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- PDB-7ora: Crystal structure of the T478K mutant receptor binding domain of ... -

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Basic information

Entry
Database: PDB / ID: 7ora
TitleCrystal structure of the T478K mutant receptor binding domain of SARS-CoV-2 Spike glycoprotein in complex with COVOX-45 and COVOX-253 Fabs
Components
  • (COVOX-253 Fab ...) x 2
  • (COVOX-45 Fab ...) x 2
  • Spike protein S1
KeywordsVIRAL PROTEIN / SARS-CoV-2 B.1.1.7 variant / B.1.351 variant / P.1 variant / B.1.617 variant / antibody / receptor-binding-domain / 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
Biological speciesSevere acute respiratory syndrome coronavirus 2
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.6 Å
AuthorsZhou, D. / Ren, J. / Stuart, D.I.
Funding support United Kingdom, China, 2items
OrganizationGrant numberCountry
Medical Research Council (MRC, United Kingdom)MR/N00065X/1 United Kingdom
CAMS Innovation Fund for Medical Sciences (CIFMS)2018-I2M-2-002 China
CitationJournal: Cell / Year: 2021
Title: Reduced neutralization of SARS-CoV-2 B.1.617 by vaccine and convalescent serum.
Authors: Liu, C. / Ginn, H.M. / Dejnirattisai, W. / Supasa, P. / Wang, B. / Tuekprakhon, A. / Nutalai, R. / Zhou, D. / Mentzer, A.J. / Zhao, Y. / Duyvesteyn, H.M.E. / Lopez-Camacho, C. / Slon-Campos, ...Authors: Liu, C. / Ginn, H.M. / Dejnirattisai, W. / Supasa, P. / Wang, B. / Tuekprakhon, A. / Nutalai, R. / Zhou, D. / Mentzer, A.J. / Zhao, Y. / Duyvesteyn, H.M.E. / Lopez-Camacho, C. / Slon-Campos, J. / Walter, T.S. / Skelly, D. / Johnson, S.A. / Ritter, T.G. / Mason, C. / Costa Clemens, S.A. / Gomes Naveca, F. / Nascimento, V. / Nascimento, F. / Fernandes da Costa, C. / Resende, P.C. / Pauvolid-Correa, A. / Siqueira, M.M. / Dold, C. / Temperton, N. / Dong, T. / Pollard, A.J. / Knight, J.C. / Crook, D. / Lambe, T. / Clutterbuck, E. / Bibi, S. / Flaxman, A. / Bittaye, M. / Belij-Rammerstorfer, S. / Gilbert, S.C. / Malik, T. / Carroll, M.W. / Klenerman, P. / Barnes, E. / Dunachie, S.J. / Baillie, V. / Serafin, N. / Ditse, Z. / Da Silva, K. / Paterson, N.G. / Williams, M.A. / Hall, D.R. / Madhi, S. / Nunes, M.C. / Goulder, P. / Fry, E.E. / Mongkolsapaya, J. / Ren, J. / Stuart, D.I. / Screaton, G.R.
History
DepositionJun 4, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 7, 2021Provider: repository / Type: Initial release
Revision 1.1Jul 21, 2021Group: Database references / Category: citation / citation_author
Item: _citation.journal_id_ISSN / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Aug 18, 2021Group: Database references / Category: citation / database_2
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
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
R: Spike protein S1
A: COVOX-45 Fab heavy chain
B: COVOX-45 Fab light chain
F: COVOX-253 Fab heavy chain
G: COVOX-253 Fab light chain
C: Spike protein S1
D: COVOX-45 Fab heavy chain
E: COVOX-45 Fab light chain
H: COVOX-253 Fab heavy chain
L: COVOX-253 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)239,55226
Polymers236,70810
Non-polymers2,84416
Water5,098283
1
R: Spike protein S1
A: COVOX-45 Fab heavy chain
B: COVOX-45 Fab light chain
F: COVOX-253 Fab heavy chain
G: COVOX-253 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)119,74515
Polymers118,3545
Non-polymers1,39110
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Spike protein S1
D: COVOX-45 Fab heavy chain
E: COVOX-45 Fab light chain
H: COVOX-253 Fab heavy chain
L: COVOX-253 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)119,80711
Polymers118,3545
Non-polymers1,4536
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)51.570, 182.385, 142.412
Angle α, β, γ (deg.)90.000, 93.038, 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 "A" and (resid 1 through 15 or resid 17 through 222 or resid 301))
d_2ens_1(chain "D" and (resid 1 through 15 or resid 17 through 222 or resid 301))
d_1ens_2chain "B"
d_2ens_2chain "E"
d_1ens_3(chain "C" and (resid 331 through 527 or resid 600 through 601))
d_2ens_3(chain "R" and (resid 331 through 527 or resid 600 through 601))
d_1ens_4(chain "F" and (resid 1 through 40 or resid 42...
d_2ens_4(chain "H" and (resid 1 through 40 or resid 42...
d_1ens_5(chain "G" and (resid 1 through 23 or resid 25 through 77 or resid 79 through 214))
d_2ens_5(chain "L" and (resid 1 through 23 or resid 25 through 77 or resid 79 through 214))

