PDB-4ln6: The crystal structure of hemagglutinin from a h7n9 influenza viru...

ID or keywords:

Entry

Database: PDB / ID: 4ln6

Title

The crystal structure of hemagglutinin from a h7n9 influenza virus (a/shanghai/2/2013)

Components

(Hemagglutinin) x 2

Keywords

VIRAL PROTEIN / RECEPTOR SPECIFICITY

Function / homology

Function and homology information

viral budding from plasma membrane / clathrin-dependent endocytosis of virus by host cell / host cell surface receptor binding / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / host cell plasma membrane / virion membrane / metal ion binding / membrane
Similarity search - Function

Biological species

Influenza A virus

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.12 Å

Authors

Yang, H. / Carney, P.J. / Chang, J.C. / Villanueva, J.M. / Stevens, J.

Citation

Journal: J.Virol. / Year: 2013
Title: Structural Analysis of the Hemagglutinin from the Recent 2013 H7N9 Influenza Virus.
Authors: Yang, H. / Carney, P.J. / Chang, J.C. / Villanueva, J.M. / Stevens, J.

History

Deposition	Jul 11, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 2, 2013	Provider: repository / Type: Initial release
Revision 1.1	Oct 30, 2013	Group: Database references
Revision 2.0	Jul 29, 2020	Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Structure summary Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / pdbx_unobs_or_zero_occ_atoms / struct_asym / struct_conn / struct_site / struct_site_gen Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _atom_site_anisotrop.U[1][1] / _atom_site_anisotrop.U[1][2] / _atom_site_anisotrop.U[1][3] / _atom_site_anisotrop.U[2][2] / _atom_site_anisotrop.U[2][3] / _atom_site_anisotrop.U[3][3] / _atom_site_anisotrop.id / _atom_site_anisotrop.pdbx_auth_asym_id / _atom_site_anisotrop.pdbx_auth_atom_id / _atom_site_anisotrop.pdbx_auth_comp_id / _atom_site_anisotrop.pdbx_auth_seq_id / _atom_site_anisotrop.pdbx_label_asym_id / _atom_site_anisotrop.pdbx_label_atom_id / _atom_site_anisotrop.pdbx_label_comp_id / _atom_site_anisotrop.type_symbol / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1	Nov 27, 2024	Group: Advisory / Data collection ...Advisory / Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_unobs_or_zero_occ_atoms / struct_ncs_dom_lim Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	4ln6_validation.pdf.gz	2.4 MB	Display	wwPDB validaton report
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Related structure data

Related structure data	4ln3C 4ln4C 4ln8C 4kth 4kw1 4kwm C: citing same article (ref.)
Similar structure data	4ln4-5 6id2-1 4n61-2 6icx-1 4n5k-1 5xl2-d 3eyk-1 4ln8-5 4ln8-1 4dj8-d 4n5j-2 4ln3-5 5xl8-d 6idd-2 6icw-1 4lcx-d 4n60-1 2wrf-1 6idz-1 4n63-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#76 - Apr 2006 Hemagglutinin similarity (5) #170 - Feb 2014 Broadly Neutralizing Antibodies similarity (5) #259 - Jul 2021 Designed Proteins and Citizen Science similarity (5) #62 - Feb 2005 Major Histocompatibility Complex similarity (5) #63 - Mar 2005 T-Cell Receptor similarity (5) #200 - Aug 2016 Quasisymmetry in Icosahedral Viruses similarity (1)

Deposited unit

A: Hemagglutinin

B: Hemagglutinin

C: Hemagglutinin

D: Hemagglutinin

E: Hemagglutinin

F: Hemagglutinin

G: Hemagglutinin

H: Hemagglutinin

I: Hemagglutinin

J: Hemagglutinin

K: Hemagglutinin

L: Hemagglutinin

hetero molecules

343 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Hemagglutinin

B: Hemagglutinin

C: Hemagglutinin

D: Hemagglutinin

E: Hemagglutinin

F: Hemagglutinin

hetero molecules

defined by author&software
172 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

A: Hemagglutinin

B: Hemagglutinin

hetero molecules

defined by software
56.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Hemagglutinin

