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- PDB-7q0i: Crystal structure of the N-terminal domain of SARS-CoV-2 beta var... -

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Basic information

Entry
Database: PDB / ID: 7q0i
TitleCrystal structure of the N-terminal domain of SARS-CoV-2 beta variant spike glycoprotein in complex with Beta-43
Components
  • Beta-43 Fab light chain
  • Beta-43 heavy chain
  • Spike protein S1
KeywordsVIRAL PROTEIN / SARS-CoV-2 alpha variant / beta variant / gamma variant / delta variant / B.1.1.7 / B.1.351 / P.1 / B.1.617.2 / antibody / N-terminal domain / NTD / spike / neutralisation / VIRAL PROTEIN/IMMUNE SYSTEM
Function / homology
Function and homology information


Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / host cell endoplasmic reticulum-Golgi intermediate compartment membrane ...Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / entry receptor-mediated virion attachment to host cell / receptor-mediated endocytosis of virus by host cell / Attachment and Entry / membrane fusion / positive regulation of viral entry into host cell / receptor-mediated virion attachment to host cell / receptor ligand activity / 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 / SARS-CoV-2 activates/modulates innate and adaptive immune responses / host cell plasma membrane / virion membrane / membrane / identical protein binding / plasma membrane
Similarity search - Function
Spike (S) protein S1 subunit, receptor-binding domain, SARS-CoV-2 / Spike (S) protein S1 subunit, N-terminal domain, SARS-CoV-like / Betacoronavirus spike (S) glycoprotein S1 subunit N-terminal (NTD) domain profile. / Spike glycoprotein, N-terminal domain superfamily / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / Spike glycoprotein, betacoronavirus / Spike (S) protein S1 subunit, receptor-binding domain, betacoronavirus / Spike S1 subunit, receptor binding domain superfamily, betacoronavirus / Betacoronavirus spike glycoprotein S1, receptor binding / Spike glycoprotein S1, N-terminal domain, betacoronavirus-like ...Spike (S) protein S1 subunit, receptor-binding domain, SARS-CoV-2 / Spike (S) protein S1 subunit, N-terminal domain, SARS-CoV-like / Betacoronavirus spike (S) glycoprotein S1 subunit N-terminal (NTD) domain profile. / Spike glycoprotein, N-terminal domain superfamily / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / Spike glycoprotein, betacoronavirus / Spike (S) protein S1 subunit, receptor-binding domain, betacoronavirus / Spike S1 subunit, receptor binding domain superfamily, betacoronavirus / Betacoronavirus spike glycoprotein S1, receptor binding / Spike glycoprotein S1, N-terminal domain, betacoronavirus-like / Betacoronavirus-like spike glycoprotein S1, N-terminal / Spike glycoprotein S2, coronavirus, heptad repeat 1 / Spike glycoprotein S2, coronavirus, heptad repeat 2 / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 2 (HR2) region profile. / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 1 (HR1) region profile. / Spike glycoprotein S2 superfamily, coronavirus / Spike glycoprotein S2, coronavirus / Coronavirus spike glycoprotein S2 / Coronavirus spike glycoprotein S1, C-terminal / Coronavirus spike glycoprotein S1, C-terminal
Similarity search - Domain/homology
DI(HYDROXYETHYL)ETHER / PHOSPHATE ION / Spike glycoprotein
Similarity search - Component
Biological speciesHomo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.39 Å
AuthorsZhou, D. / Ren, J. / Stuart, D.I.
Funding support United Kingdom, 2items
OrganizationGrant numberCountry
CAMS Innovation Fund for Medical Sciences (CIFMS)2018-I2M-2-002 United Kingdom
