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- PDB-6fyu: Structure of H7(A/Shanghai/2/2013) Influenza Hemagglutinin in com... -

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Basic information

Entry
Database: PDB / ID: 6fyu
TitleStructure of H7(A/Shanghai/2/2013) Influenza Hemagglutinin in complex SD36
Components
  • (Hemagglutinin) x 2
  • Single domain antibody SD36
KeywordsVIRAL PROTEIN / Influenza / single domain antibody / hemagglutinin
Function / homology
Function and homology information


viral budding from plasma membrane / clathrin-dependent endocytosis of virus by host cell / host cell surface receptor binding / apical plasma membrane / 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 / membrane
Similarity search - Function
Hemagglutinin; Chain A, domain 2 / Hemagglutinin Chain A, Domain 2 / Hemagglutinin Ectodomain; Chain B - #10 / Hemagglutinin Ectodomain; Chain B / Hemagglutinin (Ha1 Chain); Chain: A; domain 1 / Haemagglutinin, alpha/beta domain, HA1 chain / Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B ...Hemagglutinin; Chain A, domain 2 / Hemagglutinin Chain A, Domain 2 / Hemagglutinin Ectodomain; Chain B - #10 / Hemagglutinin Ectodomain; Chain B / Hemagglutinin (Ha1 Chain); Chain: A; domain 1 / Haemagglutinin, alpha/beta domain, HA1 chain / Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B / Viral capsid/haemagglutinin protein / Ribbon / Alpha-Beta Complex / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Hemagglutinin / Hemagglutinin / Hemagglutinin
Similarity search - Component
Biological speciesInfluenza A virus
Lama glama (llama)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.643 Å
AuthorsLaursen, N.S. / Wilson, I.A.
Funding support United States, 2items
OrganizationGrant numberCountry
National Institutes of HealthR56 AI117675 United States
National Institutes of HealthR56 AI127371 United States
CitationJournal: Science / Year: 2018
Title: Universal protection against influenza infection by a multidomain antibody to influenza hemagglutinin.
Authors: Nick S Laursen / Robert H E Friesen / Xueyong Zhu / Mandy Jongeneelen / Sven Blokland / Jan Vermond / Alida van Eijgen / Chan Tang / Harry van Diepen / Galina Obmolova / Marijn van der Neut ...Authors: Nick S Laursen / Robert H E Friesen / Xueyong Zhu / Mandy Jongeneelen / Sven Blokland / Jan Vermond / Alida van Eijgen / Chan Tang / Harry van Diepen / Galina Obmolova / Marijn van der Neut Kolfschoten / David Zuijdgeest / Roel Straetemans / Ryan M B Hoffman / Travis Nieusma / Jesper Pallesen / Hannah L Turner / Steffen M Bernard / Andrew B Ward / Jinquan Luo / Leo L M Poon / Anna P Tretiakova / James M Wilson / Maria P Limberis / Ronald Vogels / Boerries Brandenburg / Joost A Kolkman / Ian A Wilson /
Abstract: Broadly neutralizing antibodies against highly variable pathogens have stimulated the design of vaccines and therapeutics. We report the use of diverse camelid single-domain antibodies to influenza ...Broadly neutralizing antibodies against highly variable pathogens have stimulated the design of vaccines and therapeutics. We report the use of diverse camelid single-domain antibodies to influenza virus hemagglutinin to generate multidomain antibodies with impressive breadth and potency. Multidomain antibody MD3606 protects mice against influenza A and B infection when administered intravenously or expressed locally from a recombinant adeno-associated virus vector. Crystal and single-particle electron microscopy structures of these antibodies with hemagglutinins from influenza A and B viruses reveal binding to highly conserved epitopes. Collectively, our findings demonstrate that multidomain antibodies targeting multiple epitopes exhibit enhanced virus cross-reactivity and potency. In combination with adeno-associated virus-mediated gene delivery, they may provide an effective strategy to prevent infection with influenza virus and other highly variable pathogens.
History
DepositionMar 12, 2018Deposition site: PDBE / Processing site: PDBE
Revision 1.0Nov 7, 2018Provider: repository / Type: Initial release
Revision 1.1Nov 14, 2018Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 2.0Jul 8, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Database references / Derived calculations / Polymer sequence / Source and taxonomy / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / entity_poly / entity_poly_seq / entity_src_gen / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_poly_seq_scheme / pdbx_unobs_or_zero_occ_residues / struct_asym / struct_ref / struct_ref_seq / struct_ref_seq_dif
Item: _atom_site.label_entity_id / _chem_comp.type ..._atom_site.label_entity_id / _chem_comp.type / _pdbx_entity_nonpoly.entity_id / _pdbx_nonpoly_scheme.entity_id / _struct_asym.entity_id / _struct_ref_seq.db_align_beg / _struct_ref_seq.db_align_end / _struct_ref_seq.pdbx_db_accession / _struct_ref_seq.ref_id
Revision 3.0Jul 29, 2020Group: Atomic model / Data collection ...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 / 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_seq_id / _atom_site.label_asym_id / _atom_site.label_entity_id / _atom_site_anisotrop.pdbx_auth_asym_id / _atom_site_anisotrop.pdbx_auth_seq_id / _atom_site_anisotrop.pdbx_label_asym_id / _chem_comp.name / _pdbx_entity_nonpoly.entity_id / _pdbx_entity_nonpoly.name / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_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 / _struct_conn.ptnr2_label_seq_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 3.1Oct 9, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Hemagglutinin
B: Hemagglutinin
C: Single domain antibody SD36
D: Hemagglutinin
E: Hemagglutinin
F: Single domain antibody SD36
G: Hemagglutinin
H: Hemagglutinin
I: Single domain antibody SD36
hetero molecules