D: Hemagglutinin

hetero molecules

defined by software
57.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

E: Hemagglutinin

F: Hemagglutinin

hetero molecules

defined by software
57.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

G: Hemagglutinin

H: Hemagglutinin

hetero molecules

I: Hemagglutinin

J: Hemagglutinin

K: Hemagglutinin

L: Hemagglutinin

hetero molecules

defined by author&software
171 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

G: Hemagglutinin

H: Hemagglutinin

hetero molecules

defined by software
56.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

I: Hemagglutinin

J: Hemagglutinin

hetero molecules

defined by software
57.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

K: Hemagglutinin

L: Hemagglutinin

hetero molecules

defined by software
57.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	154.023, 152.834, 155.303
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ASP	ASP	GLU	GLU	A	A	1 - 316	5 - 320
2	1	ASP	ASP	GLU	GLU	C	C	1 - 316	5 - 320
1	2	ASP	ASP	GLU	GLU	A	A	1 - 316	5 - 320
2	2	ASP	ASP	GLU	GLU	E	E	1 - 316	5 - 320
1	3	ASP	ASP	GLU	GLU	A	A	1 - 316	5 - 320
2	3	ASP	ASP	GLU	GLU	G	G	1 - 316	5 - 320
1	4	ASP	ASP	GLU	GLU	A	A	1 - 316	5 - 320
2	4	ASP	ASP	GLU	GLU	I	I	1 - 316	5 - 320
1	5	ASP	ASP	GLU	GLU	A	A	1 - 316	5 - 320
2	5	ASP	ASP	GLU	GLU	K	K	1 - 316	5 - 320
1	6	ALA	ALA	ILE	ILE	B	B	5 - 171	5 - 171
2	6	ALA	ALA	ILE	ILE	D	D	5 - 171	5 - 171
1	7	ALA	ALA	ILE	ILE	B	B	5 - 171	5 - 171
2	7	ALA	ALA	ILE	ILE	F	F	5 - 171	5 - 171
1	8	ALA	ALA	ARG	ARG	B	B	5 - 170	5 - 170
2	8	ALA	ALA	ARG	ARG	H	H	5 - 170	5 - 170
1	9	ALA	ALA	ARG	ARG	B	B	5 - 170	5 - 170
2	9	ALA	ALA	ARG	ARG	J	J	5 - 170	5 - 170
1	10	ALA	ALA	ARG	ARG	B	B	5 - 170	5 - 170
2	10	ALA	ALA	ARG	ARG	L	L	5 - 170	5 - 170
1	11	ASP	ASP	GLU	GLU	C	C	1 - 316	5 - 320
2	11	ASP	ASP	GLU	GLU	E	E	1 - 316	5 - 320
1	12	ASP	ASP	GLU	GLU	C	C	1 - 316	5 - 320
2	12	ASP	ASP	GLU	GLU	G	G	1 - 316	5 - 320
1	13	ASP	ASP	GLU	GLU	C	C	1 - 316	5 - 320
2	13	ASP	ASP	GLU	GLU	I	I	1 - 316	5 - 320
1	14	ASP	ASP	GLU	GLU	C	C	1 - 316	5 - 320
2	14	ASP	ASP	GLU	GLU	K	K	1 - 316	5 - 320
1	15	ALA	ALA	ILE	ILE	D	D	5 - 171	5 - 171
2	15	ALA	ALA	ILE	ILE	F	F	5 - 171	5 - 171
1	16	ALA	ALA	ARG	ARG	D	D	5 - 170	5 - 170
2	16	ALA	ALA	ARG	ARG	H	H	5 - 170	5 - 170
1	17	ALA	ALA	ARG	ARG	D	D	5 - 170	5 - 170
2	17	ALA	ALA	ARG	ARG	J	J	5 - 170	5 - 170
1	18	ALA	ALA	ARG	ARG	D	D	5 - 170	5 - 170
2	18	ALA	ALA	ARG	ARG	L	L	5 - 170	5 - 170
1	19	ASP	ASP	GLU	GLU	E	E	1 - 316	5 - 320
2	19	ASP	ASP	GLU	GLU	G	G	1 - 316	5 - 320
1	20	ASP	ASP	GLU	GLU	E	E	1 - 316	5 - 320
2	20	ASP	ASP	GLU	GLU	I	I	1 - 316	5 - 320
1	21	ASP	ASP	GLU	GLU	E	E	1 - 316	5 - 320
2	21	ASP	ASP	GLU	GLU	K	K	1 - 316	5 - 320
1	22	ALA	ALA	ARG	ARG	F	F	5 - 170	5 - 170
2	22	ALA	ALA	ARG	ARG	H	H	5 - 170	5 - 170
1	23	ALA	ALA	ARG	ARG	F	F	5 - 170	5 - 170
2	23	ALA	ALA	ARG	ARG	J	J	5 - 170	5 - 170
1	24	ALA	ALA	ARG	ARG	F	F	5 - 170	5 - 170
2	24	ALA	ALA	ARG	ARG	L	L	5 - 170	5 - 170
1	25	ASP	ASP	GLU	GLU	G	G	1 - 316	5 - 320
2	25	ASP	ASP	GLU	GLU	I	I	1 - 316	5 - 320
1	26	ASP	ASP	GLU	GLU	G	G	1 - 316	5 - 320
2	26	ASP	ASP	GLU	GLU	K	K	1 - 316	5 - 320
1	27	PHE	PHE	ILE	ILE	H	H	3 - 171	3 - 171
2	27	PHE	PHE	ILE	ILE	J	J	3 - 171	3 - 171
1	28	PHE	PHE	ILE	ILE	H	H	3 - 171	3 - 171
2	28	PHE	PHE	ILE	ILE	L	L	3 - 171	3 - 171
1	29	ASP	ASP	GLU	GLU	I	I	1 - 316	5 - 320
2	29	ASP	ASP	GLU	GLU	K	K	1 - 316	5 - 320
1	30	PHE	PHE	ILE	ILE	J	J	3 - 171	3 - 171
2	30	PHE	PHE	ILE	ILE	L	L	3 - 171	3 - 171

