6TVF

Crystal structure of the haemagglutinin from a H10N7 seal influenza virus isolated in Germany in complex with human receptor analogue, 6'-SLN

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		298	2%-4% PEG6000, 0.1M HEPES pH7.0

Crystal Properties
Matthews coefficient	Solvent content
3.5	65.1

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 69.815	α = 90
b = 214.138	β = 101.07
c = 158.394	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M-F		2017-11-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02	0.9795	Diamond	I02

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	CC (Half)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.6	68.52	99	0.998	8.4	3.2		138258

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.6	2.64			0.576

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	4D00	2.6	68.52	138249	7070	98.95	0.2412	0.2393	0.276	RANDOM	91.219

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-0.02		-0.32	0.31		-0.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.48
r_dihedral_angle_3_deg	16.187
r_dihedral_angle_4_deg	14.196
r_mcangle_it	8.538
r_dihedral_angle_1_deg	6.03
r_mcbond_it	5.59
r_mcbond_other	5.59
r_angle_other_deg	4.196
r_angle_refined_deg	1.814
r_chiral_restr	0.089

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.48
r_dihedral_angle_3_deg	16.187
r_dihedral_angle_4_deg	14.196
r_mcangle_it	8.538
r_dihedral_angle_1_deg	6.03
r_mcbond_it	5.59
r_mcbond_other	5.59
r_angle_other_deg	4.196
r_angle_refined_deg	1.814
r_chiral_restr	0.089
r_bond_refined_d	0.013
r_gen_planes_other	0.007
r_gen_planes_refined	0.005
r_bond_other_d

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	22893
Nucleic Acid Atoms
Solvent Atoms	370
Heterogen Atoms	422

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
xia2	data reduction
Aimless	data scaling
PHASER	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.