Theoretical massNumber of molelcules
Total (without water)211,63325
Polymers208,2779
Non-polymers3,35616
Water6,395355
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area39230 Å2
ΔGint-156 kcal/mol
Surface area75620 Å2
MethodPISA
Unit cell
Length a, b, c (Å)101.424, 128.159, 192.104
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

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Protein , 1 types, 3 molecules BEH

#2: Protein Hemagglutinin


Mass: 21081.207 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Gene: HA / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: A0A0C4ZTH5, UniProt: A0A097PHH8*PLUS

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Antibody , 2 types, 6 molecules ADGCFI

#1: Antibody Hemagglutinin


Mass: 34993.559 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Gene: HA / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: A0A4Y5QYN9, UniProt: A0A097PHH8*PLUS
#3: Antibody Single domain antibody SD36


Mass: 13350.808 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Lama glama (llama) / Cell line (production host): HEK293 Expi / Production host: Homo sapiens (human)

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Sugars , 2 types, 12 molecules

#4: 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.: 3 / Source method: isolated from a natural source / References: UniProt: A0A097PHH8*PLUS
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#5: 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.: 9 / Source method: isolated from a natural source / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 2 types, 359 molecules

#6: Chemical
ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Formula: Na
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 355 / Source method: isolated from a natural source / Formula: H2O

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Details

Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.99 Å3/Da / Density % sol: 58.88 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / Details: 0.2 M Tri-potassium citrate, 20 % PEG3350

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.0332 Å
DetectorType: MARRESEARCH / Detector: CCD / Date: Oct 24, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0332 Å / Relative weight: 1
ReflectionResolution: 2.64→50 Å / Num. obs: 73520 / % possible obs: 100 % / Redundancy: 7.5 % / Rpim(I) all: 0.05 / Rsym value: 0.14 / Net I/σ(I): 13.2
Reflection shellResolution: 2.64→2.74 Å

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Processing

Software
NameVersionClassification
PHENIXdev_1839refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.643→48.026 Å / SU ML: 0.32 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 21.92
RfactorNum. reflection% reflection
Rfree0.2162 2000 2.72 %
Rwork0.1864 --
obs0.1872 73519 99.4 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 2.643→48.026 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14227 0 214 355 14796
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00314745
X-RAY DIFFRACTIONf_angle_d0.73119962
X-RAY DIFFRACTIONf_dihedral_angle_d12.8065431
X-RAY DIFFRACTIONf_chiral_restr0.032177
X-RAY DIFFRACTIONf_plane_restr0.0032622
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.6434-2.70950.33971310.28474660X-RAY DIFFRACTION92
2.7095-2.78270.28811420.2565074X-RAY DIFFRACTION100
2.7827-2.86460.27211410.23575079X-RAY DIFFRACTION100
2.8646-2.9570.25461420.22885063X-RAY DIFFRACTION100
2.957-3.06270.26291430.235088X-RAY DIFFRACTION100
3.0627-3.18530.27641410.22015094X-RAY DIFFRACTION100
3.1853-3.33020.27021440.21525114X-RAY DIFFRACTION100
3.3302-3.50580.23621420.20265116X-RAY DIFFRACTION100
3.5058-3.72530.18521430.18135103X-RAY DIFFRACTION100
3.7253-4.01280.21731440.16845147X-RAY DIFFRACTION100
4.0128-4.41640.17431450.14865153X-RAY DIFFRACTION100
4.4164-5.05490.14331440.14395163X-RAY DIFFRACTION100
5.0549-6.36630.22031460.1655234X-RAY DIFFRACTION100
6.3663-48.03390.20111520.18145431X-RAY DIFFRACTION100
Refinement TLS params.