NCS ensembles :

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Protein , 2 types, 12 molecules ACEGIKBDFHJL

#1: Protein	Hemagglutinin Mass: 35333.891 Da / Num. of mol.: 6 / Fragment: HA1 subunit residues 19-339 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Influenza A virus / Strain: A/Shanghai/02/2013(H7N9) / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: R4NN21*PLUS
#2: Protein	Hemagglutinin Mass: 20884.959 Da / Num. of mol.: 6 / Fragment: HA2 subunit residues 340-517 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Influenza A virus / Strain: A/Shanghai/02/2013(H7N9) / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: R4NN21*PLUS

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Sugars , 4 types, 13 molecules

#3: Polysaccharide

2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose

Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DGlcpNAcb1-4DGlcpNAcb1-	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1	WURCS	PDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}	LINUCS	PDB-CARE

#4: Polysaccharide

beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...

Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1	WURCS	PDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}}	LINUCS	PDB-CARE

#5: Polysaccharide

beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1- ...

Type: oligosaccharide / Mass: 732.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1221m-1a_1-5]/1-1-2-3/a4-b1_a6-d1_b4-c1	WURCS	PDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}[(6+1)][a-L-Fucp]{}}}	LINUCS	PDB-CARE

#7: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Formula: C₈H₁₅NO₆

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

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Non-polymers , 2 types, 231 molecules

#6: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Ca
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 225 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.71 Å³/Da / Density % sol: 54.6 %
Crystal grow	Temperature: 293 K / Method: microbatch / pH: 8 Details: 0.2M CaCl2, 20% PEG3350, pH 8.0, Microbatch, temperature 293K

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Data collection

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 22-ID / Wavelength: 1 Å

Detector

Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Jul 3, 2013

Radiation

Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.852
1	1	L, H, K	2	0.063
1	1	-K, -L, H	3	0.085

Reflection

Resolution: 2.15→50 Å / Num. obs: 15241 / % possible obs: 99.9 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2

Reflection shell

Resolution: 2.15→2.21 Å / % possible all: 99.7

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASER		phasing
REFMAC	5.7.0029	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.12→49.07 Å / Cor.coef. F_o:F_c: 0.932 / Cor.coef. F_o:F_c free: 0.924 / SU B: 11.277 / SU ML: 0.141 / Cross valid method: THROUGHOUT / σ(F): 2 / ESU R: 0.054 / ESU R Free: 0.042 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25926	10047	5.1 %	RANDOM
R_work	0.23828	-	-	-
all	0.24	199965	-	-
obs	0.23935	188396	95.35 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 38.685 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-22.72 Å²	0 Å²	0 Å²
2-	-	9.13 Å²	0 Å²
3-	-	-	13.59 Å²