Medical Research Council (MRC, United Kingdom)MR/N00065X/1 United Kingdom
CitationJournal: Cell Host Microbe / Year: 2022
Title: The antibody response to SARS-CoV-2 Beta underscores the antigenic distance to other variants.
Authors: Chang Liu / Daming Zhou / Rungtiwa Nutalai / Helen M E Duyvesteyn / Aekkachai Tuekprakhon / Helen M Ginn / Wanwisa Dejnirattisai / Piyada Supasa / Alexander J Mentzer / Beibei Wang / James ...Authors: Chang Liu / Daming Zhou / Rungtiwa Nutalai / Helen M E Duyvesteyn / Aekkachai Tuekprakhon / Helen M Ginn / Wanwisa Dejnirattisai / Piyada Supasa / Alexander J Mentzer / Beibei Wang / James Brett Case / Yuguang Zhao / Donal T Skelly / Rita E Chen / Sile Ann Johnson / Thomas G Ritter / Chris Mason / Tariq Malik / Nigel Temperton / Neil G Paterson / Mark A Williams / David R Hall / Daniel K Clare / Andrew Howe / Philip J R Goulder / Elizabeth E Fry / Michael S Diamond / Juthathip Mongkolsapaya / Jingshan Ren / David I Stuart / Gavin R Screaton /
Abstract: Alpha-B.1.1.7, Beta-B.1.351, Gamma-P.1, and Delta-B.1.617.2 variants of SARS-CoV-2 express multiple mutations in the spike protein (S). These may alter the antigenic structure of S, causing escape ...Alpha-B.1.1.7, Beta-B.1.351, Gamma-P.1, and Delta-B.1.617.2 variants of SARS-CoV-2 express multiple mutations in the spike protein (S). These may alter the antigenic structure of S, causing escape from natural or vaccine-induced immunity. Beta is particularly difficult to neutralize using serum induced by early pandemic SARS-CoV-2 strains and is most antigenically separated from Delta. To understand this, we generated 674 mAbs from Beta-infected individuals and performed a detailed structure-function analysis of the 27 most potent mAbs: one binding the spike N-terminal domain (NTD), the rest the receptor-binding domain (RBD). Two of these RBD-binding mAbs recognize a neutralizing epitope conserved between SARS-CoV-1 and -2, while 18 target mutated residues in Beta: K417N, E484K, and N501Y. There is a major response to N501Y, including a public IgVH4-39 sequence, with E484K and K417N also targeted. Recognition of these key residues underscores why serum from Beta cases poorly neutralizes early pandemic and Delta viruses.
History
DepositionOct 14, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 22, 2021Provider: repository / Type: Initial release
Revision 1.1Dec 29, 2021Group: Database references / Category: citation / citation_author
Item: _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.2Jan 26, 2022Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.year
Revision 1.3Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
H: Beta-43 heavy chain
L: Beta-43 Fab light chain
A: Beta-43 heavy chain
B: Beta-43 Fab light chain
D: Spike protein S1
C: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)171,07130
Polymers166,4846
Non-polymers4,58724
Water2,828157
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: homology
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area21400 Å2
ΔGint-67 kcal/mol
Surface area63800 Å2
MethodPISA
Unit cell
Length a, b, c (Å)117.830, 66.964, 143.238
Angle α, β, γ (deg.)90.000, 92.544, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "C" and (resid 13 through 179 or resid 186...
d_2ens_1(chain "D" and (resid 13 through 72 or resid 76...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1SERLEUF1 - 164
d_12ens_1PHEPHEF167 - 279
d_13ens_1NAGNAGD
d_14ens_1NAGNAGD
d_15ens_1NAGNAGD
d_16ens_1NAGNAGC
d_21ens_1SERGLYI1 - 60
d_22ens_1THRALAI62 - 230
d_23ens_1ALAPHEI233 - 280
d_24ens_1NAGNAGK
d_25ens_1NAGNAGM
d_26ens_1NAGNAGN
d_27ens_1NAGNAGP

