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- PDB-9b7h: Crystal structure of the H3 hemagglutinin COBRA TJ2 -

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Basic information

Entry
Database: PDB / ID: 9b7h
TitleCrystal structure of the H3 hemagglutinin COBRA TJ2
Components
  • Hemagglutinin
  • Hemagglutinin HA1
KeywordsVIRAL PROTEIN / hemagglutinin / antigen / receptor binding / membrane fusion
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
Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B / Viral capsid/haemagglutinin protein
Similarity search - Domain/homology
Biological speciesInfluenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.15 Å
AuthorsDzimianski, J.V. / DuBois, R.M.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)75N93019C00052 United States
CitationJournal: J Virol / Year: 2025
Title: Assessing the structural boundaries of broadly reactive antibody interactions with diverse H3 influenza hemagglutinin proteins.
Authors: John V Dzimianski / Kaito A Nagashima / Joseph M Cruz / Giuseppe A Sautto / Sara M O'Rourke / Vitor H B Serrão / Ted M Ross / Jarrod J Mousa / Rebecca M DuBois /
Abstract: Influenza virus infections are an ongoing seasonal disease burden and a persistent pandemic threat. Formulating successful vaccines remains a challenge due to accumulating mutations in circulating ...Influenza virus infections are an ongoing seasonal disease burden and a persistent pandemic threat. Formulating successful vaccines remains a challenge due to accumulating mutations in circulating strains, necessitating the development of innovative strategies to combat present and future viruses. One promising strategy for attaining greater vaccine effectiveness and longer-lasting protection is the use of computationally optimized broadly reactive antigens (COBRAs). The COBRA approach involves antigen design by generating iterative, layered consensus sequences based on current and historic viruses. Antigens designed by this process show a greater breadth of antibody-mediated protection compared to wild-type antigens, with effectiveness that often extends beyond the sequence design space of the COBRA. In particular, the use of COBRA hemagglutinin (HA) proteins has led to the discovery of broadly reactive antibodies that are suggestive of their therapeutic potential. Understanding the extent to which these antibodies are effective is key to assessing the resilience of vaccine-induced immunity to diverging influenza strains. To investigate this, we tested the binding of broadly reactive antibodies with a diverse panel of H3 HA proteins. Using cryo-electron microscopy, we defined the molecular characteristics of binding for these antibodies at the paratope-epitope interface. Through sequence and structural comparisons, we observed the correlative patterns between antibody affinity and antigen structure. These data shed light on the breadth and limitations of broadly reactive antibody responses in the context of an ever-changing landscape of influenza virus strains, yielding insights into strategies for universal vaccine design.IMPORTANCEFormulating effective influenza vaccines remains a challenge due to a constantly changing landscape of circulating viruses. This is particularly true for H3N2 viruses that undergo a high degree of antigenic drift. Several new vaccine designs can elicit broadly neutralizing antibodies that are effective against a range of influenza strains. More insight is needed, however, into how resilient these antibodies will be to future strains that evolve in the context of this selective pressure. Here, we measured the precise binding characteristics of three broadly neutralizing antibodies to 18 different hemagglutinin (HA) proteins representing almost 50 years of virus evolution. Using single-particle cryo-electron microscopy and X-ray crystallography, we determined the structural characteristics of the epitopes bound by these antibodies and identified specific amino acids that greatly impact the effectiveness of these antibodies. This provides important insights into the longevity of antibody efficacy that can help guide design choices in next-generation vaccines.
History
DepositionMar 27, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 7, 2025Provider: repository / Type: Initial release
Revision 1.1Aug 27, 2025Group: 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.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2Oct 8, 2025Group: Database references / Category: citation / Item: _citation.journal_volume

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Hemagglutinin HA1
B: Hemagglutinin HA1
C: Hemagglutinin HA1
a: Hemagglutinin
b: Hemagglutinin
c: Hemagglutinin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)183,07832
Polymers170,1926
Non-polymers12,88626
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)77.252, 117.678, 198.617
Angle α, β, γ (deg.)90.000, 90.950, 90.000
Int Tables number5
Space group name H-MI121
Space group name HallC2y(x,y,-x+z)
Symmetry operation#1: x,y,z
#2: -x,y,-z
#3: x+1/2,y+1/2,z+1/2
#4: -x+1/2,y+1/2,-z+1/2
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and resid 9 through 325)
d_2ens_1(chain "B" and resid 9 through 325)
d_3ens_1(chain "C" and resid 9 through 325)
d_1ens_2(chain "F" and (resid 501 through 502 or resid 504...
d_2ens_2(chain "G" and (resid 496 through 497 or resid 499...
d_1ens_3(chain "a" and resid 330 through 500)
d_2ens_3chain "b"
d_3ens_3(chain "c" and resid 330 through 500)