Refinement step

Cycle: LAST / Resolution: 2.12→49.07 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	22677	0	351	225	23253

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.018	0.019	23489
X-RAY DIFFRACTION	r_bond_other_d	0.009	0.02	21760
X-RAY DIFFRACTION	r_angle_refined_deg	1.865	1.954	31767
X-RAY DIFFRACTION	r_angle_other_deg	1.257	3.002	49839
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.685	5	2892
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.243	24.524	1167
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.399	15	3969
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.603	15	168
X-RAY DIFFRACTION	r_chiral_restr	0.12	0.2	3474
X-RAY DIFFRACTION	r_gen_planes_refined	0.012	0.02	27034
X-RAY DIFFRACTION	r_gen_planes_other	0.009	0.02	5572

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	18427	0.06
1	2	C	18427	0.06
2	1	A	18525	0.04
2	2	E	18525	0.04
3	1	A	18568	0.03
3	2	G	18568	0.03
4	1	A	18548	0.04
4	2	I	18548	0.04
5	1	A	18554	0.03
5	2	K	18554	0.03
6	1	B	9051	0.03
6	2	D	9051	0.03
7	1	B	9039	0.02
7	2	F	9039	0.02
8	1	B	8950	0.02
8	2	H	8950	0.02
9	1	B	8943	0.02
9	2	J	8943	0.02
10	1	B	8947	0.02
10	2	L	8947	0.02
11	1	C	18497	0.05
11	2	E	18497	0.05
12	1	C	18505	0.05
12	2	G	18505	0.05
13	1	C	18515	0.05
13	2	I	18515	0.05
14	1	C	18482	0.05
14	2	K	18482	0.05
15	1	D	9053	0.02
15	2	F	9053	0.02
16	1	D	8950	0.03
16	2	H	8950	0.03
17	1	D	8947	0.03
17	2	J	8947	0.03
18	1	D	8954	0.03
18	2	L	8954	0.03
19	1	E	18607	0.03
19	2	G	18607	0.03
20	1	E	18686	0.02
20	2	I	18686	0.02
21	1	E	18642	0.02
21	2	K	18642	0.02
22	1	F	8949	0.02
22	2	H	8949	0.02
23	1	F	8947	0.02
23	2	J	8947	0.02
24	1	F	8949	0.02
24	2	L	8949	0.02
25	1	G	18663	0.02
25	2	I	18663	0.02
26	1	G	18672	0.02
26	2	K	18672	0.02
27	1	H	9117	0.01
27	2	J	9117	0.01
28	1	H	9113	0.01
28	2	L	9113	0.01
29	1	I	18682	0.01
29	2	K	18682	0.01
30	1	J	9113	0.01
30	2	L	9113	0.01

LS refinement shell

Resolution: 2.116→2.171 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.471	351	-
R_work	0.421	5385	-
obs	-	-	37.64 %

