6TWV

Crystal structure of the haemagglutinin mutant (Gln226Leu) from an H10N7 seal influenza virus isolated in Germany with human receptor analogue, 6'SLN

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		298	4% PEG3350, 0.1M HEPES pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
3.4	63.7

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 69.53	α = 90
b = 217.74	β = 101.25
c = 150.3	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		2015-11-27	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	2.55	65.08	99	0.997	10.5	3		140786

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	2.55	2.62			0.499

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	2.55	65.08	140746	6995	98.99	0.237	0.236	0.2564	RANDOM	76.5255

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]
0.09		-0.01	0.07		-0.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.939
r_dihedral_angle_3_deg	15.713
r_dihedral_angle_4_deg	13.804
r_dihedral_angle_1_deg	6.019
r_mcangle_it	5.23
r_angle_other_deg	4.215
r_mcbond_it	3.254
r_mcbond_other	3.254
r_angle_refined_deg	1.767
r_chiral_restr	0.084

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.939
r_dihedral_angle_3_deg	15.713
r_dihedral_angle_4_deg	13.804
r_dihedral_angle_1_deg	6.019
r_mcangle_it	5.23
r_angle_other_deg	4.215
r_mcbond_it	3.254
r_mcbond_other	3.254
r_angle_refined_deg	1.767
r_chiral_restr	0.084
r_bond_refined_d	0.013
r_gen_planes_other	0.005
r_gen_planes_refined	0.003
r_bond_other_d

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	22811
Nucleic Acid Atoms
Solvent Atoms	167
Heterogen Atoms	358

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
DIALS	data reduction
DIALS	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.