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

IDL11 (°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)
11.7416-1.7428-0.8731.81761.0430.6230.1471-0.21160.488-0.21780.1622-0.432-0.12510.1898-0.30.2717-0.01960.07370.35260.00780.404147.147149.96367.4285
22.3963-0.8789-1.89151.75640.72282.35090.06060.06970.10680.0544-0.00510.0857-0.0801-0.0726-0.06170.18650.0023-0.01730.2096-0.00780.3032-2.6114167.461126.5572
31.5662-0.7547-0.34923.53242.01213.5128-0.1514-0.1856-0.00590.39290.3441-0.06120.24030.2351-0.1830.23650.05750.01180.25070.00750.282-7.2181163.520139.0466
41.3290.6769-0.42771.1891-0.37212.1135-0.02120.1053-0.2504-0.06720.06710.07820.1835-0.1156-0.01080.22480.0491-0.01730.1794-0.00650.3188-6.2167157.310828.1385
52.0525-0.639-0.45420.60640.2180.8833-0.04780.1891-0.0475-0.10830.0025-0.0446-0.0647-0.02610.01760.2473-0.0236-0.00340.25090.01780.275230.4647154.17212.736
66.116-0.0538-1.9021.70960.10853.0669-0.15170.5826-0.0729-0.1370.0258-0.21550.1054-0.12170.13320.3266-0.00920.03630.2239-0.02520.259354.9535140.7754-5.5226
73.9869-0.3364-0.59092.9865-1.31471.9773-0.0731-0.10520.0148-0.23620.2852-0.15250.0758-0.0304-0.22070.29340.001-0.00530.37040.01710.403318.7751154.606723.2821
87.0001-2.6088-6.59431.25662.59767.3976-0.3801-0.3281-0.57420.00820.03860.13250.31730.43120.34980.2513-0.02860.05510.26880.01530.354140.9216140.813715.5169
93.1425-0.4306-0.133.9770.7813.9606-0.34120.583-0.7385-0.2404-0.1797-0.28540.96160.11620.41780.61010.00120.25230.4779-0.11080.582866.3562126.0522-14.2624
102.04819.01614.94448.2768-1.80897.64720.330301.22430.3049-0.22870.4543-0.9620.00050.03340.3232-0.01790.15810.365-0.00890.444231.143153.9622-17.7536
114.44580.1597-0.24422.2682-0.7682.0636-0.11380.45410.1184-0.32260.04110.32040.2363-0.70220.03460.2883-0.0775-0.02970.5221-0.04960.279724.689145.5284-15.1996
122.0746-7.1793-0.41597.76730.8942.37790.0097-0.25990.4216-0.1712-0.13390.1679-0.6287-1.88010.12760.3652-0.00870.04940.7079-0.06910.445322.2585148.5174-4.7354
132.06412.1128-4.20270.9538-0.27382.6367-0.0557-0.365-0.47980.1823-0.13070.15970.3345-0.41130.16290.2656-0.09280.03670.39170.00620.35334.3595136.8802-7.6512
147.85281.4252-3.67763.1107-1.48884.88720.1190.1404-0.48230.1599-0.0090.04690.1464-0.2845-0.12090.2918-0.0866-0.02210.4345-0.02220.354426.9911139.3754-13.7389
153.2787-0.2961.50332.14120.99911.16070.2331-0.8447-0.38680.2403-0.33940.49820.3493-0.52480.05750.3326-0.09590.03910.606-0.01110.434217.6968144.7597-10.6471
160.95570.128-1.88320.3182-0.80954.8173-0.0274-0.08360.4268-0.07160.0882-0.1051-0.6130.297-0.10520.2621-0.04720.01750.3009-0.03850.2638.0998147.3227-3.8438
177.21131.93681.04263.6319-0.38953.4644-0.22290.05830.67840.12560.0920.2647-0.1455-0.31230.17560.25480.01490.02060.3732-0.1220.375724.7382151.6278-10.5766
183.0407-1.4255-1.29831.16990.92813.4952-0.3133-0.9266-0.33940.23870.2312-0.00450.55940.40680.08160.3230.06130.00330.44140.07920.428353.2758127.849231.9073
