PDB-4ln3: The crystal structure of hemagglutinin from a H7N9 influenza viru...

ID or keywords:

Entry

Database: PDB / ID: 4ln3

Title

The crystal structure of hemagglutinin from a H7N9 influenza virus (A/Shanghai/1/2013)

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: 2.65 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 / database_PDB_caveat / 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 / 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.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 / _entity.formula_weight / _entity.pdbx_description / _entity.pdbx_number_of_molecules / _entity.type / _pdbx_struct_assembly_gen.asym_id_list / _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_comp_id Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1	Oct 30, 2024	Group: Data collection / Database references ...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 / 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	4ln3_validation.pdf.gz	1.2 MB	Display	wwPDB validaton report
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Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ln/4ln3 ftp://data.pdbj.org/pub/pdb/validation_reports/ln/4ln3	HTTPS FTP

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Related structure data

Related structure data	4ln4C 4ln6C 4ln8C 4kth 4kw1 4kwm C: citing same article (ref.)
Similar structure data	4n62-2 3eym-d 6twh-2 4uo3-d 4n60-2 6twv-2 1mqn-d 5th0-d 4n62-1 4lkh-1 6idd-2 4wa1-1 4ln8-1 4ln6-5 2ypg-d 6tjy-2 5thb-d 6mxu-d 4lkj-1 4n5j-1 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

342 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
57.3 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
57.3 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

