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- PDB-5kuy: Influenza hemagglutinin H3 A/Hong Kong/1/1968 in complex with des... -

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Basic information

Entry
Database: PDB / ID: 5kuy
TitleInfluenza hemagglutinin H3 A/Hong Kong/1/1968 in complex with designed inhibitor protein HSB.2A
Components
  • (Hemagglutinin ...) x 2
  • Designed influenza inhibitor HSB.2A
KeywordsPROTEIN BINDING / Influenza / inhibitor / complex / design
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
Similarity search - Function
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 / Alpha-Beta Complex / Alpha Beta
Similarity search - Domain/homology
Biological speciesInfluenza A virus
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.598 Å
AuthorsBernard, S.M. / Wilson, I.A.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R56 AI117675 United States
CitationJournal: Nat. Biotechnol. / Year: 2017
Title: Computational design of trimeric influenza-neutralizing proteins targeting the hemagglutinin receptor binding site.
Authors: Strauch, E.M. / Bernard, S.M. / La, D. / Bohn, A.J. / Lee, P.S. / Anderson, C.E. / Nieusma, T. / Holstein, C.A. / Garcia, N.K. / Hooper, K.A. / Ravichandran, R. / Nelson, J.W. / Sheffler, W. ...Authors: Strauch, E.M. / Bernard, S.M. / La, D. / Bohn, A.J. / Lee, P.S. / Anderson, C.E. / Nieusma, T. / Holstein, C.A. / Garcia, N.K. / Hooper, K.A. / Ravichandran, R. / Nelson, J.W. / Sheffler, W. / Bloom, J.D. / Lee, K.K. / Ward, A.B. / Yager, P. / Fuller, D.H. / Wilson, I.A. / Baker, D.
History
DepositionJul 13, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 14, 2017Provider: repository / Type: Initial release
Revision 1.1Jun 28, 2017Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Jul 26, 2017Group: Author supporting evidence / Database references / Category: citation / pdbx_audit_support
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _pdbx_audit_support.funding_organization
Revision 1.3Dec 11, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / 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_special_symmetry / 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 / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_special_symmetry.label_asym_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 2.1Oct 4, 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 13, 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: Hemagglutinin HA1
B: Hemagglutinin HA2
C: Hemagglutinin HA1
D: Hemagglutinin HA2
E: Hemagglutinin HA1
F: Hemagglutinin HA2
G: Designed influenza inhibitor HSB.2A
H: Designed influenza inhibitor HSB.2A
I: Designed influenza inhibitor HSB.2A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)203,99321
Polymers199,9579
Non-polymers4,03612
Water8,467470
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)154.259, 219.322, 104.524
Angle α, β, γ (deg.)90.00, 117.78, 90.00
Int Tables number5
Space group name H-MC121
Components on special symmetry positions
IDModelComponents
11G-102-

HOH

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Components

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Hemagglutinin ... , 2 types, 6 molecules ACEBDF

#1: Protein Hemagglutinin HA1


Mass: 35506.949 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus (strain A/Hong Kong/1/1968 H3N2)
Strain: A/Hong Kong/1/1968 H3N2 / Gene: HA / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q91MA7
#2: Protein Hemagglutinin HA2


Mass: 20284.391 Da / Num. of mol.: 3 / Mutation: R452G
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus (strain A/Hong Kong/1/1968 H3N2)
Strain: A/Hong Kong/1/1968 H3N2 / Gene: HA / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q91MA7

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Protein / Non-polymers , 2 types, 473 molecules GHI

#3: Protein Designed influenza inhibitor HSB.2A


Mass: 10861.091 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli (E. coli)
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 470 / Source method: isolated from a natural source / Formula: H2O

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Sugars , 3 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.: 5
Source method: isolated from a genetically manipulated source
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: 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-Glycam 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
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}}LINUCSPDB-CARE
#6: 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
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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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: 3.91 Å3/Da / Density % sol: 68.56 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, sitting drop / Details: 10% PEG 6000, 100 mM MES pH 6.0