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1SERSERGLUGLUAA9 - 3253 - 319
d_21ens_1SERSERGLUGLUBB9 - 3253 - 319
d_31ens_1SERSERGLUGLUCC9 - 3253 - 319
d_11ens_2NAGNAGNAGNAGIL2
d_12ens_2NAGNAGNAGNAGBX401
d_13ens_2NAGNAGNAGNAGKN1
d_14ens_2NAGNAGNAGNAGKN2
d_15ens_2NAGNAGNAGNAGJM2
d_16ens_2NAGNAGNAGNAGLO1
d_17ens_2NAGNAGNAGNAGMP1
d_18ens_2NAGNAGNAGNAGMP2
d_19ens_2MANMANMANMANMP4
d_110ens_2MANMANMANMANJM4
d_111ens_2MANMANMANMANJM5
d_112ens_2NAGNAGNAGNAGBZ403
d_21ens_2NAGNAGNAGNAGNQ1
d_22ens_2NAGNAGNAGNAGNQ2
d_23ens_2NAGNAGNAGNAGOR1
d_24ens_2NAGNAGNAGNAGOR2
d_25ens_2NAGNAGNAGNAGCAA501
d_26ens_2NAGNAGNAGNAGPS2
d_27ens_2NAGNAGNAGNAGQT1
d_28ens_2NAGNAGNAGNAGCBA502
d_29ens_2MANMANMANMANNQ4
d_210ens_2MANMANMANMANOR4
d_211ens_2MANMANMANMANOR5
d_212ens_2NAGNAGNAGNAGRU2
d_11ens_3GLYGLYPHEPHEaD330 - 5001 - 171
d_21ens_3GLYGLYPHEPHEbE330 - 5001 - 171
d_31ens_3GLYGLYPHEPHEcF330 - 5001 - 171

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(-0.19626453671, -0.435891366764, 0.878338743317), (-0.726846040514, 0.665920543526, 0.168061486068), (-0.658160364212, -0.605432528108, -0.447522500987)-32.7425329303, -30.9520274369, -76.5871398254
2given(-0.212941528197, -0.728564537032, -0.651037342208), (-0.438450018099, 0.666716680406, -0.60270262128), (0.873165211857, 0.15710691725, -0.461410803248)-79.7363512165, -39.9898125181, -1.28483606144
3given(0.232559930102, -0.354913795601, -0.905512052158), (-0.488984497839, -0.847477271756, 0.206582755162), (-0.840719953245, 0.394738485011, -0.3706365992)-85.8817155059, -33.8880582642, -68.3466992987
4given(-0.216369022318, -0.453974089556, 0.864344822506), (-0.720558985037, 0.671625370009, 0.17237781598), (-0.6587709733, -0.585514208514, -0.472434033877)-34.1006055675, -30.4803830497, -76.3538470858
5given(-0.198482399269, -0.711950832852, -0.67359538952), (-0.439880689394, 0.678870882904, -0.587910965575), (0.875847998387, 0.17961162531, -0.447917344802)-79.1890699598, -39.4282824589, -0.275550820623

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Components

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Protein , 2 types, 6 molecules ABCabc

#1: Protein Hemagglutinin HA1


Mass: 35885.355 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Production host: Spodoptera frugiperda (fall armyworm)
#2: Protein Hemagglutinin


Mass: 20845.256 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Gene: HA / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: A0FCI1

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Sugars , 5 types, 25 molecules

#3: Polysaccharide
alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 910.823 Da / Num. of mol.: 7
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,5,4/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3/a4-b1_b4-c1_c3-d1_c6-e1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#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.: 4
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
#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.: 3
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)][b-D-Manp]{}}}LINUCSPDB-CARE
#6: Polysaccharide alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 748.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}}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.: 10 / Source method: obtained synthetically / 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 , 1 types, 1 molecules

