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- PDB-3ztn: STRUCTURE OF INFLUENZA A NEUTRALIZING ANTIBODY SELECTED FROM CULT... -

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Basic information

Entry
Database: PDB / ID: 3ztn
TitleSTRUCTURE OF INFLUENZA A NEUTRALIZING ANTIBODY SELECTED FROM CULTURES OF SINGLE HUMAN PLASMA CELLS IN COMPLEX WITH HUMAN H1 INFLUENZA HAEMAGGLUTININ.
Components
  • (FI6V3 ANTIBODY LIGHT ...) x 2
  • (HAEMAGGLUTININ) x 2
KeywordsVIRAL PROTEIN/IMMUNE SYSTEM / VIRAL PROTEIN-IMMUNE SYSTEM COMPLEX / MONOCLONAL ANTIBODY.
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 / membrane / metal ion binding
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 / Immunoglobulins / Alpha-Beta Complex / Immunoglobulin-like / Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Biological speciesHOMO SAPIENS (human)
INFLUENZA A VIRUS
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.001 Å
AuthorsHubbard, P.A. / Ritchie, A.J. / Corti, D. / Voss, J.E. / Gamblin, S.J. / Codoni, G. / Macagno, A. / Jarrossay, D. / Pinna, D. / Minola, A. ...Hubbard, P.A. / Ritchie, A.J. / Corti, D. / Voss, J.E. / Gamblin, S.J. / Codoni, G. / Macagno, A. / Jarrossay, D. / Pinna, D. / Minola, A. / Vanzetta, F. / Silacci, C. / Fernandez-Rodriguez, B.M. / Agatic, G. / Giacchetto-Sasselli, I. / Vachieri, S.G. / Sallusto, F. / Collins, P.J. / Haire, L.F. / Temperton, N. / Langedijk, J.P.M. / Skehel, J.J. / Lanzavecchia, A.
CitationJournal: Science / Year: 2011
Title: A Neutralizing Antibody Selected from Plasma Cells that Binds to Group 1 and Group 2 Influenza a Hemagglutinins.
Authors: Corti, D. / Voss, J.E. / Gamblin, S.J. / Codoni, G. / Macagno, A. / Jarrossay, D. / Vachieri, S.G. / Pinna, D. / Minola, A. / Vanzetta, F. / Silacci, C. / Fernandez-Rodriguez, B.M. / Agatic, ...Authors: Corti, D. / Voss, J.E. / Gamblin, S.J. / Codoni, G. / Macagno, A. / Jarrossay, D. / Vachieri, S.G. / Pinna, D. / Minola, A. / Vanzetta, F. / Silacci, C. / Fernandez-Rodriguez, B.M. / Agatic, G. / Bianchi, S. / Giacchetto-Sasselli, I. / Calder, L. / Sallusto, F. / Collins, P.J. / Haire, L.F. / Temperton, N. / Langedijk, J.P.M. / Skehel, J.J. / Lanzavecchia, A.
History
DepositionJul 12, 2011Deposition site: PDBE / Processing site: PDBE
Revision 1.0Aug 10, 2011Provider: repository / Type: Initial release
Revision 1.1Aug 24, 2011Group: Database references / Source and taxonomy
Revision 1.2Jul 12, 2017Group: Advisory / Category: database_PDB_caveat
Revision 1.3Feb 20, 2019Group: Advisory / Data collection / Derived calculations
Category: diffrn_source / pdbx_data_processing_status ...diffrn_source / pdbx_data_processing_status / pdbx_validate_close_contact / struct_conn
Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.4Jul 10, 2019Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.5Mar 4, 2020Group: Data collection / Derived calculations / Other
Category: chem_comp / pdbx_database_status ...chem_comp / pdbx_database_status / pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop / pdbx_struct_oper_list / struct_site / struct_site_gen
Item: _chem_comp.type / _pdbx_database_status.status_code_sf ..._chem_comp.type / _pdbx_database_status.status_code_sf / _pdbx_struct_assembly.details / _pdbx_struct_assembly.oligomeric_count / _pdbx_struct_assembly.oligomeric_details / _pdbx_struct_assembly_gen.oper_expression / _pdbx_struct_assembly_prop.value
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / 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 / pdbx_unobs_or_zero_occ_atoms / pdbx_validate_chiral / 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 / _chem_comp.name / _database_PDB_caveat.text / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_unobs_or_zero_occ_atoms.auth_asym_id / _pdbx_unobs_or_zero_occ_atoms.auth_seq_id / _pdbx_unobs_or_zero_occ_atoms.label_asym_id / _pdbx_validate_chiral.auth_asym_id / _pdbx_validate_chiral.auth_seq_id / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Dec 20, 2023Group: 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_initial_refinement_model
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.2Nov 20, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: HAEMAGGLUTININ
B: HAEMAGGLUTININ
H: FI6V3 ANTIBODY LIGHT CHAIN
L: FI6V3 ANTIBODY LIGHT CHAIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)107,63615
Polymers105,1864
Non-polymers2,45011
Water00
1
A: HAEMAGGLUTININ
B: HAEMAGGLUTININ
H: FI6V3 ANTIBODY LIGHT CHAIN
L: FI6V3 ANTIBODY LIGHT CHAIN
hetero molecules