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.033 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Oct 18, 2015
RadiationMonochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 2.598→48.134 Å / Num. obs: 95012 / % possible obs: 100 % / Redundancy: 6.4 % / Net I/σ(I): 13.3
Reflection shellResolution: 2.6→2.69 Å / Redundancy: 5.3 % / Rmerge(I) obs: 0.586 / Mean I/σ(I) obs: 2 / CC1/2: 0.831 / % possible all: 99.9

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Processing

Software
NameVersionClassification
PHENIX(1.10_2155: ???)refinement
HKL-2000data reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4FNK

4fnk


Resolution: 2.598→48.134 Å / SU ML: 0.27 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 20.61 / Stereochemistry target values: ML
Details: Density for the third HSB copy was clearly observable at the third RBS and a copy was manually placed by superimposing an HA-HSB complex from within the model. The position of the manually ...Details: Density for the third HSB copy was clearly observable at the third RBS and a copy was manually placed by superimposing an HA-HSB complex from within the model. The position of the manually placed copy was further optimized by rigid body fitting within the FO-FC map in COOT and rigid body refinement in Phenix. The model was refined through iterative rounds of model building in COOT and refinement in Phenix. Several regions of the third copy of HSB are poorly ordered. The final model contains regions of the protein with 2FO-FC density for backbone atoms at 1.0 sigma.
RfactorNum. reflection% reflection
Rfree0.2042 4710 5.01 %
Rwork0.1728 --
obs0.1744 94061 99.77 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.598→48.134 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13234 0 263 470 13967
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00313811
X-RAY DIFFRACTIONf_angle_d0.56618782
X-RAY DIFFRACTIONf_dihedral_angle_d12.3248178
X-RAY DIFFRACTIONf_chiral_restr0.0442114
X-RAY DIFFRACTIONf_plane_restr0.0032428
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.598-2.62760.29461500.24022818X-RAY DIFFRACTION94
2.6276-2.65850.281720.22722964X-RAY DIFFRACTION100
2.6585-2.69090.25861640.22312998X-RAY DIFFRACTION100
2.6909-2.7250.23351530.2192964X-RAY DIFFRACTION100
2.725-2.76080.24791470.21752999X-RAY DIFFRACTION100
2.7608-2.79860.27111430.20892973X-RAY DIFFRACTION100
2.7986-2.83860.25031750.21442925X-RAY DIFFRACTION100
2.8386-2.8810.26541530.20952993X-RAY DIFFRACTION100
2.881-2.9260.25431530.20233007X-RAY DIFFRACTION100
2.926-2.97390.25651680.1992968X-RAY DIFFRACTION100
2.9739-3.02520.20481460.19532954X-RAY DIFFRACTION100
3.0252-3.08020.24691640.19082990X-RAY DIFFRACTION100
3.0802-3.13950.21441540.18892959X-RAY DIFFRACTION100
3.1395-3.20350.23491620.18592981X-RAY DIFFRACTION100
3.2035-3.27320.2371590.19623013X-RAY DIFFRACTION100