#8: 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 ligand of interestN
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: 2.65 Å3/Da / Density % sol: 53.62 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop / Details: 0.1 M Tris pH 8.5, 21% PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.03 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jul 27, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.03 Å / Relative weight: 1
ReflectionResolution: 3.15→45.66 Å / Num. obs: 30774 / % possible obs: 99.7 % / Redundancy: 3.8 % / Biso Wilson estimate: 96.19 Å2 / CC1/2: 0.994 / Rmerge(I) obs: 0.155 / Rpim(I) all: 0.092 / Rrim(I) all: 0.181 / Χ2: 0.94 / Net I/σ(I): 6 / Num. measured all: 115794
Reflection shellResolution: 3.15→3.32 Å / % possible obs: 99.8 % / Redundancy: 3.9 % / Rmerge(I) obs: 1.424 / Num. measured all: 17421 / Num. unique obs: 4475 / CC1/2: 0.578 / Rpim(I) all: 0.828 / Rrim(I) all: 1.651 / Χ2: 0.94 / Net I/σ(I) obs: 0.9

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
Aimlessdata scaling
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.15→45.66 Å / SU ML: 0.5062 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 31.258
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2693 1470 4.78 %
Rwork0.2219 29264 -
obs0.2241 30734 99.59 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 107.22 Å2
Refinement stepCycle: LAST / Resolution: 3.15→45.66 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11587 0 852 0 12439
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.003212675
X-RAY DIFFRACTIONf_angle_d0.515717159
X-RAY DIFFRACTIONf_chiral_restr0.04992064
X-RAY DIFFRACTIONf_plane_restr0.00432150
X-RAY DIFFRACTIONf_dihedral_angle_d4.51422092
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AAX-RAY DIFFRACTIONTorsion NCS0.684016034315
ens_1d_3AAX-RAY DIFFRACTIONTorsion NCS0.596616667618
ens_2d_2GEX-RAY DIFFRACTIONTorsion NCS42.3606688296
ens_3d_2DaX-RAY DIFFRACTIONTorsion NCS0.916989969587
ens_3d_3DaX-RAY DIFFRACTIONTorsion NCS0.657237542907
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.15-3.250.40111450.37132647X-RAY DIFFRACTION99.39
3.25-3.370.38471370.32442665X-RAY DIFFRACTION99.72
3.37-3.50.3451470.30022611X-RAY DIFFRACTION99.86
3.5-3.660.33921520.27312630X-RAY DIFFRACTION99.53
3.66-3.850.27981220.26612653X-RAY DIFFRACTION99.75
3.85-4.10.29141150.23282669X-RAY DIFFRACTION99.86
4.1-4.410.27671200.20692675X-RAY DIFFRACTION99.5
4.41-4.860.2531420.20432670X-RAY DIFFRACTION99.72
4.86-5.560.24691410.20272657X-RAY DIFFRACTION99.71
5.56-70.25851280.21162659X-RAY DIFFRACTION99.25
7-45.660.19771210.17382728X-RAY DIFFRACTION99.23
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)
10.592610228412-1.592095847970.7101108821363.53356222246-1.551961599691.05788751208-0.159025659233-0.1184334063830.184458610380.8260533391260.0223371177874-0.601662447584-0.3875263524870.06981920930570.1058698721280.706684927504-0.0948377748259-0.03012537744210.658411377536-0.02014493294090.874597444369-18.5908547545-18.8398825733-14.2204092509
21.45158143014-1.51081861377-0.3708597970095.50310322844-1.873711508082.588540085530.1564261417920.2304905639090.3372887107040.966293249286-0.272134283720.138692347889-1.274532918540.1455666528680.041999612450.96850626383-0.114750054970.01648896223250.924377731858-0.08769826107071.02677213236-30.72451732456.09358922435-24.1535912032
30.78603971353-1.353382338440.1725817729872.48435495911-0.9968269007232.050025012030.07554279838730.05811714844010.6335238985380.261735977283-0.124959561742-0.29606859301-0.9356754810140.190553779360.08417349332181.35900959819-0.083763069330.07890593989781.01919503376-0.141404716951.15402066761-33.066868936324.7785807916-29.9496110669
41.37677049171-0.8796215893340.3731834843691.85143576859-1.852948937922.517019685880.525435679186-0.0502460005611-0.046305712549-0.472105732094-0.0207675487499-0.66116313813-0.514140659251-0.173138773105-0.09971167539020.914997609826-0.02428535009340.0381188863090.802589236911-0.171172908221.15342490056-33.39930818911.6289939129-39.8559069186