NCS oper: (Code: givenMatrix: (-0.998000410332, 0.0594477737345, -0.0214742444731), (0.0632064704781, 0.936737829627, -0.344277766688), (-0.000350809615283, -0.344946663622, -0.938622222297)Vector: ...NCS oper: (Code: given
Matrix: (-0.998000410332, 0.0594477737345, -0.0214742444731), (0.0632064704781, 0.936737829627, -0.344277766688), (-0.000350809615283, -0.344946663622, -0.938622222297)
Vector: 61.5435896894, 14.192455792, 62.5966187861)

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Components

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Protein , 1 types, 2 molecules DC

#3: Protein Spike protein S1


Mass: 35561.012 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Gene: S, 2 / Production host: Homo sapiens (human) / References: UniProt: P0DTC2

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Antibody , 2 types, 4 molecules HALB

#1: Antibody Beta-43 heavy chain


Mass: 24764.729 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#2: Antibody Beta-43 Fab light chain


Mass: 22916.242 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)

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Sugars , 5 types, 12 molecules

#4: Polysaccharide alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 367.349 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
LFucpa1-6DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,2,1/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2/a6-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#5: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta- ...2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 570.542 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-1-2/a4-b1_a6-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#6: 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.: 1
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
#7: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(4-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb4-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+4)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#12: 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.: 7 / 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 , 6 types, 169 molecules

#8: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Cl
#9: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C4H10O3
#10: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#11: Chemical ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: PO4
#13: Chemical ChemComp-PG4 / TETRAETHYLENE GLYCOL


Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#14: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 157 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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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: 3.39 Å3/Da / Density % sol: 63.73 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.1 M Sodium HEPES, 25 % w/v PEG 2000 MME

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9763 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Sep 29, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9763 Å / Relative weight: 1
ReflectionResolution: 2.386→143.1 Å / Num. obs: 74244 / % possible obs: 93.6 % / Redundancy: 6.9 % / Biso Wilson estimate: 40.9 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.144 / Rpim(I) all: 0.059 / Net I/σ(I): 9.8
Reflection shellResolution: 2.386→2.582 Å / Mean I/σ(I) obs: 1.4 / Num. unique obs: 3039 / CC1/2: 0.478 / Rsym value: 0.577

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Processing

Software
NameVersionClassification
GDA1.19_4092data collection
PHENIX1.19_4092refinement
xia2data reduction
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7B62