hetero molecules

K: Hemagglutinin

L: Hemagglutinin

hetero molecules

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

6

G: Hemagglutinin

H: Hemagglutinin

hetero molecules

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

7

I: Hemagglutinin

J: Hemagglutinin

hetero molecules

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

8

K: Hemagglutinin

L: Hemagglutinin

hetero molecules

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

Unit cell

Length a, b, c (Å)	154.297, 154.289, 154.933
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	GLY	GLY	PRO	PRO	A	A	0 - 315	4 - 319
2	1	GLY	GLY	PRO	PRO	C	C	0 - 315	4 - 319
1	2	GLY	GLY	PRO	PRO	A	A	0 - 315	4 - 319
2	2	GLY	GLY	PRO	PRO	E	E	0 - 315	4 - 319
1	3	GLY	GLY	PRO	PRO	A	A	0 - 315	4 - 319
2	3	GLY	GLY	PRO	PRO	G	G	0 - 315	4 - 319
1	4	GLY	GLY	PRO	PRO	A	A	0 - 315	4 - 319
2	4	GLY	GLY	PRO	PRO	I	I	0 - 315	4 - 319
1	5	GLY	GLY	PRO	PRO	A	A	0 - 315	4 - 319
2	5	GLY	GLY	PRO	PRO	K	K	0 - 315	4 - 319
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	ILE	ILE	GLN	GLN	B	B	6 - 168	6 - 168
2	8	ILE	ILE	GLN	GLN	H	H	6 - 168	6 - 168
1	9	ILE	ILE	GLN	GLN	B	B	6 - 168	6 - 168
2	9	ILE	ILE	GLN	GLN	J	J	6 - 168	6 - 168
1	10	ILE	ILE	GLN	GLN	B	B	6 - 168	6 - 168
2	10	ILE	ILE	GLN	GLN	L	L	6 - 168	6 - 168
1	11	GLY	GLY	PRO	PRO	C	C	0 - 315	4 - 319
2	11	GLY	GLY	PRO	PRO	E	E	0 - 315	4 - 319
1	12	GLY	GLY	PRO	PRO	C	C	0 - 315	4 - 319
2	12	GLY	GLY	PRO	PRO	G	G	0 - 315	4 - 319
1	13	GLY	GLY	PRO	PRO	C	C	0 - 315	4 - 319
2	13	GLY	GLY	PRO	PRO	I	I	0 - 315	4 - 319
1	14	GLY	GLY	PRO	PRO	C	C	0 - 315	4 - 319
2	14	GLY	GLY	PRO	PRO	K	K	0 - 315	4 - 319
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	ILE	ILE	GLN	GLN	D	D	6 - 168	6 - 168
2	16	ILE	ILE	GLN	GLN	H	H	6 - 168	6 - 168
1	17	ILE	ILE	GLN	GLN	D	D	6 - 168	6 - 168
2	17	ILE	ILE	GLN	GLN	J	J	6 - 168	6 - 168
1	18	ILE	ILE	GLN	GLN	D	D	6 - 168	6 - 168
2	18	ILE	ILE	GLN	GLN	L	L	6 - 168	6 - 168
1	19	GLY	GLY	PRO	PRO	E	E	0 - 315	4 - 319
2	19	GLY	GLY	PRO	PRO	G	G	0 - 315	4 - 319
1	20	GLY	GLY	PRO	PRO	E	E	0 - 315	4 - 319
2	20	GLY	GLY	PRO	PRO	I	I	0 - 315	4 - 319
1	21	GLY	GLY	PRO	PRO	E	E	0 - 315	4 - 319
2	21	GLY	GLY	PRO	PRO	K	K	0 - 315	4 - 319
1	22	ILE	ILE	GLN	GLN	F	F	6 - 168	6 - 168
2	22	ILE	ILE	GLN	GLN	H	H	6 - 168	6 - 168
1	23	ILE	ILE	GLN	GLN	F	F	6 - 168	6 - 168
2	23	ILE	ILE	GLN	GLN	J	J	6 - 168	6 - 168
1	24	ILE	ILE	GLN	GLN	F	F	6 - 168	6 - 168
2	24	ILE	ILE	GLN	GLN	L	L	6 - 168	6 - 168
1	25	GLY	GLY	PRO	PRO	G	G	0 - 315	4 - 319
2	25	GLY	GLY	PRO	PRO	I	I	0 - 315	4 - 319
1	26	GLY	GLY	PRO	PRO	G	G	0 - 315	4 - 319
2	26	GLY	GLY	PRO	PRO	K	K	0 - 315	4 - 319
1	27	ILE	ILE	ASN	ASN	H	H	6 - 169	6 - 169
2	27	ILE	ILE	ASN	ASN	J	J	6 - 169	6 - 169
1	28	ILE	ILE	ASN	ASN	H	H	6 - 169	6 - 169
2	28	ILE	ILE	ASN	ASN	L	L	6 - 169	6 - 169
1	29	GLY	GLY	PRO	PRO	I	I	0 - 315	4 - 319
2	29	GLY	GLY	PRO	PRO	K	K	0 - 315	4 - 319
1	30	ILE	ILE	ASN	ASN	J	J	6 - 169	6 - 169
2	30	ILE	ILE	ASN	ASN	L	L	6 - 169	6 - 169

NCS ensembles :

#1: Protein

Hemagglutinin

Mass: 35379.805 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: 20871.959 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

#3: 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.: 3
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

#4: 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.: 11
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

#5: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 263 / Source method: isolated from a natural source / Formula: H₂O

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: 2.73 Å³/Da / Density % sol: 54.98 %
Crystal grow	Temperature: 293 K / Method: microbatch / pH: 8.5 Details: 0.2M MgCl2, 0.1M Tris-HCl pH8.5, 16% PEG4000, Microbatch, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
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	Resolution: 2.65→50 Å / Num. obs: 8263 / % possible obs: 99.9 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2
Reflection shell	Resolution: 2.65→2.72 Å / % possible all: 99.9

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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: 2.65→49.02 Å / Cor.coef. F_o:F_c: 0.943 / Cor.coef. F_o:F_c free: 0.931 / SU B: 25.663 / SU ML: 0.248 / Cross valid method: THROUGHOUT / σ(F): 2 / ESU R: 0.861 / ESU R Free: 0.313 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24411	5396	5 %	RANDOM
R_work	0.21058	-	-	-
all	0.213	-	-	-
obs	0.21224	102348	99.91 %	-

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: 69.285 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.48 Å²	0 Å²	0 Å²
2-	-	-1.28 Å²	0 Å²
3-	-	-	0.79 Å²