50.336827025324-0.7435426637760.4074723830731.84118320757-0.7540185206410.369446037110.361050000234-0.579949418438-0.4902617647360.878212725157-0.371102028478-0.112662601242-1.03340792787-0.100224168153-0.2100311118831.459334282230.2791671525090.03451674933581.30236639187-0.07608873674861.2975276719-47.824105509325.7714667781-27.9824728341
61.93493924276-1.556767926161.114420195982.24799127641-1.424297236324.221373292510.184741100298-0.277273891634-0.0009179634242240.4391614110350.729074022515-0.2999891061020.00454214529621-0.431974957289-0.3766876902330.9602246133990.04989929507320.02191148544761.04255976504-0.097862931771.05659875944-44.319803558314.0868668838-28.7011875429
71.74967240804-1.737441244160.7802600213672.38240128007-1.817163771042.132886412270.07930444982830.161528521248-0.0776437430477-0.482058905195-0.00737171531163-0.100583598482-0.106436190211-0.194530936139-0.2178610877320.9686613129570.02930851832730.1112759365730.6576837947040.001267890792561.09665572942-37.86133635269.98104328694-37.6031210773
80.834415759086-0.8318094731690.8364883822062.07690770829-1.651937755062.916481964290.0504932319172-0.3390630907450.08177412919140.0314371872225-0.145168503628-0.337985710213-0.273917404924-0.176191314903-0.06044899149960.932382739262-0.01884925442690.106687435710.686556747906-0.1571760118251.05352315324-27.49573385464.37727658949-27.8345577274
91.74895218191-0.5082409729511.147562676071.78291666226-0.1691822209632.40823768123-0.1130266466841.0518305286-0.004399973935270.1157341029180.441240255346-0.660201427921-0.19640477666-0.208888804548-0.08953233278890.789753421995-0.0989561442658-0.008845191445020.794722222303-0.09762312401261.03503169506-20.4263806084-17.0545639118-16.6136577052
104.24734703553-4.137989968641.55719678992.90615047821-1.835655273051.66791510054-0.160027031642-0.496360377650.1210361172580.4343452619060.341681141715-0.1268058515510.306017057688-0.2467804191510.02301646752530.963305724428-0.0706049375484-0.04675833117020.862465088415-0.07439147084760.993918806951-19.3502605238-39.4508400663-6.56734710552
112.35294013029-3.053565049850.6123693341614.20538154367-0.9581311301690.6362918345010.1394164154710.040757846232-0.0906403378656-0.479696030284-0.0530390203666-0.05430484412890.135839756363-0.154639909247-0.09224537444350.844087778797-0.1510208791110.005726694402781.01233414738-0.07253103249180.982455494571-35.1750347074-28.0550864939-47.3566234986
125.05542035199-1.00162630230.5035909052054.11622599424-1.021286740562.99202217530.2247240005290.317811370408-0.906188074915-0.7108585470890.1209524695370.165470688121-0.606841036144-0.957657680143-0.1186232768140.8684950879770.041397492776-0.1338963750081.431058837310.01508730552090.848773781183-55.0017728079-13.5726413608-46.5763264218
132.91636768685-0.127215256857-0.3828247433013.23794221945-0.4370602786842.05488571140.2905586683390.510927205208-0.226337939885-1.16365123294-0.4635944323510.407251874483-0.300080411672-1.424006688410.0221749677381.118339000820.203827522576-0.1333462728151.283431193530.03992113870721.01008670414-62.11153648812.12314802628-58.7341503289
143.86027602225-0.841700493103-1.062604746472.595490838890.139127899342.526883209610.266693435125-0.5152944703640.01029697623340.119096080266-0.6018682789480.706988493982-0.194825535141-0.840794893685-0.0003813685388440.724789476527-0.0446042933636-0.171979741071.612399127010.1056179860430.940174703102-67.29493983950.669647179214-49.3861489082
154.57904954463-0.205265449142-1.099676158494.62186308528-0.8051075343122.762206959720.296624814523-0.2405843859590.750705613856-0.361816028317-0.1346722184280.375093428665-0.345978432466-0.802780127229-0.0992191757380.8398640499850.138489670329-0.03282085942741.21101234465-0.02100599490340.957035292926-57.30026361097.57764815209-45.1181034404