3.2732-3.34930.22321630.19722951X-RAY DIFFRACTION100
3.3493-3.4330.20421420.1932994X-RAY DIFFRACTION100
3.433-3.52580.22951540.20563000X-RAY DIFFRACTION100
3.5258-3.62950.23631610.1842945X-RAY DIFFRACTION100
3.6295-3.74660.22881610.18013005X-RAY DIFFRACTION100
3.7466-3.88050.21271500.16952979X-RAY DIFFRACTION100
3.8805-4.03580.19491640.15292978X-RAY DIFFRACTION100
4.0358-4.21940.17891530.14342981X-RAY DIFFRACTION100
4.2194-4.44170.14931550.13162993X-RAY DIFFRACTION100
4.4417-4.71970.16171590.1262990X-RAY DIFFRACTION100
4.7197-5.08380.17641570.13262971X-RAY DIFFRACTION100
5.0838-5.59470.16351490.14953022X-RAY DIFFRACTION100
5.5947-6.40260.17941630.16933011X-RAY DIFFRACTION100
6.4026-8.06050.18841570.17232996X-RAY DIFFRACTION100
8.0605-48.14240.16271590.16433029X-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)
10.35460.34790.3589.38793.33012.390.1230.05350.2183-0.7307-0.04880.1606-0.2743-0.0757-0.080.3830.06440.03420.46410.06670.451326.17925.368313.1908
23.238-3.6177-1.49054.17631.28791.27350.22330.14260.269-0.535-0.121-0.4216-0.25220.0987-0.14540.3960.01680.05320.38980.01020.550553.1093-33.8002-4.099
31.1639-0.77690.97173.43721.93124.84340.07520.1267-0.1052-0.0973-0.18060.073-0.0228-0.05010.15770.24770.01260.00980.37080.00240.439248.2726-46.34-5.1018
41.42040.4101-0.12461.59930.44911.4124-0.12310.0071-0.15930.02280.0647-0.01220.24750.14920.03560.35090.02920.07780.36-0.00850.567959.6742-60.3025-4.8108
51.6961-0.1751-0.20942.20751.34863.8113-0.1268-0.0835-0.25170.2270.01810.24850.1381-0.25560.08360.383-0.0220.12920.3734-0.00870.621650.9024-62.2823-0.5221
62.5785-2.9323-1.54144.6871.12751.2781-0.1438-0.25820.1138-0.17850.1183-0.31140.01280.09490.00080.2773-0.0240.05070.39760.00620.395455.9159-46.61852.7235
72.8595-2.5616-2.95522.92393.47953.54120.3172-0.06980.4969-0.37980.1561-0.543-0.42660.0498-0.43430.46070.04130.04610.33380.02510.527544.4263-22.28020.5042
82.8902-3.5615-1.9018.08242.93092.25790.18060.13210.1426-0.9812-0.17270.0024-0.207-0.07740.00810.40040.0106-0.04420.3754-0.00250.285232.6855-11.658.4912
98.15323.0932-3.63291.9977-1.65046.05940.0631-0.24530.7553-0.25470.008-0.04520.0683-0.0429-0.12340.45110.0857-0.00680.38120.01670.513426.751910.024316.9308
101.446-0.40920.32249.46211.38121.1045-0.07970.05340.31820.34580.3067-1.0070.01890.0332-0.22760.32640.01780.04310.4089-0.00570.619335.615510.286720.0248
113.90930.33271.40812.3295-0.6070.483-0.19840.23170.1244-0.31430.3077-0.4334-0.14020.517-0.18010.4390.02460.06230.47030.0260.523640.3905-32.83146.4456
120.3845-0.9237-0.21017.88342.40760.69910.0205-0.02240.0260.1315-0.00160.0781-0.0301-0.0395-0.02610.37120.0391-0.020.39720.0220.401628.0567-9.268519.684
130.89231.0937-0.61169.28063.64094.4442-0.1193-0.34230.2707-0.13030.1769-0.637-0.27540.00460.00820.48140.0782-0.0110.38420.04750.529728.636825.665626.33