Refinement step

Cycle: LAST / Resolution: 2.65→49.02 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	22542	0	271	263	23076

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.013	0.019	23277
X-RAY DIFFRACTION	r_bond_other_d	0.005	0.02	21509
X-RAY DIFFRACTION	r_angle_refined_deg	1.649	1.95	31464
X-RAY DIFFRACTION	r_angle_other_deg	1.107	3.003	49283
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.041	5	2877
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.303	24.574	1161
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	20.296	15	3951
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.904	15	165
X-RAY DIFFRACTION	r_chiral_restr	0.097	0.2	3416
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	26887
X-RAY DIFFRACTION	r_gen_planes_other	0.005	0.02	5532
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

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	18415	0.05
1	2	C	18415	0.05
2	1	A	18518	0.04
2	2	E	18518	0.04
3	1	A	18448	0.05
3	2	G	18448	0.05
4	1	A	18412	0.05
4	2	I	18412	0.05
5	1	A	18438	0.04
5	2	K	18438	0.04
6	1	B	8919	0.05
6	2	D	8919	0.05
7	1	B	8951	0.06
7	2	F	8951	0.06
8	1	B	8659	0.06
8	2	H	8659	0.06
9	1	B	8674	0.06
9	2	J	8674	0.06
10	1	B	8649	0.06
10	2	L	8649	0.06
11	1	C	18461	0.05
11	2	E	18461	0.05
12	1	C	18400	0.04
12	2	G	18400	0.04
13	1	C	18382	0.05
13	2	I	18382	0.05
14	1	C	18475	0.04
14	2	K	18475	0.04
15	1	D	8984	0.04
15	2	F	8984	0.04
16	1	D	8691	0.05
16	2	H	8691	0.05
17	1	D	8697	0.05
17	2	J	8697	0.05
18	1	D	8677	0.05
18	2	L	8677	0.05
19	1	E	18470	0.04
19	2	G	18470	0.04
20	1	E	18441	0.05
20	2	I	18441	0.05
21	1	E	18481	0.04
21	2	K	18481	0.04
22	1	F	8728	0.04
22	2	H	8728	0.04
23	1	F	8712	0.04
23	2	J	8712	0.04
24	1	F	8680	0.06
24	2	L	8680	0.06
25	1	G	18612	0.03
25	2	I	18612	0.03
26	1	G	18533	0.03
26	2	K	18533	0.03
27	1	H	8889	0.03
27	2	J	8889	0.03
28	1	H	8866	0.04
28	2	L	8866	0.04
29	1	I	18503	0.04
29	2	K	18503	0.04
30	1	J	8874	0.04
30	2	L	8874	0.04

LS refinement shell

Resolution: 2.65→2.719 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.442	378	-
R_work	0.382	7467	-
obs	-	-	99.89 %