163.08291839721-1.03301636928-0.7434613929283.488379954120.9251100825351.47377474581-0.115782598404-0.416633124908-0.2177687691820.04966075763140.1490174762510.5396798754450.154064345035-0.919272791316-0.059588288230.709302248003-0.0389799427726-0.03638137734161.263169000020.1333329521190.78480081636-57.4878453857-8.70784769479-45.31660076
172.47875992509-2.419944304351.090557009272.40901225308-2.150694036344.298701405340.165894928662-0.201807572173-0.71009673532-0.195047176698-0.335647550522-0.1024843868340.99372161266-0.542608131408-0.2518131030881.05815137505-0.29450202521-0.01830630890480.81654464463-0.01466972019761.02511809368-36.3164142074-30.0885351537-46.0872206577
182.62224676641-5.747522268320.8722272623066.15743154914-0.7077190758821.315934245890.0592162144219-0.2135998692560.339522509576-0.585343509458-0.0287096702154-0.5812026401760.1623998688360.01449990381750.007987092611610.764853561827-0.1555463688830.1761317404310.7754733732430.007556278083241.01164788099-20.4796720757-41.7267852033-37.4935356023
191.35491008052-1.560888569830.200735047922.59077255757-0.3141467381790.654111420349-0.207563948218-0.036079916667-0.4150785083650.3033756237380.1759837423370.9404403075720.0504211172752-0.55910398002-0.01165133105940.787999758836-0.1078763523260.1154939109061.2555167658-0.03820413201150.994807885953-58.2723626502-22.0255052471-13.8185875107
201.832553965290.119198081371-0.7078734874841.80773096630.1375643006231.62566579741-0.106475005505-0.6156660866120.3004812718-0.05096258508410.06558574972240.319789001118-0.272098188426-0.765883670169-0.01783478522630.9929878523610.1604674617140.1495294875291.29743901623-0.04283024215341.04629693174-61.7821672878.60456967438-18.1850584194
211.07888036862-1.34410365885-0.4050330863143.0295923770.5751371470771.01946445617-0.126437658087-0.247510649618-0.2533449022740.2059360395780.2169371592150.423174069310.161354425866-0.566309098772-0.1287158947120.760542235345-0.1130981742270.04248556589061.23660073310.04623161568040.937126780191-52.3524920876-28.3618451426-14.7237204822
223.58164178079-3.070804512031.850101666512.50490457942-1.764604223892.18990996915-0.397961731803-0.08491579478930.02627261200290.0979274802410.205843414392-0.3762739361660.0274818391808-0.2957300713930.1377520616830.875549095301-0.0835480424544-0.02578973045290.7420692092050.01560956234661.0070375989-6.31481403809-52.2167963788-10.1480786269
230.394925070845-1.092674456220.8545334769321.46849178969-1.117508103160.752150587345-0.186538152185-0.328515499060.127700524176-0.6123940144140.0334863812475-0.7025880458810.248207720890.2177918536980.01720931765260.791649315423-0.1659566985620.03398523567981.05910715813-0.03807443073221.27905404886-19.2282140475-24.072111623-24.6722613867
241.38295369575-2.318851083670.7369571784985.04073916311-1.61961591030.896572212824-0.0991451106928-0.031247204072-0.01911852702870.2226915000290.1722098698790.05053479482410.0183606749177-0.200441707791-0.2353748271310.673063468787-0.1459177418380.03877743887760.716446682275-0.007522261796620.785935618024-27.129091657-33.0782334921-18.0472414942
252.54904956796-1.522802296381.430920114884.25162676097-1.133479799941.70489111364-0.244213336663-0.0309260948148-0.307417198748-0.6219613935470.118312855885-0.05230467728380.5483021745960.5894996566920.03954975717981.06898229848-0.02893321606060.06827920744290.8672941503410.03592276454531.050450835460.207889364091-71.7450514999-12.8123812643
262.50993589238-2.31423433841-0.2838604547626.153152252160.9248507793151.80044947220.12121215820.033022542204-0.4969132879-0.642557280142-0.2104521037570.5738553158251.08829413812-0.1873277597530.1116260763721.05197916336-0.188233821610.1112896707160.674543059963-0.08523714991430.798964372248-18.6451883949-61.7942479546-36.5278499704
276.04605862815-2.375572775041.499132882810.8602543858780.1753302033923.57443935329-0.5426010031021.19769622677-0.661025061798-0.186376661491.22010860323-0.64546591040.231327064388-0.276641430096-0.06369570351380.83089603413-0.1578352138320.1178492568450.971248597534-0.1463095717760.792375635699-39.8693899131-21.3894732848-38.8556956882