192.5054-1.5471-0.62474.1870.61621.7359-0.5059-0.45660.09520.37130.73150.22670.12620.0919-0.22260.46780.0274-0.0230.68240.01120.360717.0721166.367859.7871
203.0754-1.0534-0.70253.47171.15931.1614-0.3854-0.32020.039-0.22980.47860.56730.2370.0487-0.07180.4942-0.0153-0.11530.790.07610.379714.0661165.354956.4683
212.9523-1.4262-1.73682.71811.34263.4313-0.1713-0.83980.20250.34050.2646-0.36170.10380.3183-0.09250.27370.0116-0.04520.49610.01910.277743.889139.361940.556
223.9654-1.1415-1.58461.2030.41611.4959-0.0013-0.2325-0.1638-0.08620.0513-0.24280.16580.2468-0.06990.30390.0385-0.0010.27780.03220.314456.9959131.41621.802
232.2205-1.4341.17714.93980.0090.7772-0.42330.3441-0.7134-1.12020.4811-0.73741.20981.26050.29370.93840.10990.35160.7916-0.07160.897881.2938115.9633-2.8475
247.45480.97080.3472.02-3.50748.06740.0145-0.2257-1.360.78670.2793-0.36650.0099-0.4986-0.23070.3159-0.08510.03570.49310.06850.557874.8399150.467337.041
257.67840.23161.79674.14842.40528.78680.4556-0.31630.0374-0.3765-0.2011-1.152-0.86490.5386-0.08010.3489-0.0314-0.01270.4102-0.08330.619966.9209171.439728.8989
269.4791-7.32690.60252.0611-3.76556.87310.16660.0620.48130.38950.176-0.09780.07160.3688-0.34620.3348-0.0901-0.00670.3971-0.08540.450173.4365157.009829.9539
271.8333-0.00060.94494.116-0.3621.5404-0.1477-0.28870.32570.40060.1061-0.53550.2845-0.0992-0.00650.2695-0.0058-0.03210.4437-0.04690.218967.2377149.5331.9952
281.3256-1.053-2.02742.10271.90182.1196-0.1483-1.06920.67571.37250.09141.16660.63740.39190.05670.4343-0.03470.04870.6679-0.0310.370158.9049155.642935.3878
295.0982-4.2545-2.15647.7550.72062.59110.23430.279-0.0186-0.82870.03920.1129-0.1817-0.2553-0.20240.28530.11540.03170.51590.04370.314763.2227147.121421.351
303.6221-3.1756-0.21137.5162-0.31763.5299-0.10190.7527-0.0194-0.2627-0.19030.2991-0.2242-0.30850.26120.27730.0074-0.05030.48150.03280.281762.0421156.965923.6934
312.1888-9.5261-1.85832.09062.80522.51810.6213-0.20490.8023-0.8383-0.0605-0.8338-0.0552-0.1536-0.47570.3718-0.01460.07130.49050.00570.594272.9722154.143525.4322
320.7528-0.31960.12654.5453-1.02492.5223-0.0444-0.30970.2536-0.08260.0394-0.0784-0.332-0.2952-0.03260.32730.05910.04440.4824-0.02310.340262.2834162.606331.915
335.0562-3.1426-2.7992.95252.29421.762-0.3564-0.22-0.12610.67990.01230.38740.6645-0.10790.20370.3206-0.037-0.02520.41050.01610.343562.5202140.85631.2004
346.4958-1.4022-2.05047.2978-4.34334.824-0.1767-1.1708-0.26530.28520.1216-0.13970.6189-0.6770.01410.3919-0.02370.05460.54440.03680.272465.7123147.88638.1875
352.0209-2.27942.37064.5591-0.4142.0438-0.5157-0.47480.83070.6941-0.0643-0.3463-0.6703-0.00680.48190.4138-0.033-0.02840.4789-0.11870.503565.538168.329735.1921
363.6042-0.8033-1.89570.85590.55121.787-0.11690.5506-0.557-0.2719-0.11560.19960.0178-0.28330.20980.4636-0.07950.06170.2979-0.04160.381930.7397120.59368.0892
371.7428-1.53140.22152.02220.01411.1054-0.4713-0.5264-0.59350.690.54440.9437-0.0252-0.4493-0.05010.6550.08940.3180.56210.26160.6963-4.7978133.703950.1218
381.7919-1.17330.20532.475-0.46331.8825-0.3178-0.6684-0.15141.0540.36520.3492-0.4678-0.3519-0.07060.95370.21370.26420.52320.14010.4496-5.943146.665755.3982