A: HAEMAGGLUTININ
B: HAEMAGGLUTININ
H: FI6V3 ANTIBODY LIGHT CHAIN
L: FI6V3 ANTIBODY LIGHT CHAIN
hetero molecules

A: HAEMAGGLUTININ
B: HAEMAGGLUTININ
H: FI6V3 ANTIBODY LIGHT CHAIN
L: FI6V3 ANTIBODY LIGHT CHAIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)322,90745
Polymers315,55712
Non-polymers7,35133
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation7_555-z+1/2,-x,y+1/21
crystal symmetry operation10_545-y,z-1/2,-x+1/21
Buried area51710 Å2
ΔGint-342 kcal/mol
Surface area101880 Å2
MethodPISA
Unit cell
Length a, b, c (Å)206.100, 206.100, 206.100
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number213
Space group name H-MP4132

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Components

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Protein , 2 types, 2 molecules AB

#1: Protein HAEMAGGLUTININ


Mass: 36389.070 Da / Num. of mol.: 1 / Fragment: HA1, RESIDUES 18-344 / Source method: isolated from a natural source / Source: (natural) INFLUENZA A VIRUS / Strain: A/CALIFORNIA/04/2009(H1N1) / References: UniProt: C3W5S1
#2: Protein HAEMAGGLUTININ


Mass: 20133.242 Da / Num. of mol.: 1 / Fragment: HA2, RESIDUES 345-520 / Source method: isolated from a natural source / Source: (natural) INFLUENZA A VIRUS / Strain: A/CALIFORNIA/04/2009(H1N1) / References: UniProt: C3W5S1

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Antibody , 2 types, 2 molecules HL

#3: Antibody FI6V3 ANTIBODY LIGHT CHAIN


Mass: 24557.555 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Production host: SPODOPTERA FRUGIPERDA (fall armyworm)
#4: Antibody FI6V3 ANTIBODY LIGHT CHAIN


Mass: 24105.758 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Production host: SPODOPTERA FRUGIPERDA (fall armyworm)

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Sugars , 3 types, 5 molecules

#5: 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
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam 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
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}LINUCSPDB-CARE
#6: Polysaccharide beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 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-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][a-L-Talp]{}}}LINUCSPDB-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.: 2
Source method: isolated from a genetically manipulated 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, 6 molecules

#8: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: SO4
#9: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3

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Details

Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 3.49 Å3/Da / Density % sol: 64.78 % / Description: NONE

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9763
DetectorType: ADSC CCD / Detector: CCD
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9763 Å / Relative weight: 1
ReflectionResolution: 3→57.16 Å / Num. obs: 30516 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 8.4 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 11.8
Reflection shellResolution: 3→3.16 Å / Redundancy: 9.1 % / Rmerge(I) obs: 0.3 / Mean I/σ(I) obs: 2.8 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE: 1.7_650)refinement
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRIES 1RD8, 3F12, 1ZA6