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDAuth asym-IDLabel seq-ID
d_11ens_1GLNGLYA1 - 15
d_12ens_1SERLYSA17 - 216
d_13ens_1GOLGOLA301
d_21ens_1GLNGLYD1 - 15
d_22ens_1SERLYSD17 - 216
d_23ens_1GOLGOLD301
d_11ens_2ASPARGB1 - 211
d_21ens_2ASPARGE1 - 211
d_11ens_3HISLYSC1 - 197
d_12ens_3FUCFUCK
d_13ens_3NAGNAGK
d_21ens_3HISLYSR1 - 197
d_22ens_3FUCFUCI
d_23ens_3NAGNAGI
d_11ens_4GLNALAF1 - 40
d_12ens_4GLYALAF42 - 61
d_13ens_4LYSCYSF63 - 224
d_14ens_4FUCFUCJ
d_15ens_4NAGNAGJ
d_16ens_4NAGNAGJ
d_21ens_4GLNALAH1 - 40
d_22ens_4GLYALAH42 - 61
d_23ens_4LYSCYSH63 - 224
d_24ens_4FUCFUCM
d_25ens_4NAGNAGM
d_26ens_4NAGNAGM
d_11ens_5ASPCYSG1 - 23
d_12ens_5ALASERG25 - 77
d_13ens_5LEUGLUG79 - 214
d_21ens_5ASPCYSL1 - 23
d_22ens_5ALASERL25 - 77
d_23ens_5LEUGLUL79 - 214

NCS ensembles :
ID
ens_1
ens_2
ens_3
ens_4
ens_5

NCS oper:
IDCodeMatrixVector
1given(0.997649111589, -0.0249925068615, 0.0638092841636), (-0.0241427309553, -0.999609729938, -0.0140540511803), (0.0641356272809, 0.0124804812943, -0.997863146378)1.25054105275, -3.50151952174, 216.042173422
2given(0.999171222467, -0.00677034631122, 0.0401376457402), (-0.0061863452263, -0.99987345225, -0.0146563508126), (0.0402317949821, 0.0143958986252, -0.999086663296)2.94425370529, -3.70555741288, 216.256360807
3given(0.999234818549, -0.0240548611795, 0.0308405747836), (-0.0246262904951, -0.999529501331, 0.0182844684002), (0.0303862339851, -0.0190299664178, -0.999357061896)-10.6732903201, -7.27712309029, 215.739983727
4given(0.995466778144, 0.0365542858074, 0.0878047709447), (0.037484054195, -0.999257028183, -0.00896310814937), (0.0874118944575, 0.0122137551843, -0.996097377214)1.30053514125, -2.87311566386, 217.394273197
5given(0.996527119164, 0.0194024784955, 0.0809768151953), (0.0197923380523, -0.999796052835, -0.00401448494913), (0.0808824092455, 0.00560326362203, -0.996707900697)1.11183992971, -4.07815340179, 217.005274244

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Components

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Protein , 1 types, 2 molecules RC

#1: Protein Spike protein S1 / T478K mutant RBD


Mass: 23178.967 Da / Num. of mol.: 2 / Mutation: T478K
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 , 4 types, 8 molecules ADBEFHGL

#2: Antibody COVOX-45 Fab heavy chain


Mass: 24187.152 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Antibody COVOX-45 Fab light chain


Mass: 23359.775 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#4: Antibody COVOX-253 Fab heavy chain


Mass: 24371.400 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#5: Antibody COVOX-253 Fab light chain


Mass: 23256.641 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 , 2 types, 4 molecules

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


Type: oligosaccharide / Mass: 367.349 Da / Num. of mol.: 1
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
#7: 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.: 3
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