7b62


Resolution: 2.39→143.1 Å / SU ML: 0.2629 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 29.4069
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.242 2931 4.83 %
Rwork0.2019 57778 -
obs0.2039 60709 67.89 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 52.97 Å2
Refinement stepCycle: LAST / Resolution: 2.39→143.1 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11158 0 289 157 11604
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.003311737
X-RAY DIFFRACTIONf_angle_d0.593815987
X-RAY DIFFRACTIONf_chiral_restr0.04671828
X-RAY DIFFRACTIONf_plane_restr0.00492011
X-RAY DIFFRACTIONf_dihedral_angle_d11.70264154
Refine LS restraints NCSType: Torsion NCS / Rms dev position: 2.05415710241 Å
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.39-2.420.614740.3383101X-RAY DIFFRACTION2.51
2.42-2.470.3695270.3047421X-RAY DIFFRACTION10.58
2.47-2.510.3711260.3323729X-RAY DIFFRACTION17.81
2.51-2.560.3318520.32711121X-RAY DIFFRACTION27.78
2.56-2.610.39580.32071336X-RAY DIFFRACTION33.31
2.61-2.670.3783870.30921646X-RAY DIFFRACTION40.76
2.67-2.730.32411140.31927X-RAY DIFFRACTION48.57
2.73-2.80.3495980.30192277X-RAY DIFFRACTION55.93
2.8-2.870.33651190.29152617X-RAY DIFFRACTION64.36
2.87-2.960.30151730.27052815X-RAY DIFFRACTION71.16
2.96-3.050.32521420.26073133X-RAY DIFFRACTION76.75
3.05-3.160.33211760.24323350X-RAY DIFFRACTION83.14
3.16-3.290.28461980.23653675X-RAY DIFFRACTION91.6
3.29-3.440.29142010.2224003X-RAY DIFFRACTION98.99
3.44-3.620.21352140.20224031X-RAY DIFFRACTION100
3.62-3.850.2521890.17844087X-RAY DIFFRACTION99.84
3.85-4.150.1951940.16734077X-RAY DIFFRACTION100
4.15-4.560.17792170.14334068X-RAY DIFFRACTION99.95
4.56-5.220.17642030.14944096X-RAY DIFFRACTION99.95
5.22-6.580.22982170.19094101X-RAY DIFFRACTION99.84
6.58-143.10.22482220.20064167X-RAY DIFFRACTION98.65
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)
11.328592658111.29837694667-0.5895326227671.572472876890.8500563624486.92302171572-0.111846406245-0.4016052962470.5279726391250.8142815514570.371545040269-0.8318241257670.563818861531-0.273668368466-0.2239260126830.260760530297-0.0666342361988-0.143321990730.410710217115-0.05943230815430.49876999435832.085198813-19.143902359763.3160524348
23.00706798028-0.1057936120651.535398958192.658406102430.3213901073834.851823660980.0141803736509-0.2633374398930.08179415129660.20126822069-0.05393452159840.126166948650.154330567417-0.6070939602570.057023369830.12282908853-0.0327313462819-0.02424240341770.369637698013-0.05533750158080.55412886482621.8150234706-18.155435257757.9141248968
31.686281465970.5368302331930.7858318301490.28238577693-0.04764705040121.030426699330.0229004895939-0.2317176458030.2273418828110.0914027025541-0.1852230246360.0666889616049-0.0820571581154-0.3907691729380.08642224753840.2851745512820.0298650572744-0.1036436519040.283896887394-0.1346652260110.62367561786633.2466610881-10.827478879961.1566873336
41.287999707210.0799243250566-0.9149396733953.904674976352.139393715475.896907751850.015555682757-0.1075218218350.01562826658230.129224166567-0.0147300752662-0.1442146504230.1333160927850.1014396425820.06083291326640.2120694634020.0547355690066-0.08719836215830.156661866633-0.03326461176160.49511224149950.0445599322-7.1810143877874.6586417396
54.393717455622.66540467290.3107318961215.056074172710.2634496386784.32842010728-0.575913400210.2899652945730.873063006325-0.522109623950.1218234238790.100777255042-0.498248519373-0.1403490379080.4232540874050.2611098982970.00809570725105-0.258909425990.354744361358-0.02333458853090.74868724786525.03488130873.6194318058446.471290755
63.709514258891.11237184360.5240812027735.300045185420.9376456861132.00727426981-0.223742926713-0.4605341295770.971186093566-0.0729948269003-0.2660641287280.276869178401-0.569469637616-0.3838365219840.4342717995390.2872284886430.0915881680104-0.1733024123630.409405711027-0.1132845434280.72314435403122.02998306732.8714966619552.7242074569