391.5748-0.29030.27592.65540.94292.3382-0.229-0.7719-0.41151.16450.43980.0046-0.3621-0.2809-0.19880.94080.1830.25410.6070.29250.53672.6873137.743356.9169
402.39530.2127-1.83712.05150.0672.5433-0.1323-0.272-0.4730.3325-0.04720.02660.31460.12270.16760.3107-0.07160.05610.30710.08970.513515.0193124.833128.3869
414.8188-3.0985-4.10275.55843.30964.96910.23430.7639-0.4579-0.6421-0.3921-0.01280.0936-0.50090.21190.4416-0.0378-0.01490.2879-0.03180.269531.3534123.09356.3462
424.1418-1.29830.58114.10451.90334.5126-0.18340.4195-0.7327-1.0823-0.01190.27020.4731-0.1190.14310.7128-0.11840.14550.3625-0.08610.560145.0376110.0631-1.6278
434.2179-2.7099-3.46034.13083.67767.1418-0.097-0.0389-0.6982-0.53180.11950.11070.12520.2317-0.17690.53710.02740.07260.2329-0.02050.460543.8814110.942910.9607
440.62080.28281.16512.59660.4714.144-0.3197-0.5974-0.55090.65020.5143-0.25280.7280.5606-0.10340.5346-0.04050.00060.43930.06570.630923.6841128.17534.3558
452.05437.26313.06292.0125-0.3124.6156-0.06780.25660.1343-0.87710.52280.753-0.0585-0.4121-0.41110.4256-0.06410.07710.40220.09130.58035.5441140.596433.7287
466.0461-4.9297-4.66614.77823.8614.16190.2679-0.20030.0988-0.46770.0407-0.3058-0.09340.2031-0.30090.3233-0.02010.04680.25630.0050.288235.6727130.408816.3733
475.26-4.53681.02895.3036-2.35131.7838-0.28570.47750.4246-0.2019-0.1081-0.4438-0.1504-0.01160.28850.8108-0.02640.1870.3921-0.08330.797660.8114113.5022-4.2135
483.77070.2306-1.50363.05320.5772.7368-0.5190.003-0.9852-0.51870.3178-0.43460.93240.20750.1280.96330.11740.18340.4544-0.05590.818559.6667102.4203-0.3335
491.0313-0.22671.99141.9887-0.15517.0216-0.1550.6082-0.8296-0.2953-0.1877-0.41050.87621.08070.32170.77220.20490.35140.6277-0.09051.111570.701105.213-4.8173
502.30370.3980.64651.8810.94054.292-0.293-0.3644-0.7107-0.33940.1657-0.07370.8195-0.11220.091.14630.06180.0740.53630.15640.71235.178995.446534.8243
512.84131.35112.05014.3676-1.23612.7981-0.2123-0.042-0.3404-0.13290.0784-0.22080.35470.3490.02990.7447-0.080.15540.4150.08120.43833.9821102.375825.1231
524.4224-0.001-1.30112.8878-0.19195.1104-0.1286-0.5173-0.06420.30790.1250.21180.41840.2523-0.0610.57320.0344-0.00510.27990.04590.300537.052107.987431.0833
533.0429-1.1627-1.80084.41952.6166.9839-0.0473-0.4704-0.9139-0.17870.2455-0.4520.10540.0686-0.11420.87330.0640.17860.5190.13530.659841.632397.319328.6485
542.01074.0737-1.37271.1205-0.96633.3072-0.0203-0.11631.4023-0.0305-0.20370.2252-0.85490.0870.02420.89960.06560.00340.65790.07230.676134.9597105.805444.9093
553.24720.9625-2.06252.641-1.22453.0065-0.32640.0632-0.2302-0.21860.3961-0.01631.1529-0.7072-0.12740.7244-0.04650.0490.37060.10070.432930.3196103.694926.5639
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 11 through 51 )
2X-RAY DIFFRACTION2chain 'A' and (resid 52 through 163 )
3X-RAY DIFFRACTION3chain 'A' and (resid 164 through 237 )
4X-RAY DIFFRACTION4chain 'A' and (resid 238 through 268 )
5X-RAY DIFFRACTION5chain 'A' and (resid 269 through 328 )