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Non-polymers , 3 types, 295 molecules

#8: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C3H8O3
#9: Chemical
ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Cl
#10: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 283 / 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: 2.82 Å3/Da / Density % sol: 56.43 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.1 M BICINE pH 8.5 and 20% (w/v) PEG 10,000 / PH range: 8.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97626 Å
DetectorType: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: May 17, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97626 Å / Relative weight: 1
ReflectionResolution: 2.6→61 Å / Num. obs: 72862 / % possible obs: 90.5 % / Redundancy: 6.7 % / Biso Wilson estimate: 50.84 Å2 / CC1/2: 0.986 / Rmerge(I) obs: 0.246 / Net I/σ(I): 7.3
Reflection shellResolution: 2.6→2.64 Å / Mean I/σ(I) obs: 0.6 / Num. unique obs: 1945 / CC1/2: 0.302

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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: 7BEL

7bel


Resolution: 2.6→51.5 Å / SU ML: 0.3817 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.5435
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2448 3634 5.01 %
Rwork0.204 68969 -
obs0.206 72603 90.18 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 66.02 Å2
Refinement stepCycle: LAST / Resolution: 2.6→51.5 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16248 0 180 283 16711
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002116813
X-RAY DIFFRACTIONf_angle_d0.530522864
X-RAY DIFFRACTIONf_chiral_restr0.04282578
X-RAY DIFFRACTIONf_plane_restr0.00412919
X-RAY DIFFRACTIONf_dihedral_angle_d11.67096017
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2DX-RAY DIFFRACTIONTorsion NCS0.59046800905
ens_2d_2EX-RAY DIFFRACTIONTorsion NCS0.502630553378
ens_3d_2RX-RAY DIFFRACTIONTorsion NCS0.448329328249
ens_4d_2HX-RAY DIFFRACTIONTorsion NCS0.44940940193
ens_5d_2LX-RAY DIFFRACTIONTorsion NCS0.565874067116
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.6-2.630.386730.39761328X-RAY DIFFRACTION45.98
2.63-2.670.4021800.3481502X-RAY DIFFRACTION51.2
2.67-2.710.3365760.35411642X-RAY DIFFRACTION54.8
2.71-2.750.37531050.331868X-RAY DIFFRACTION64.31
2.75-2.790.38431050.31492053X-RAY DIFFRACTION71.06
2.79-2.840.3741450.30282400X-RAY DIFFRACTION81.23
2.84-2.890.32081640.26322710X-RAY DIFFRACTION93.19
2.89-2.940.29851560.25952784X-RAY DIFFRACTION96.74
2.94-30.27361530.2522898X-RAY DIFFRACTION97.73
3-3.060.29131520.25322939X-RAY DIFFRACTION99.01
3.06-3.120.29661450.25572864X-RAY DIFFRACTION98.98
3.12-3.20.30941460.26432928X-RAY DIFFRACTION98.68
3.2-3.280.29321560.26762924X-RAY DIFFRACTION99.19
3.28-3.360.30621690.26022873X-RAY DIFFRACTION98.89
3.36-3.460.27821500.23112944X-RAY DIFFRACTION99.17
3.46-3.580.22211580.20842879X-RAY DIFFRACTION99.12
3.58-3.70.24831550.20332949X-RAY DIFFRACTION99.33
3.7-3.850.2451380.1992908X-RAY DIFFRACTION99.25
3.85-4.030.2251480.19222933X-RAY DIFFRACTION99.58
4.03-4.240.24151510.16732920X-RAY DIFFRACTION99.13
4.24-4.50.17351630.14352930X-RAY DIFFRACTION99.68
4.5-4.850.17811370.14032945X-RAY DIFFRACTION99.55
4.85-5.340.18111340.14962966X-RAY DIFFRACTION99.55
5.34-6.110.22971560.16882952X-RAY DIFFRACTION99.62
6.11-7.690.22661700.18882932X-RAY DIFFRACTION99.65
7.69-51.50.19881490.18172998X-RAY DIFFRACTION99.18
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)
19.12732371782-0.290707657264.266543556545.231854154331.042078535586.66261121736-0.280045474776-1.31125737554-0.34099764380.7192525314560.0535975193011-0.346145053373-0.5715129241080.87746347780.2969170480640.389226013445-0.08237926514280.02937319775510.7354705000110.1322289961540.428096665682-12.956-21.31894.235
21.13027273779-0.729241248814-0.8568171175153.30649880854-1.530475305072.238268194550.520517369929-0.928146855367-0.7036948338280.330113228390.120837343286-0.2420918378880.379179829537-0.519999887366-0.4571165127180.311454128419-0.0979152979093-0.1163273889850.36266075780.1080070386220.317110675471-9.502-19.88187.576
