8SD4

Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule fusion inhibitor compound 7

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]	100
Detector technology	PIXEL
Collection date	2021-03-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97930
Spacegroup name	I 21 3
Unit cell lengths	162.855, 162.855, 162.855
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.060 - 3.110
R-factor	0.20716
Rwork	0.206
R-free	0.23251
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.181
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.060	3.160
High resolution limit [Å]	3.110	3.110
Rpim	0.040	0.390
Number of reflections	13113	632
<I/σ(I)>	23.5	1
Completeness [%]	100.0
Redundancy	35.8
CC(1/2)	0.988	0.519

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.2 M lithium nitrate and 20% (w/v) PEG3350