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	0.4455	-0.442	-0.421	0.5958	0.7434	1.1236	-0.067	0.1069	-0.0929	0.1341	-0.065	0.1238	0.155	0.0265	0.132	0.1046	-0.0742	0.0286	0.1715	-0.0312	0.0604	57.9363	-6.7572	2.03
2	0.9346	-0.4882	-0.6305	0.2719	0.3227	0.5899	0.0224	0.028	0.0928	0.007	0.0357	-0.046	0.0652	-0.1137	-0.0581	0.0862	-0.0038	0.0415	0.199	-0.0207	0.0693	34.9746	24.5009	33.8693
3	0.633	-0.7625	-0.4837	1.1443	0.4371	0.4906	-0.0696	-0.1389	0.1394	-0.0197	0.1415	-0.1553	0.1021	0.1006	-0.0719	0.0802	0.0343	-0.0618	0.1484	-0.0252	0.109	83.9618	2.1652	19.3035
4	0.2757	-0.2646	-0.4619	0.6128	0.6616	0.9591	0.0478	0.0481	0.0245	0.1221	-0.0553	-0.0489	0.041	-0.0781	0.0075	0.0977	0.0286	0.0043	0.1554	-0.0377	0.0979	52.67	33.7351	42.3245
5	1.1673	-0.4404	-0.72	0.5151	0.4646	0.5621	0.1396	0.1558	-0.0132	-0.0944	-0.064	-0.1173	-0.1189	-0.1382	-0.0757	0.0528	0.0303	0.0319	0.1853	0.0761	0.091	75.1322	19.2137	-6.7344
6	0.5201	-0.5368	-0.2267	0.8569	0.3894	0.1967	-0.0552	0.0625	0.1272	0.0944	0.025	-0.0203	0.0502	-0.0193	0.0302	0.0601	0.0442	0.0294	0.1752	0.0127	0.1271	43.3948	42.1742	24.6215
7	0.2609	-0.3323	0.1665	1.1983	-0.1579	0.1919	-0.0363	0.0102	-0.0173	0.1164	0.0804	-0.076	-0.0133	-0.1122	-0.0441	0.0835	0.023	-0.0683	0.2103	0.0072	0.0717	98.0249	34.0728	44.3892
8	1.2633	-0.8993	0.8544	0.79	-0.6516	0.5916	0.0564	0.0529	0.0629	-0.08	-0.0647	0.0413	0.0609	0.0499	0.0084	0.1234	0.0976	-0.0925	0.2101	0.0271	0.1721	74.8306	66.989	15.0548
9	0.1902	0.1184	0.0996	0.188	0.2528	0.9635	-0.0346	-0.0236	0.0766	-0.0141	-0.0365	-0.0312	0.0568	-0.1231	0.0711	0.0524	-0.0785	-0.0012	0.18	-0.0189	0.1294	32.8988	-20.8734	34.2441
10	0.3312	0.5601	0.369	1.0043	0.5534	0.5087	0.0253	0.0305	-0.0404	0.084	0.0105	-0.0527	-0.0152	0.0455	-0.0358	0.1338	-0.1092	-0.0239	0.2188	-0.1043	0.1293	62.1425	2.3168	67.2895
11	0.9394	0.0757	-0.2878	0.2143	-0.131	0.21	0.0723	0.0691	0.1164	0.091	-0.0363	0.0124	0.005	0.0042	-0.0361	0.1183	-0.0041	0.0206	0.1539	0.0734	0.092	43.0761	44.2361	-20.9868
12	0.4468	0.331	-0.4915	0.2962	-0.4854	0.8353	-0.05	-0.0119	-0.059	-0.0287	0.0182	-0.0374	0.0406	-0.0901	0.0318	0.1205	-0.0385	0.0865	0.2468	0.1019	0.1394	10.1301	15.0374	2.2857

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	0 - 315
2	X-RAY DIFFRACTION	1	A	401 - 404
3	X-RAY DIFFRACTION	2	B	5 - 171
4	X-RAY DIFFRACTION	2	B	500
5	X-RAY DIFFRACTION	3	C	0 - 315
6	X-RAY DIFFRACTION	3	C	800 - 802
7	X-RAY DIFFRACTION	4	D	5 - 171
8	X-RAY DIFFRACTION	4	D	500
9	X-RAY DIFFRACTION	5	E	0 - 315
10	X-RAY DIFFRACTION	5	E	401 - 404
11	X-RAY DIFFRACTION	6	F	5 - 171
12	X-RAY DIFFRACTION	6	F	500
13	X-RAY DIFFRACTION	7	G	0 - 315
14	X-RAY DIFFRACTION	7	G	800
15	X-RAY DIFFRACTION	8	H	6 - 169
16	X-RAY DIFFRACTION	8	H	500
17	X-RAY DIFFRACTION	9	I	0 - 315
18	X-RAY DIFFRACTION	9	I	800
19	X-RAY DIFFRACTION	10	J	6 - 169
20	X-RAY DIFFRACTION	10	J	500
21	X-RAY DIFFRACTION	11	K	0 - 315
22	X-RAY DIFFRACTION	11	K	800
23	X-RAY DIFFRACTION	12	L	6 - 169
24	X-RAY DIFFRACTION	12	L	500

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