1rd8

3f12

1za6


Resolution: 3.001→57.162 Å / SU ML: 0.43 / σ(F): 0.97 / Phase error: 28.39 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2891 1531 5 %
Rwork0.2141 --
obs0.218 30434 99.73 %
Solvent computationShrinkage radii: 0.72 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 69.036 Å2 / ksol: 0.328 e/Å3
Refinement stepCycle: LAST / Resolution: 3.001→57.162 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6207 0 154 0 6361
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0096513
X-RAY DIFFRACTIONf_angle_d1.2778875
X-RAY DIFFRACTIONf_dihedral_angle_d17.4392240
X-RAY DIFFRACTIONf_chiral_restr0.0791002
X-RAY DIFFRACTIONf_plane_restr0.0051132
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.0005-3.09740.34181240.2752595X-RAY DIFFRACTION100
3.0974-3.20810.32221370.2552573X-RAY DIFFRACTION100
3.2081-3.33650.32291310.23422591X-RAY DIFFRACTION100
3.3365-3.48830.31061130.2372607X-RAY DIFFRACTION100
3.4883-3.67220.41811370.28552580X-RAY DIFFRACTION100
3.6722-3.90220.34321400.2582587X-RAY DIFFRACTION100
3.9022-4.20350.3041430.18732613X-RAY DIFFRACTION100
4.2035-4.62630.20541420.14792624X-RAY DIFFRACTION100
4.6263-5.29530.23061740.15952604X-RAY DIFFRACTION100
5.2953-6.66990.27531330.19652688X-RAY DIFFRACTION100
6.6699-57.17220.29121570.23222841X-RAY DIFFRACTION99
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)
10.4677-0.19490.4570.0795-0.19980.45840.42280.10290.3982-0.01020.3165-0.0216-0.6145-0.2756-0.48450.6185-0.07520.20220.4018-0.02670.44333.0957-16.641356.8946
21.1999-0.3277-0.01350.9217-0.76841.3819-0.29410.14290.2229-0.0207-0.1755-0.01880.0216-0.1370.27220.2787-0.13820.05420.2522-0.06970.236528.2927-9.977271.992
30.1006-0.0181-0.07620.25740.18550.1732-0.06430.0024-0.0726-0.0295-0.0755-0.0081-0.011-0.1830.02770.10180.14420.09550.3763-0.20230.825215.176-1.96874.4214
41.2328-0.2398-0.14630.06330.05350.3480.36090.07660.28510.04830.1577-0.0610.6630.1605-0.46920.63380.06120.03860.4690.02870.5945-0.27258.830474.9507
50.575-0.6744-0.59730.84950.66350.64680.26940.0277-0.1545-0.01860.3348-0.0735-0.1309-0.0093-0.46880.5345-0.09960.22140.6364-0.12050.6937-6.361720.025683.8523
61.1234-0.23640.21781.4619-1.38451.34310.00140.34950.3103-1.01470.054-0.0699-0.52170.1598-0.04980.86610.103-0.04820.49820.1050.4179-11.696523.298988.945
71.66380.29230.32330.1249-0.30641.76920.41350.1075-0.3780.1794-0.14430.059-0.47050.1969-0.23080.63270.18920.01260.3417-0.07680.4937-7.348614.519983.1178
80.63220.33470.17310.57320.05613.2264-0.2327-0.26220.1335-0.0988-0.1083-0.25560.1199-0.75930.25340.67650.10880.09570.65410.19380.4729-8.291124.870698.2895
92.8535-1.4285-0.14351.5314-0.17480.3375-0.07530.78080.21150.352-0.17870.08270.028-0.21320.23880.30670.02140.07020.48680.09320.5172-13.886611.797491.6614