73.50145997285-0.2476716712941.255434694870.11490200383-0.05750686336012.11380781333-0.004558890017660.0935692571057-0.260570454725-0.306854740640.053381012370.2889048243360.186591916195-0.0740618049273-0.05506357011810.366763902803-0.0176051264579-0.1124969610830.124701655905-0.03785533061660.58657683750654.30638279183.3527609129463.2507455843
83.252957631990.8387506077443.324716253612.89672535615-2.156286662376.77861539808-0.518897689925-0.09098592797670.54339147090.2493271358490.204024802895-1.4058683476-0.2732176583810.09820964013880.3204967498730.2242793977250.00611215649517-0.006283703323410.181387571167-0.01187772007070.48775783046766.57386137063.9970969229265.7190862079
93.336483434911.569190051051.663201232022.00851496415-0.5825642610984.071776998280.197736553830.488381061085-0.521931752741-0.226766672163-0.0653489270361-0.04351976486710.2836057767510.388503324427-0.09959715181140.1869379588370.101257064535-0.1280228650720.43369476040.006154796764580.64020480318936.6256420825-20.477204197811.6508947908
102.062612480730.531089442085-1.079165012141.46648894316-0.02408860063460.6127960374030.09422742302750.024086204624-0.228945726766-0.168878000676-0.2098177726040.168596412870.1818459031520.147307963995-0.02321635935010.2775180722850.0348439745874-0.2408198295250.4833239786920.09660747977130.74128864394830.9957020957-17.526242861713.6837675221
113.264305940940.07179133772571.342822895923.175123308750.7568596622022.19661160643-0.0579931091281.199015947740.401853036934-0.3043519662950.177606552695-0.157643988049-0.408542392980.817226451062-0.2202953551590.293700564967-0.0696251219421-0.03913635155890.5771865465210.1471329079010.48564989230641.739126107-12.433372703211.9427120204
120.3172797025880.241893189027-0.1427156646381.484522266890.240983715810.485306079236-0.03167946417370.0291319620831-0.0526132354673-0.0303991808753-0.01584049723830.0231840812996-0.059293791711-0.0203129608665-0.04636025029310.181296687677-0.0489069985673-0.0879488833049-0.2765256410780.07812261359860.7313289275234.47459659782-9.434043829-1.96952049692
130.903745201702-0.1661332695090.3633133464893.34952932467-1.61407379483.036218658670.2341346415020.1276470895340.0626094737351-0.480654522732-0.02812872308530.4766674091340.356237370945-0.2540775054060.01612328007670.2459863495650.0257719973314-0.1295093379260.05533465871180.01751578108190.6156694478890.462658160591-14.0378311338-9.31538203192
141.89084694745-2.184903418041.807268664353.41765798263-1.017236498483.01925019995-0.2639019676930.3270872845461.13334600366-0.0795530044007-0.148300989684-0.106568258038-0.4819399840580.1767774966060.3906239195960.336799977094-0.0427197337539-0.2154565632740.4714083997430.1696572037770.97039528082637.4431540012.5182145853314.7976323688
151.547311861981.00904923153-0.0096708818573.85621272113-0.04261979093331.286025127810.0115909651409-0.09603731444960.04416207696470.381177778237-0.182507868518-0.0221726307553-0.0109114822827-0.02666256759290.004858342306130.158880242249-0.124832924813-0.0783485728447-0.3402113184810.01514713045070.727020374559-0.707155698371-0.4447597968177.70310692923
169.675590974290.651057902873.852548329411.2191335564-0.02061305315331.61226502518-0.0508915155916-0.019271731109-0.6565996466890.1756549130070.3960083890180.3387770782530.1627841984930.0880582949625-0.244499510950.268323293880.0376582450385-0.06837948318850.531297769053-0.08034009635880.70380318127959.0750539443-24.326606370723.7896830528
173.712586912840.3540327999240.9367154519251.249605793130.7253549965783.182401116460.06030476880780.1087602855040.156580401826-0.0464303004073-0.07615628726260.102148884168-0.03563470074710.1015965437290.02122813596120.1493536265750.003898985505-0.0107634805470.2365190895970.03872377630290.49095959115571.4750127434-17.517689800240.1426205897