281.19092591089-3.043090849520.3167157132926.65638684425-0.7709722735130.4383306793050.1416458780740.156254029152-0.000183542898019-0.494133430266-0.2523696633960.317104434880.466622263093-0.04705245596840.1295308364560.887490502089-0.1593087241010.08262322523440.675825928084-0.08117200750970.881371917237-20.2269458542-59.8616843675-28.7568439102
292.0566279901-1.99395083961-1.050033267892.298060265930.3783350166451.79020560752-0.661164405673-0.167159459266-0.475211984416-0.9601660217420.5457921206280.6301384186340.792408702927-0.331200115490.03983360192891.20338702629-0.286265596976-0.006059025878420.8391546451830.0537907514631.19199038918-34.2256579698-66.5093542925-15.8485827194
305.2153202318-3.38501680088-0.6204286035855.250774736160.0674725651543.71576628728-0.674508591995-0.358402632106-0.02295301128170.9933087996960.709109741083-0.3616520253970.543811063107-0.0936247058478-0.02876146808340.784951299589-0.282464756179-0.01928190073270.9486539556550.02620773692420.810102749707-33.5579105682-65.6000032894-6.74533389401
31-0.115096033782-0.4041369038250.2271634100811.3570430977-0.7166698099480.43861054608-0.200263226978-0.45752444431-0.06086356130830.9721134996460.524671368604-0.911890103525-0.218042483281-0.256412422504-0.0850110484681.04747124724-0.09729713549540.1592860231180.926697994471-0.04548770985640.938049229698-41.910780036-32.7023372085-10.3390700141
320.510316504337-1.990068256010.487609653864.7414981278-1.512407482021.1860679972-0.04719890199260.0475464798365-0.196177917757-0.04999449535020.001367288668910.3170776785430.289290798335-0.1267807242140.03798182873480.807900431698-0.2393681514410.03234217696610.809072544423-0.01337022544081.02359578295-30.3867489382-56.6431116553-15.8168708609
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 9 through 89 )AA9 - 891 - 81
22chain 'A' and (resid 90 through 122 )AA90 - 12282 - 114
33chain 'A' and (resid 123 through 163 )AA123 - 163115 - 155
44chain 'A' and (resid 164 through 184 )AA164 - 184156 - 176
55chain 'A' and (resid 185 through 201 )AA185 - 201177 - 193
66chain 'A' and (resid 202 through 228 )AA202 - 228194 - 220
77chain 'A' and (resid 229 through 247 )AA229 - 247221 - 239
88chain 'A' and (resid 248 through 275 )AA248 - 275240 - 267
99chain 'A' and (resid 276 through 308 )AA276 - 308268 - 300
1010chain 'A' and (resid 309 through 326 )AA309 - 326301 - 318
1111chain 'B' and (resid 8 through 104 )BB8 - 1041 - 97
1212chain 'B' and (resid 105 through 122 )BB105 - 12298 - 115
1313chain 'B' and (resid 123 through 146 )BB123 - 146116 - 139
1414chain 'B' and (resid 147 through 175 )BB147 - 175140 - 168
1515chain 'B' and (resid 176 through 228 )BB176 - 228169 - 221
1616chain 'B' and (resid 229 through 275 )BB229 - 275222 - 268
1717chain 'B' and (resid 276 through 305 )BB276 - 305269 - 298
1818chain 'B' and (resid 306 through 326 )BB306 - 326299 - 319
1919chain 'C' and (resid 8 through 146 )CC8 - 1461 - 139
2020chain 'C' and (resid 147 through 247 )CC147 - 247140 - 240
2121chain 'C' and (resid 248 through 325 )CC248 - 325241 - 318
2222chain 'a' and (resid 330 through 382 )aD330 - 3821 - 53
2323chain 'a' and (resid 383 through 392 )aD383 - 39254 - 63
2424chain 'a' and (resid 393 through 455 )aD393 - 45564 - 126
2525chain 'a' and (resid 456 through 501 )aD456 - 501127 - 172
2626chain 'b' and (resid 330 through 384 )bE330 - 3841 - 55
2727chain 'b' and (resid 385 through 404 )bE385 - 40456 - 75
2828chain 'b' and (resid 405 through 500 )bE405 - 50076 - 171
2929chain 'c' and (resid 330 through 351 )cF330 - 3511 - 22
3030chain 'c' and (resid 352 through 382 )cF352 - 38223 - 53
3131chain 'c' and (resid 383 through 392 )cF383 - 39254 - 63
3232chain 'c' and (resid 393 through 501 )cF393 - 50164 - 172

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