147.9247-2.70120.07562.8168-2.01451.99270.1023-0.14790.2470.40640.0622-0.5901-0.0171-0.0302-0.18310.63040.0441-0.12010.458-0.16830.692323.836730.415435.9762
152.9629-3.2539-1.29344.72484.07315.3341-0.178-0.37120.18910.3410.6524-0.6363-0.17850.6852-0.55330.58170.0042-0.1420.43490.00930.525336.2145-2.329840.375
160.3858-0.6663-0.00934.13540.12210.2412-0.1022-0.1056-0.11760.5590.0708-0.09740.1326-0.00260.00340.48020.0664-0.04240.44360.08670.501140.3972-52.988332.992
172.09250.44010.37212.84480.17072.37870.01820.2529-0.4008-0.12520.0760.12020.2769-0.2003-0.11810.4982-0.003-0.01090.40690.01240.522538.9144-77.908721.3044
185.65562.1475-0.51155.96661.6044.55180.09421.0949-0.3673-0.4216-0.0855-0.0607-0.0046-0.17810.00580.51570.0555-0.00730.440.08290.406941.9026-72.26312.2088
190.43260.801-0.18632.95380.98721.3001-0.01310.30430.0314-0.01810.14210.42240.1887-0.2468-0.08440.43220.0594-0.03560.5550.0860.634531.517-68.448621.1338
200.6155-1.2449-0.2584.54140.1193-0.565-0.1963-0.1828-0.00150.67510.1763-0.0771-0.0245-0.04910.03810.51370.0813-0.1020.43930.02880.442239.0173-32.730435.586
213.38160.4704-1.22332.53552.16393.597-0.1375-0.42260.08190.71220.2132-0.451-0.44090.2907-0.07910.75340.1634-0.23530.4955-0.07140.532731.52393.637547.0763
221.4874-0.9039-0.64898.93256.33974.8963-0.5664-0.12770.01640.9434-0.05270.88750.15880.06230.62440.68270.1464-0.05570.55470.02280.380625.2261-9.18345.6282
231.32480.3047-1.39242.00621.01754.0386-0.297-0.2626-0.18040.52690.111-0.00640.38360.07830.2890.50770.0664-0.05950.45320.0650.454336.3475-41.76925.767
240.6629-1.1957-0.52354.5751.91531.2833-0.1496-0.17920.03840.36640.2618-0.2028-0.0530.0947-0.11680.41540.0551-0.06220.40520.02730.339329.5551-13.175830.0817
253.8032-0.2539-1.43453.2486-0.75263.9137-0.4641-0.23380.47051.35960.5403-0.3934-0.2298-0.1538-0.07270.98340.2215-0.10170.5599-0.10120.521919.283116.803751.7388
26-0.11980.006-0.16984.49272.69481.9932-0.00670.0743-0.13210.3312-0.12950.50880.1489-0.13790.20940.31390.03340.00960.5407-0.00560.52486.8273-23.264622.039
271.8547-0.182-0.68342.16150.14951.6675-0.07520.4276-0.4177-0.4969-0.04330.09980.4042-0.28070.12640.5351-0.0363-0.06160.5726-0.15660.659218.4177-61.0571-6.8067
282.4402-0.73890.56343.1921-1.32292.6189-0.06960.1509-0.4494-0.4941-0.259-0.46230.67620.19740.34820.58910.04060.06370.5264-0.17140.776429.4433-67.4027-4.8256
290.6317-0.3646-0.60432.29841.29591.7185-0.030.1518-0.2012-0.0627-0.09170.3627-0.0645-0.17720.15710.30080.0126-0.04150.4197-0.01520.435812.7332-36.544711.2158
306.4826-3.5331-0.34435.48520.71781.7161-0.2637-0.21790.010.6222-0.03040.2853-0.0737-0.20460.26760.42010.07140.09160.45960.04980.40513.25862.011833.0654
318.1398-7.0409-5.55876.69875.7046.70030.46630.2491-0.4007-0.4033-0.55130.6947-0.3848-0.0457-0.06570.33030.0502-0.02050.44140.03680.42297.3386-3.715620.4669