6X-RAY DIFFRACTION6chain 'B' and (resid 1 through 55 )
7X-RAY DIFFRACTION7chain 'B' and (resid 56 through 74 )
8X-RAY DIFFRACTION8chain 'B' and (resid 75 through 126 )
9X-RAY DIFFRACTION9chain 'B' and (resid 127 through 172 )
10X-RAY DIFFRACTION10chain 'C' and (resid 1 through 7 )
11X-RAY DIFFRACTION11chain 'C' and (resid 8 through 39 )
12X-RAY DIFFRACTION12chain 'C' and (resid 40 through 51 )
13X-RAY DIFFRACTION13chain 'C' and (resid 52 through 59 )
14X-RAY DIFFRACTION14chain 'C' and (resid 60 through 82 )
15X-RAY DIFFRACTION15chain 'C' and (resid 82A through 94 )
16X-RAY DIFFRACTION16chain 'C' and (resid 95 through 100E)
17X-RAY DIFFRACTION17chain 'C' and (resid 100F through 112 )
18X-RAY DIFFRACTION18chain 'D' and (resid 11 through 51 )
19X-RAY DIFFRACTION19chain 'D' and (resid 52 through 213 )
20X-RAY DIFFRACTION20chain 'D' and (resid 214 through 268 )
21X-RAY DIFFRACTION21chain 'D' and (resid 269 through 327 )
22X-RAY DIFFRACTION22chain 'E' and (resid 5 through 162 )
23X-RAY DIFFRACTION23chain 'E' and (resid 163 through 172 )
24X-RAY DIFFRACTION24chain 'F' and (resid 1 through 7 )
25X-RAY DIFFRACTION25chain 'F' and (resid 8 through 17 )
26X-RAY DIFFRACTION26chain 'F' and (resid 18 through 25 )
27X-RAY DIFFRACTION27chain 'F' and (resid 26 through 39 )
28X-RAY DIFFRACTION28chain 'F' and (resid 40 through 51 )
29X-RAY DIFFRACTION29chain 'F' and (resid 52 through 59 )
30X-RAY DIFFRACTION30chain 'F' and (resid 60 through 72 )
31X-RAY DIFFRACTION31chain 'F' and (resid 73 through 82 )
32X-RAY DIFFRACTION32chain 'F' and (resid 82A through 94 )
33X-RAY DIFFRACTION33chain 'F' and (resid 95 through 100E)
34X-RAY DIFFRACTION34chain 'F' and (resid 100F through 106 )
35X-RAY DIFFRACTION35chain 'F' and (resid 107 through 112 )
36X-RAY DIFFRACTION36chain 'G' and (resid 11 through 51 )
37X-RAY DIFFRACTION37chain 'G' and (resid 52 through 163 )
38X-RAY DIFFRACTION38chain 'G' and (resid 164 through 237 )
39X-RAY DIFFRACTION39chain 'G' and (resid 238 through 268 )
40X-RAY DIFFRACTION40chain 'G' and (resid 269 through 308 )
41X-RAY DIFFRACTION41chain 'G' and (resid 309 through 327 )
42X-RAY DIFFRACTION42chain 'H' and (resid 4 through 27 )
43X-RAY DIFFRACTION43chain 'H' and (resid 28 through 55 )
44X-RAY DIFFRACTION44chain 'H' and (resid 56 through 65 )
45X-RAY DIFFRACTION45chain 'H' and (resid 66 through 74 )
46X-RAY DIFFRACTION46chain 'H' and (resid 75 through 126 )
47X-RAY DIFFRACTION47chain 'H' and (resid 127 through 137 )
48X-RAY DIFFRACTION48chain 'H' and (resid 138 through 158 )
49X-RAY DIFFRACTION49chain 'H' and (resid 159 through 171 )
50X-RAY DIFFRACTION50chain 'I' and (resid 2 through 25 )
51X-RAY DIFFRACTION51chain 'I' and (resid 26 through 39 )
52X-RAY DIFFRACTION52chain 'I' and (resid 40 through 72 )
53X-RAY DIFFRACTION53chain 'I' and (resid 73 through 82 )
54X-RAY DIFFRACTION54chain 'I' and (resid 82A through 87 )
55X-RAY DIFFRACTION55chain 'I' and (resid 88 through 112 )

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