101.36040.89470.97491.0927-0.20692.90770.71430.23280.20210.02960.06060.40630.1796-0.5335-0.7470.59220.26860.07390.74290.21270.6134-30.790628.175397.6357
110.2040.088-0.05380.5391-0.23030.10080.00710.053-0.2267-0.32120.07960.2046-0.085-0.0637-0.07781.0014-0.1098-0.03890.30620.06050.7095-13.581234.991994.8798
120.3544-0.55970.03562.30071.27631.39220.0944-0.27820.2978-0.3379-0.07180.1538-0.2015-0.51180.03730.52310.17820.07910.6972-0.08010.6758-25.225328.8777100.8272
132.15490.45991.83842.1280.04321.63180.58870.5458-1.0049-0.0307-0.40910.47630.1278-0.2471-0.15740.16120.03550.09550.759-0.180.6998-25.029211.080993.9215
141.5977-0.71110.9921.5805-1.49183.0560.5290.01770.2595-0.36240.69580.42190.0971-0.198-1.04230.58450.10820.18120.52820.06170.603-20.5131.7579112.2131
150.5578-0.15880.94020.0554-0.30361.5193-0.4668-0.4745-0.3650.41180.6172-0.07570.4714-0.4269-0.31220.526-0.04420.18810.3233-0.06110.6528-21.05618.0062110.8862
160.57850.08810.56010.40570.45570.92990.1118-0.1840.08530.14340.1165-0.2691-0.1349-0.4492-0.10720.65280.15450.19130.5823-0.01410.4249-10.632726.2385105.1586
170.46290.31670.1652.5518-1.2860.8829-0.18040.3562-0.50250.52360.20580.0454-0.15940.1148-0.06880.276-0.07330.17180.3923-0.07940.6592-26.386415.5752102.1902
180.29180.4445-0.1071.0577-0.37970.3930.05450.19260.1158-0.3159-0.11010.33260.0447-0.19950.02830.51470.25750.15010.8965-0.04130.583-19.287311.347488.9862
190.71390.1364-0.29081.6535-0.25820.47640.73070.3303-0.03-0.0763-0.6403-0.0383-0.10630.01190.02540.42840.0442-0.03520.49810.03250.42584.25096.716478.191
20-0.011-0.0615-0.05250.0262-0.23890.80660.332-0.0240.2924-0.4437-0.2762-0.2449-0.4277-0.105-0.06810.4168-0.05440.08250.4714-0.0480.547121.831-5.854474.1111
210.3677-0.27570.05850.4114-0.09120.01870.52470.1179-0.0932-0.88010.41730.14630.31610.4513-0.82840.97860.03310.00551.13130.05760.606143.408-20.417969.935
220.7158-1.42090.62753.75620.13962.8371-0.18110.1009-0.29270.51720.456-0.59-0.344-0.2668-0.20490.5479-0.18730.24910.49020.01650.560232.4339-20.016554.3687
230.4296-0.0728-0.68090.02080.10961.1070.24630.2204-0.238-0.51820.28090.07880.07270.3185-0.55460.88880.18890.04070.9337-0.08620.565632.9678-22.784246.2448
240.02420.00520.02770.0485-0.00570.03510.03460.0317-0.00530.003-0.0131-0.02290.03780.02850.02290.1101-0.25760.03190.11070.46610.482918.9738-22.828458.215
250.18320.24660.12010.36640.10010.2002-0.07990.15970.1516-0.0285-0.03150.0727-0.00310.00670.03270.07450.075-0.1780.5712-0.16140.566514.6753-20.144166.1317
260.16540.2276-0.02930.36090.03880.1413-0.09220.0810.0311-0.05930.0317-0.04580.0504-0.0754-0.074-0.104-0.3481-0.14280.21250.15790.303812.3802-14.825372.5988
271.37271.00220.07661.942-1.05641.4741-0.12960.2760.2933-0.09670.33390.24290.0810.0191-0.08880.5447-0.2190.10240.33410.00810.33922.6309-9.558680.4868
280.80980.699-0.94520.7482-0.50662.06220.46620.08120.15760.014-0.12140.4692-0.3365-0.0899-0.20950.46260.0558-0.10890.4806-0.10310.52351.11547.669399.5182