182.093734906830.307971042161-0.1844756266481.95028732622-1.968729176464.38242949124-0.2587948195670.2943299941250.273008282772-0.03065498240190.3443936816640.342714002516-0.199157258221-0.598814722306-0.1190425177290.214675811331-0.0031185378346-0.0611437183840.4209707285470.07384956318430.6177755482453.3512841391-13.296033271234.1136703392
195.433018246430.3658469826920.7005320136442.397377584830.09060866653643.298806996350.1126957222510.3053105390670.48451405881-0.1428080189290.0860442951063-0.0630070858464-0.3907031823350.0588475736568-0.2232795779990.2277415543610.02580364327120.005653568515730.295693210151-0.03548399113310.63439106095270.5422049071-11.45507389542.960714231
203.015426832740.761466033275-0.6889457204144.00778607864-1.021623544363.20461364535-0.04437395681890.6043714237930.387668596967-0.409814246264-0.13379115676-0.872628045217-0.0394665078280.146233407050.1891339183880.219055581184-0.03789621301880.009127559606180.492346751880.1186409297050.49206491587962.8808918269-15.158665693927.3545033228
214.55870623553-1.169393890190.6046880709081.58784123221-1.020563881423.091015262320.105086645556-0.4036879531690.07880753209980.226082697095-0.0153304945183-0.493919687955-0.1452152730810.845229282575-0.01920044791950.208187544363-0.06717407694310.01011662858060.509366497008-0.004983793230180.74219614829988.3378672873-15.766313188450.7590528165
224.61560900026-0.2210782494932.265106217520.99722751218-0.05909733264793.049514890840.0226824427507-0.4885775374410.2648575204070.04726613827590.0493340539084-0.03948544704910.07433928279280.06187189934-0.03514108106620.213435325864-0.0315829981271-0.01300200345860.311421635164-0.06858533929050.521023022119-10.2049758871-21.728868083633.976365366
232.083136630950.3964206516082.179645686930.7167357423910.3218672685192.31236898756-0.146991589756-0.2663360522640.5466519282560.05507202538880.0445897020779-0.0521320878443-0.1510110125530.09420329342360.09473033330990.204994805139-0.003502062476230.03161977671050.44000825146-0.0322054531480.639808982455-3.02325977448-16.101279226331.488599737
243.399968801460.0690657998090.7808070433710.539648143747-0.424779362021.49321754536-0.0828615905346-0.3610248059520.24501862666-0.07610136674060.1113934092240.162513970987-0.0378500680518-0.389800569654-0.01408676395580.2374084391830.02260402808130.0002326869158130.28016142271-0.04616073747740.636723834969-22.6429997432-20.952936614325.8688792881
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'H' and (resid 1 through 17 )HA1 - 171 - 17
22chain 'H' and (resid 18 through 83 )HA18 - 8318 - 83
33chain 'H' and (resid 84 through 147 )HA84 - 14784 - 147
44chain 'H' and (resid 148 through 229 )HA148 - 229148 - 229
55chain 'L' and (resid 1 through 37 )LC1 - 371 - 37
66chain 'L' and (resid 38 through 102 )LC38 - 10238 - 102
77chain 'L' and (resid 103 through 182 )LC103 - 182103 - 182
88chain 'L' and (resid 183 through 212 )LC183 - 212183 - 212
99chain 'A' and (resid 1 through 83 )AE1 - 831 - 83
1010chain 'A' and (resid 84 through 100 )AE84 - 10084 - 100
1111chain 'A' and (resid 101 through 124 )AE101 - 124101 - 124
1212chain 'A' and (resid 125 through 201 )AE125 - 201125 - 201
1313chain 'A' and (resid 202 through 229 )AE202 - 229202 - 229
1414chain 'B' and (resid 1 through 108 )BG1 - 1081 - 108
1515chain 'B' and (resid 109 through 212 )BG109 - 212109 - 212
1616chain 'D' and (resid 13 through 26 )DI13 - 261 - 14
1717chain 'D' and (resid 27 through 125 )DI27 - 12515 - 111
1818chain 'D' and (resid 126 through 171 )DI126 - 171112 - 157
1919chain 'D' and (resid 172 through 236 )DI172 - 236158 - 216
2020chain 'D' and (resid 237 through 259 )DI237 - 259217 - 232
2121chain 'D' and (resid 260 through 307 )DI260 - 307233 - 280
2222chain 'C' and (resid 13 through 125 )CV13 - 1251 - 110
2323chain 'C' and (resid 126 through 236 )CV126 - 236111 - 217
2424chain 'C' and (resid 237 through 307 )CV237 - 307218 - 279

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