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.2949	0.2774	0.2262	0.3867	0.2838	0.2356	-0.0449	0.045	-0.0199	-0.118	0.0563	-0.0188	-0.1007	0.0606	-0.0113	0.1484	-0.0355	0.0233	0.0245	-0.001	0.0098	-19.6169	-36.5674	31.7669
2	0.785	0.4359	0.4056	0.338	0.2513	0.2205	0.0663	-0.1366	0.0025	-0.0367	-0.0647	-0.0173	0.0164	-0.0778	-0.0016	0.1546	-0.0585	-0.0096	0.0629	0.0035	0.0107	3.3831	-5.0774	63.7735
3	0.412	0.3436	0.6101	0.3618	0.4174	1.2064	-0.0145	-0.0978	0.0784	-0.0361	-0.0559	0.0511	0.0606	-0.134	0.0704	0.1196	0.0296	-0.0236	0.0463	-0.0391	0.039	-45.4273	-19.4064	40.9784
4	0.2773	0.4586	0.3233	0.7888	0.554	0.498	0.0125	0.0085	-0.0448	-0.0433	0.0142	-0.0613	-0.0468	0.0009	-0.0267	0.145	-0.0208	-0.0125	0.0599	-0.0501	0.0529	-14.3414	3.5411	72.7899
5	0.6292	0.4321	0.1829	0.3869	0.2474	0.2792	0.052	0.0088	-0.0027	0.0841	-0.0481	-0.0216	0.0336	-0.0759	-0.004	0.1184	-0.0161	-0.0181	0.0354	0.0121	0.0148	-36.0057	-45.0407	58.8856
6	0.4349	0.295	0.4076	0.2606	0.4	0.6701	-0.0516	-0.0487	0.0135	-0.0733	-0.0057	0.0395	-0.063	0.0126	0.0574	0.1428	-0.0105	-0.0506	0.0344	0.0083	0.0244	-5.2577	-14.1346	81.4453
7	1.0847	0.3919	-0.4153	0.3073	-0.2611	0.2661	0.0644	-0.1957	-0.1043	0.0133	-0.0705	-0.0095	-0.0772	0.0998	0.0061	0.1468	-0.0396	0.0247	0.0639	0.0109	0.0225	-3.6527	-58.5174	83.0738
8	0.716	0.7516	-0.5613	0.9137	-0.6761	0.5079	-0.0436	0.0132	0.0043	-0.0462	0.0197	-0.0246	0.0714	-0.0253	0.024	0.1906	-0.0622	0.0292	0.0872	0.0247	0.0305	29.9022	-35.0449	53.2039
9	0.2884	-0.234	-0.2751	0.2412	0.2705	0.5076	-0.0088	0.0213	-0.0245	0.0357	-0.0425	0.0624	0.0271	0.0078	0.0513	0.106	0.0182	0.0009	0.0431	-0.0346	0.0445	-18.657	-5.3683	-3.5734
10	1.0546	-0.6967	-0.7758	0.4863	0.5772	0.7732	0.0645	0.0012	0.0186	-0.0734	-0.0181	-0.0366	-0.0513	-0.0357	-0.0463	0.1677	0.0387	0.0723	0.0615	-0.0178	0.0718	-42.1567	23.9039	29.7857
11	0.3834	-0.3859	-0.2895	0.7374	0.402	0.3244	-0.0045	-0.1181	0.0113	-0.0789	0.0503	-0.0497	-0.0323	0.0321	-0.0459	0.1369	0.0157	0.0114	0.0679	0.0166	0.0134	5.2911	-4.0012	18.6531
12	0.7402	-0.823	-0.9899	0.9697	1.0627	1.3728	0.0154	0.092	-0.0585	0.0003	-0.0874	0.0411	-0.0292	-0.0877	0.072	0.1447	0.0041	0.0166	0.1091	-0.0627	0.0449	-24.6632	29.2071	41.9358

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 316
2	X-RAY DIFFRACTION	1	A	401 - 402
3	X-RAY DIFFRACTION	2	B	5 - 171
4	X-RAY DIFFRACTION	2	B	500
5	X-RAY DIFFRACTION	3	C	1 - 316
6	X-RAY DIFFRACTION	3	C	401 - 403
7	X-RAY DIFFRACTION	4	D	5 - 171
8	X-RAY DIFFRACTION	4	D	500
9	X-RAY DIFFRACTION	5	E	1 - 316
10	X-RAY DIFFRACTION	5	E	402 - 407
11	X-RAY DIFFRACTION	6	F	5 - 171
12	X-RAY DIFFRACTION	6	F	500
13	X-RAY DIFFRACTION	7	G	1 - 316
14	X-RAY DIFFRACTION	7	G	401 - 402
15	X-RAY DIFFRACTION	8	H	3 - 171
16	X-RAY DIFFRACTION	8	H	500
17	X-RAY DIFFRACTION	9	I	1 - 316
18	X-RAY DIFFRACTION	9	I	401 - 403
19	X-RAY DIFFRACTION	10	J	3 - 171
20	X-RAY DIFFRACTION	10	J	500
21	X-RAY DIFFRACTION	11	K	1 - 316
22	X-RAY DIFFRACTION	11	K	401 - 403
23	X-RAY DIFFRACTION	12	L	3 - 171
24	X-RAY DIFFRACTION	12	L	500

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