322.3194-1.0961-0.38970.8346-0.59263.5042-0.01630.1824-0.0174-0.38280.0094-0.0963-0.0075-0.31880.01550.34280.001-0.09690.4948-0.07870.597520.3929-39.958911.1691
331.382-2.5611-0.73896.32571.47850.6645-0.1234-0.13210.03770.27350.2028-0.040.03460.086-0.08710.3310.0632-0.02180.41550.01330.333919.4947-13.814425.2935
343.3348-1.72791.65217.74820.47056.8052-0.0295-0.3326-0.28840.71360.29910.8176-0.2221-0.4319-0.24660.43860.10860.16980.44950.10.55023.545916.13736.9092
353.84451.89791.61714.1037-0.75652.6754-0.11930.04920.25760.0735-0.0780.3169-0.2039-0.12550.21650.48960.16250.07180.40950.02690.43734.427722.304730.1805
367.5286-4.9201-3.98876.13595.53894.88950.27731.2264-0.32510.3439-0.67380.30920.5967-0.01620.11650.40430.10960.07580.6490.17430.848163.8192-97.864333.3802
374.98832.95040.88414.1986-0.62414.69180.03020.35070.51690.0138-0.03550.23510.1031-0.253-0.01220.46210.07390.10280.35240.00690.515447.401-87.054535.0292
385.36040.8442-0.50144.9388-1.29455.65830.21730.1484-0.2776-0.2543-0.1114-0.063-0.1050.1132-0.07830.4808-0.00080.03330.298-0.03920.569450.2906-93.370434.8806
396.72241.0919-5.35624.9608-3.03756.60810.2649-0.1602-0.18590.1224-0.53150.354-0.6425-0.41320.24270.53050.0290.1080.3561-0.06090.742147.1989-94.678536.8888
401.5371.5307-2.04994.5418-6.42089.62940.04140.198-0.29650.0775-0.2615-0.52820.07430.02220.51540.43980.03990.14660.444-0.04840.629449.6658-91.462529.1345
415.4475.6703-5.82865.8579-6.31736.77470.00210.42640.0159-0.48160.15580.42060.3481-0.291-0.10470.4570.06680.0040.4357-0.03210.618545.4002-91.682228.0896
423.25980.1948-0.03012.69623.30745.6164-0.04450.09510.1731-0.29920.0175-0.02060.0135-0.0519-0.09340.5176-0.07010.07830.34820.03580.559268.7303-61.1717-25.9707
435.73384.04560.85465.23181.0473.0345-0.28620.11880.3106-0.22880.1403-0.0474-0.09030.26640.16810.4656-0.00580.11180.430.00890.571873.8869-62.1324-24.5273
442.76370.8491-3.60424.81340.50525.1373-0.1290.887-0.4193-0.4389-0.0552-0.04040.25230.04940.14760.43970.02210.07010.3606-0.04890.488568.2278-65.1808-22.0811
452.7442-0.8722-3.96875.71421.06855.694-0.2839-0.6495-0.97210.0299-0.0161-0.19010.55310.47380.19010.4807-0.0220.0680.396-0.01980.502570.8477-65.8704-18.4621
462.68590.7083-0.60372.8772-0.81385.2794-0.59861.0371-0.1029-0.32370.187-0.8856-0.5091-1.09940.37741.0892-0.1418-0.12181.2226-0.68091.9217.1026-77.5216-15.716
470.09610.05050.00260.02640.0001-0.00220.33210.2063-2.046-0.4299-0.0445-0.54170.7228-0.33770.00541.3125-0.4034-0.15821.8330.20321.2418.4381-70.3406-24.847
483.4901-2.85031.9133.0412-2.70737.1281-0.0161-0.15720.24710.1038-0.35011.42340.8435-0.91810.39121.6243-0.3862-0.10091.0676-0.6441.62888.2702-84.8336-16.4107
491.68240.1352-0.39182.48322.01824.2038-0.55240.66-0.14-0.4918-0.04030.82761.14410.57320.02371.272-0.2547-0.07610.9176-0.29171.27514.9159-80.7772-12.2679
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 7 through 41 )
2X-RAY DIFFRACTION2chain 'A' and (resid 42 through 89 )