290.02370.0032-0.0329-0.00480.00120.01660.04370.03180.0584-0.02210.04780.0479-0.01480.01820.0451-0.4884-0.29820.44830.16820.40810.14536.8352.0553100.077
300.13380.0197-0.18960.005-0.02450.4665-0.0640.07510.2016-0.18610.14540.1333-0.1546-0.0889-0.09660.45520.0286-0.00410.1284-0.04340.365713.0286-4.488290.7485
310.2992-0.07630.15530.18160.24110.57370.02110.05830.03430.4574-0.2143-0.27-0.08590.07340.02210.38420.04110.02590.35640.4712-0.188521.3802-12.112481.8308
325.1812-0.41330.35240.26630.22090.2912-0.3623-0.54740.2624-0.093-0.0828-0.2980.06280.4620.21790.3411-0.04970.13760.67630.3010.487626.5143-20.652670.952
330.3071-0.1211-0.32360.278-0.12240.67010.0692-0.4038-0.0982-0.070.1013-0.0356-0.01390.244-0.1160.8428-0.17150.0070.6685-0.07010.657830.6693-29.651962.5385
340.2991.3605-0.09176.404-0.48520.19750.2309-0.02650.5874-0.5497-0.0854-0.151-0.0546-0.0188-0.21840.7241-0.03380.1110.3759-0.08560.851335.7513-38.586755.3493
351.97210.83430.86040.48740.0561.079-0.2009-0.03120.4945-0.18730.1265-0.25760.2745-0.31320.10510.5723-0.0324-0.00750.6244-0.22510.983542.8052-32.519655.491
360.14440.0797-0.02791.2466-0.21950.0430.0893-0.02610.03280.30310.1285-0.1289-0.4790.0483-0.17731.0555-0.14050.2730.6408-0.28421.314242.0316-31.992552.0752
370.93430.35940.56550.37570.25720.35360.05930.0178-00.25240.1920.03650.36810.1253-0.21051.2830.14760.34791.33250.09060.584136.307-33.253142.2013
380.3277-0.3610.37510.6788-0.11770.7311-0.2128-0.0399-0.1809-0.0548-0.19580.11660.1996-0.08310.15990.75210.15780.25090.855-0.30421.057829.2554-33.548447.6988
390.40030.23360.20210.24590.04270.1588-0.04280.0304-0.0401-0.3952-0.1537-0.044-0.0945-0.06790.07081.2116-0.2290.40230.9778-0.54651.148537.8388-42.625446.3084
400.0384-0.06670.00640.1198-0.0093-0.0006-0.1418-0.0837-0.10440.08490.07360.05630.06740.01020.04791.03120.23550.25870.4004-0.08290.612151.8248-41.360547.5104
410.0851-0.0838-0.03980.08130.03730.0173-0.05280.38560.3140.0061-0.1296-0.0960.0693-0.04810.0440.4387-0.24780.04611.06990.65560.5624-7.4674-4.793356.7702
421.7276-0.45021.17021.6561-0.05550.83290.005-0.8413-0.22860.50090.1327-0.0238-0.2523-0.4231-0.11630.79930.18410.05720.95680.21720.6972-1.94865.631938.6281
430.36130.0008-0.76850.5582-0.03922.7107-0.6337-0.1583-0.11760.2234-0.2689-0.1188-0.0984-0.27260.77860.49910.06240.02340.77360.17110.42151.27431.042851.4069
440.8532-0.00560.79690.63860.67321.46290.4034-0.33580.0870.4963-0.0157-0.10740.0091-0.358-0.30350.5175-0.0568-0.06350.51690.06610.24764.3706-8.756658.4966
450.1331-0.03540.04460.1291-0.07060.17320.16130.0316-0.0143-0.16760.09920.0965-0.0688-0.11280.01670.8461-0.6519-0.11780.67010.46150.3498-1.0756-8.599540.9243
460.1665-0.1227-0.12210.7346-0.05370.1238-0.05340.04820.04220.09650.0772-0.12680.2847-0.18170.0740.4123-0.2822-0.12750.51610.25420.32676.6417-9.437949.4183
