7N9) influenza virus hemagglutinin in complex with the antiviral drug arbidol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9794
Spacegroup name	P 1 21 1
Unit cell lengths	67.419, 231.490, 127.850
Unit cell angles	90.00, 96.88, 90.00

Refinement procedure

Resolution	48.500 - 2.360
R-factor	0.2062
Rwork	0.204
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ln6
RMSD bond length	0.004
RMSD bond angle	0.780
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.500	2.410
High resolution limit [Å]	2.360	2.360
Rmerge	0.090	0.450
Number of reflections	154529
<I/σ(I)>	1.4
Completeness [%]	97.6
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	17-20% PEG3350, 0.2 M ammonium acetate