3X-RAY DIFFRACTION3chain 'A' and (resid 90 through 115 )
4X-RAY DIFFRACTION4chain 'A' and (resid 116 through 195 )
5X-RAY DIFFRACTION5chain 'A' and (resid 196 through 249 )
6X-RAY DIFFRACTION6chain 'A' and (resid 250 through 269 )
7X-RAY DIFFRACTION7chain 'A' and (resid 270 through 300 )
8X-RAY DIFFRACTION8chain 'A' and (resid 301 through 325 )
9X-RAY DIFFRACTION9chain 'B' and (resid 330 through 351 )
10X-RAY DIFFRACTION10chain 'B' and (resid 352 through 384 )
11X-RAY DIFFRACTION11chain 'B' and (resid 385 through 404 )
12X-RAY DIFFRACTION12chain 'B' and (resid 405 through 461 )
13X-RAY DIFFRACTION13chain 'B' and (resid 462 through 482 )
14X-RAY DIFFRACTION14chain 'B' and (resid 483 through 505 )
15X-RAY DIFFRACTION15chain 'C' and (resid 9 through 33 )
16X-RAY DIFFRACTION16chain 'C' and (resid 34 through 122 )
17X-RAY DIFFRACTION17chain 'C' and (resid 123 through 195 )
18X-RAY DIFFRACTION18chain 'C' and (resid 196 through 228 )
19X-RAY DIFFRACTION19chain 'C' and (resid 229 through 265 )
20X-RAY DIFFRACTION20chain 'C' and (resid 266 through 324 )
21X-RAY DIFFRACTION21chain 'D' and (resid 330 through 359 )
22X-RAY DIFFRACTION22chain 'D' and (resid 360 through 384 )
23X-RAY DIFFRACTION23chain 'D' and (resid 385 through 404 )
24X-RAY DIFFRACTION24chain 'D' and (resid 405 through 461 )
25X-RAY DIFFRACTION25chain 'D' and (resid 462 through 501 )
26X-RAY DIFFRACTION26chain 'E' and (resid 9 through 65 )
27X-RAY DIFFRACTION27chain 'E' and (resid 66 through 175 )
28X-RAY DIFFRACTION28chain 'E' and (resid 176 through 249 )
29X-RAY DIFFRACTION29chain 'E' and (resid 250 through 325 )
30X-RAY DIFFRACTION30chain 'F' and (resid 330 through 359 )
31X-RAY DIFFRACTION31chain 'F' and (resid 360 through 384 )
32X-RAY DIFFRACTION32chain 'F' and (resid 385 through 404 )
33X-RAY DIFFRACTION33chain 'F' and (resid 405 through 461 )
34X-RAY DIFFRACTION34chain 'F' and (resid 462 through 474 )
35X-RAY DIFFRACTION35chain 'F' and (resid 475 through 500 )
36X-RAY DIFFRACTION36chain 'G' and (resid 5 through 13 )
37X-RAY DIFFRACTION37chain 'G' and (resid 14 through 31 )
38X-RAY DIFFRACTION38chain 'G' and (resid 32 through 48 )
39X-RAY DIFFRACTION39chain 'G' and (resid 49 through 62 )
40X-RAY DIFFRACTION40chain 'G' and (resid 63 through 76 )
41X-RAY DIFFRACTION41chain 'G' and (resid 77 through 88 )
42X-RAY DIFFRACTION42chain 'H' and (resid 5 through 31 )
43X-RAY DIFFRACTION43chain 'H' and (resid 32 through 62 )
44X-RAY DIFFRACTION44chain 'H' and (resid 63 through 76 )
45X-RAY DIFFRACTION45chain 'H' and (resid 77 through 89 )
46X-RAY DIFFRACTION46chain 'I' and (resid 11 through 30 )
47X-RAY DIFFRACTION47chain 'I' and (resid 31 through 35 )
48X-RAY DIFFRACTION48chain 'I' and (resid 36 through 53 )
49X-RAY DIFFRACTION49chain 'I' and (resid 54 through 84 )

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