470.11550.1229-0.0180.17380.07270.1981-0.0289-0.00640.09070.0494-0.01390.1452-0.14820.0074-0.08820.6632-0.17920.01530.30590.41310.504914.3494-5.730954.3389
480.06730.0116-0.09120.1343-0.15370.2109-0.16210.2544-0.0637-0.41290.1402-0.18210.17280.0942-0.02120.5445-0.4480.31910.20170.16880.260610.2269-2.66646.161
491.6693-0.8783-0.07860.51590.09930.0797-0.0329-0.51690.4336-0.01960.24910.4984-0.0253-0.0484-0.22470.4801-0.1631-0.05810.58140.26770.62094.72852.614150.7753
500.09130.02310.05880.05860.02660.04190.09510.1053-0.0609-0.15590.04630.0570.03230.11360.0440.6186-0.0502-0.44790.78970.2960.16622.2879-3.374735.3672
510.4502-0.29340.04670.86960.06530.01470.07160.14290.0652-0.6962-0.15610.02960.11730.36060.05240.6285-0.23150.0380.53280.21460.00963.6644-10.693656.3611
520.33770.0527-0.14570.59440.90161.5417-0.07950.2414-0.0697-0.5352-0.0333-0.2222-0.0012-0.1510.06280.5998-0.0950.17790.38570.05650.317.7029-14.642854.3691
532.8233-0.1554-1.26383.27780.95420.9679-0.04980.47460.1282-0.3481-0.2454-0.018-0.039-0.39160.11190.8029-0.42030.06840.52250.0870.46030.6971-14.897654.7335
540.8719-0.2882-0.13950.2310.40410.9420.4891-0.2520.14620.06010.18940.1581-0.0456-0.309-0.30730.1237-0.2524-0.01161.0090.2020.3455-4.40430.793337.4158
550.8342-0.04340.29580.5466-0.67880.94120.0602-0.16060.10370.14590.18290.02260.13990.1528-0.13821.27830.0073-0.01550.99490.36490.7862-13.59228.583127.8569
561.39370.0578-0.23670.5305-0.19260.84970.04480.2695-0.03220.1940.02930.1863-0.04030.06680.03110.6905-0.11440.08611.84630.43880.7486-15.4062.042528.1244
570.51820.1362-0.07020.23730.09030.3083-0.10920.0819-0.0292-0.0990.10770.1276-0.13650.2374-0.04251.0144-0.307-0.07911.12520.51510.3783-15.776-6.740428.3033
580.6433-0.3584-0.07830.2030.0590.0673-0.104-0.4717-0.0955-0.04320.05320.05490.01850.02220.04040.6466-0.3093-0.27021.56920.62231.154-8.3492-0.060123.9217
590.37580.0762-0.04330.0151-0.00270.03950.0081-0.0710.01050.0304-0.0020.04510.093-0.1598-0.00390.9172-0.4814-0.22521.7003-0.27650.4799-21.3904-4.449426.621
600.03930.1292-0.21040.479-0.80741.38-0.12940.0526-0.0735-0.1852-0.35680.070.16510.10620.39720.9546-0.32640.12941.33550.11730.9053-19.16028.781533.215
610.15860.05660.00250.1-0.07310.11280.06710.0320.0104-0.11710.01-0.0662-0.17050.0979-0.02231.2435-0.5101-0.04881.30370.1070.31015.5403-24.216541.0148
620.25980.1404-0.00550.3618-0.17990.1114-0.0060.03430.0426-0.10160.0609-0.2932-0.03310.0004-0.01361.0041-1.0805-0.31270.97320.17071.1238-10.0859-27.95236.0623
630.9748-0.0245-0.30410.73220.50270.47840.1033-0.14580.14780.01080.06250.01390.02970.0934-0.04840.4113-0.6844-0.22980.74560.19931.0521-16.0851-32.162842.735
640.0634-0.35350.10551.9415-0.5770.17290.01670.26230.0808-0.3560.356-0.24330.2903-0.6354-0.27890.90640.07690.08790.9932-0.14650.35596.458-29.064343.6798
