6WCR

Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule F0045(S)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	80
Detector technology	PIXEL
Collection date	2019-11-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.03316
Spacegroup name	I 21 3
Unit cell lengths	160.096, 160.096, 160.096
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.020 - 2.680
R-factor	0.2214
Rwork	0.220
R-free	0.24610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w5s
RMSD bond length	0.002
RMSD bond angle	0.408
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.740
High resolution limit [Å]	2.680	2.690
Number of reflections	19238	1923
<I/σ(I)>	27.8
Completeness [%]	100.0
Redundancy	19.9
CC(1/2)	0.950	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.2 M of magnesium nitrate, 20% w/v PEG3350