650.39140.3271-0.32290.3937-0.12550.4619-0.1542-0.12350.1368-0.09460.30230.28220.22460.28280.3250.3985-0.6691-0.06620.70150.70740.31892.8822-25.529352.7533
660.0725-0.09430.03670.1735-0.02080.2198-0.08670.01020.1099-0.14880.04410.15430.0153-0.0712-0.13690.5096-0.3884-0.13720.98130.43880.1064-8.9522-16.754849.6291
670.25820.0358-0.28750.334-0.27190.5643-0.0419-0.00810.09160.1741-0.02350.16510.04820.13950.03591.0571-0.5804-0.1480.53770.25520.6077-3.8915-25.043157.8888
680.0151-0.02380.03230.084-0.01230.1189-0.03020.16990.0162-0.00710.05980.0343-0.047-0.0721-0.04111.1214-0.75720.14931.27280.30390.754-14.0976-26.517353.9025
690.51490.19750.25890.49980.09320.134-0.2073-0.09640.0816-0.1465-0.1207-0.07190.0722-0.0820.070.709-0.52680.05010.7440.13710.8220.21-32.155748.2445
701.3182-0.2969-0.13661.1369-0.23191.0437-0.1002-0.415-0.3019-0.1557-0.1007-0.0915-0.0254-0.1581-0.00710.595-0.159-0.3620.70330.38340.7352-17.8351-28.176447.5089
71-0.00230.00950.01560.19720.37950.9378-0.0950.3251-0.1721-0.5880.47630.2830.02240.0481-0.130.644-0.2943-0.06090.48380.17170.69830.8814-20.694246.8902
720.35120.3167-0.13960.9952-0.64170.42550.1498-0.1888-0.1881-0.07680.5379-0.08010.62450.0872-0.49430.8831-0.2839-0.0970.6887-0.09910.4041-0.555-20.707440.9315
730.59470.3468-0.00630.3366-0.05440.0157-0.16360.2202-0.01460.111-0.1630.02420.2167-0.43960.26281.2614-0.7544-0.4281.31570.24341.1475-19.3619-26.812835.6937
740.2932-0.177-0.07310.1718-0.05290.182-0.0461-0.3526-0.28860.0453-0.14940.0304-0.0250.20410.0010.618-0.322-0.58131.04860.66891.3763-27.3403-21.848723.1782
750.1184-0.06190.06490.3160.00420.07630.18570.06020.05760.11690.0344-0.03330.0567-0.1249-0.05291.3911-0.9186-0.11871.43190.4341.1853-23.7765-19.954526.1516
760.1847-0.08060.15590.0636-0.08130.13160.0858-0.2793-0.2506-0.15840.21580.29270.0026-0.0483-0.12610.7359-1.0957-0.30221.23270.69421.3653-18.9256-14.788626.1764
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(CHAIN A AND RESID 1:14)
2X-RAY DIFFRACTION2(CHAIN A AND RESID 15:30)
3X-RAY DIFFRACTION3(CHAIN A AND RESID 31:35)
4X-RAY DIFFRACTION4(CHAIN A AND RESID 36:49)
5X-RAY DIFFRACTION5(CHAIN A AND RESID 50:55)
6X-RAY DIFFRACTION6(CHAIN A AND RESID 56:70)
7X-RAY DIFFRACTION7(CHAIN A AND RESID 71:84)
8X-RAY DIFFRACTION8(CHAIN A AND RESID 85:95)
9X-RAY DIFFRACTION9(CHAIN A AND RESID 96:115)
10X-RAY DIFFRACTION10(CHAIN A AND RESID 116:131)
11X-RAY DIFFRACTION11(CHAIN A AND RESID 132:138)
12X-RAY DIFFRACTION12(CHAIN A AND RESID 139:165)
13X-RAY DIFFRACTION13(CHAIN A AND RESID 166:177)
14X-RAY DIFFRACTION14(CHAIN A AND RESID 178:196)
15X-RAY DIFFRACTION15(CHAIN A AND RESID 197:216)
16X-RAY DIFFRACTION16(CHAIN A AND RESID 217:232)
17X-RAY DIFFRACTION17(CHAIN A AND RESID 233:251)
18X-RAY DIFFRACTION18(CHAIN A AND RESID 252:262)
19X-RAY DIFFRACTION19(CHAIN A AND RESID 263:296)
20X-RAY DIFFRACTION20(CHAIN A AND RESID 297:327)
21X-RAY DIFFRACTION21(CHAIN B AND RESID 1:9)
22X-RAY DIFFRACTION22(CHAIN B AND RESID 10:28)
23X-RAY DIFFRACTION23(CHAIN B AND RESID 29:37)
24X-RAY DIFFRACTION24(CHAIN B AND RESID 38:45)
25X-RAY DIFFRACTION25(CHAIN B AND RESID 46:50)
26X-RAY DIFFRACTION26(CHAIN B AND RESID 51:56)
27X-RAY DIFFRACTION27(CHAIN B AND RESID 57:63)
28X-RAY DIFFRACTION28(CHAIN B AND RESID 64:76)
29X-RAY DIFFRACTION29(CHAIN B AND RESID 77:84)
30X-RAY DIFFRACTION30(CHAIN B AND RESID 85:93)
31X-RAY DIFFRACTION31(CHAIN B AND RESID 94:104)
32X-RAY DIFFRACTION32(CHAIN B AND RESID 105:112)
33X-RAY DIFFRACTION33(CHAIN B AND RESID 113:121)
34X-RAY DIFFRACTION34(CHAIN B AND RESID 122:128)
35X-RAY DIFFRACTION35(CHAIN B AND RESID 129:135)
36X-RAY DIFFRACTION36(CHAIN B AND RESID 136:141)
37X-RAY DIFFRACTION37(CHAIN B AND RESID 142:147)
38X-RAY DIFFRACTION38(CHAIN B AND RESID 148:156)
39X-RAY DIFFRACTION39(CHAIN B AND RESID 157:167)
40X-RAY DIFFRACTION40(CHAIN B AND RESID 168:173)
41X-RAY DIFFRACTION41(CHAIN H AND RESID 1:6)
42X-RAY DIFFRACTION42(CHAIN H AND RESID 7:13)
43X-RAY DIFFRACTION43(CHAIN H AND RESID 14:30)
44X-RAY DIFFRACTION44(CHAIN H AND RESID 31:35)
45X-RAY DIFFRACTION45(CHAIN H AND RESID 36:43)
46X-RAY DIFFRACTION46(CHAIN H AND RESID 44:52A)
47X-RAY DIFFRACTION47(CHAIN H AND RESID 53:59)
48X-RAY DIFFRACTION48(CHAIN H AND RESID 60:72)
49X-RAY DIFFRACTION49(CHAIN H AND RESID 73:82C)
50X-RAY DIFFRACTION50(CHAIN H AND RESID 83:89)
51X-RAY DIFFRACTION51(CHAIN H AND RESID 90:100A)
52X-RAY DIFFRACTION52(CHAIN H AND RESID 100B:100G)
53X-RAY DIFFRACTION53(CHAIN H AND RESID 100H:103)
54X-RAY DIFFRACTION54(CHAIN H AND RESID 104:115)
55X-RAY DIFFRACTION55(CHAIN H AND RESID 116:120)
56X-RAY DIFFRACTION56(CHAIN H AND RESID 136:145)
57X-RAY DIFFRACTION57(CHAIN H AND RESID 161:166)
58X-RAY DIFFRACTION58(CHAIN H AND RESID 167:172)
59X-RAY DIFFRACTION59(CHAIN H AND RESID 173:177)
60X-RAY DIFFRACTION60(CHAIN H AND RESID 194:203)
61X-RAY DIFFRACTION61(CHAIN L AND RESID 1:6)
62X-RAY DIFFRACTION62(CHAIN L AND RESID 7:13)
63X-RAY DIFFRACTION63(CHAIN L AND RESID 14:21)
64X-RAY DIFFRACTION64(CHAIN L AND RESID 22:27A)
65X-RAY DIFFRACTION65(CHAIN L AND RESID 27B:38)
66X-RAY DIFFRACTION66(CHAIN L AND RESID 39:49)
67X-RAY DIFFRACTION67(CHAIN L AND RESID 50:56)
68X-RAY DIFFRACTION68(CHAIN L AND RESID 57:63)
69X-RAY DIFFRACTION69(CHAIN L AND RESID 64:73)
70X-RAY DIFFRACTION70(CHAIN L AND RESID 74:85)
71X-RAY DIFFRACTION71(CHAIN L AND RESID 82:96)
72X-RAY DIFFRACTION72(CHAIN L AND RESID 97:102)
73X-RAY DIFFRACTION73(CHAIN L AND RESID 103:109)
74X-RAY DIFFRACTION74(CHAIN L AND RESID 110:115)
75X-RAY DIFFRACTION75(CHAIN L AND RESID 135:141)
76X-RAY DIFFRACTION76(CHAIN L AND RESID 155:178)

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