31.96501562868-0.0459118998885-0.5041291097683.89381350326-1.724680441863.323998814870.151707836215-0.184080297671-0.775926619089-0.155012881764-0.137847997801-0.3851690958770.5933167699580.342780745904-0.04219789482980.270505373860.02331195957990.007888318752790.2869976219140.07648671767870.559205116718-10.942-31.24883.033
43.20586955553-0.5207825971430.4678567202514.06954167957-0.2027942766853.647657353810.0754062227419-0.127910220621-0.4218630708860.131044836869-0.08187681569830.271321245655-0.147082201872-0.351578077867-0.04385146510230.254472438811-0.0463852348464-0.04279433112190.1561951297340.06870993090050.408394802762-20.131-24.66777.252
52.68434658107-0.04648922152981.776022139011.39126420796-0.9496155572885.86688245852-0.06422790690250.3443234981280.0470393633057-0.002287498363760.141345440475-0.124428317338-0.4521907098710.0455790629323-0.08796167814780.196491094618-0.02029829136620.04137112907410.207011421975-0.0005559940880920.31565225431-20.278-14.29762.859
62.980287116870.124463807978-0.8971324694752.579017081510.07193659323932.869222552150.520851585026-0.234768918452-0.8087193124650.458883740169-0.283930318166-0.1432529931730.4090382708130.0286542956411-0.2367339776370.272992495928-0.0271009729016-0.06791285681210.3101367326380.1824557588680.524011865624-14.971-27.20984.08
72.241040859051.73804783338-0.1045165111144.40177522419-0.6392684212442.480458781490.158075930063-0.0540406029949-0.3129913361870.0270516506531-0.211100196879-0.772274246263-0.1545272894010.2638337934850.05136103421510.210172715116-0.05142892879730.01472928050390.3224651114280.06786974763060.4074213243265.363-5.39272.491
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144.5622987652-2.292043098753.272533453237.26784931155-1.990247525122.340900637921.06791631721-0.7682879232931.948400219250.3660128018690.1653622401620.258808977961-1.40820406129-1.15044535819-0.7912255572281.605312173260.1024162634680.6125009476420.8063176128290.1336281126471.036520050164.39633.02382.679
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177.941032460862.062316258293.57201286843.91310518242.040310862219.89150903061-0.2452193335140.03862845201940.135040189635-0.190728309556-0.4728791117730.2637192219390.0781286357781-0.8124872425140.1437569526390.242793456229-0.0962012729793-0.002596071359770.2322427443630.0349224538790.277590344416-42.18-21.78246.29
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192.582289573380.08414837209931.100351628933.43370660051.156406841465.197783442010.40155074607-0.1224700881160.174726274605-0.231550425684-0.2829238592910.4364238080570.0896119508467-0.592755998313-0.05828524426480.464122024482-0.06512615548010.05458974649750.392508304047-0.1228243656460.561792360743-58.475-43.98724.442
201.575156679480.700710433099-0.1013808659223.834679125271.449143162694.783945784250.10919935783-0.1382713739940.0954126615601-0.0895884013678-0.1526491645840.2405788793640.04079101261730.002085634771610.04798112674870.402746175561-0.164108486613-0.02180737805030.395301570973-0.0731419042090.495621706389-51.55-43.39824.552
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222.928368195821.043818621531.322965695823.053110929360.4412109496835.77209096758-0.07557553455440.39633562390.221483531471-0.6576967434450.769690023423-0.0319075250899-0.0659126910966-0.687077332385-0.4724954203710.442407419088-0.120474311013-0.08198907121090.256926381311-0.06341356504250.54456997127-40.084-12.5530.168
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245.17687744462-2.71820118863-0.3884424161482.65822091718-0.5137074755977.912092708020.08356198573230.0647607889099-0.513121756396-0.590498988208-0.060723337997-0.298439617509-0.07096528312320.168778562431-0.06853787548220.237858404937-0.05963677975930.009226830540950.2161191231560.01532568994140.297745858019-32.687-19.9537.588
252.368965029070.0891184200453-0.3992605538515.29525648861.919801950673.16931888134-0.116001289873-0.00852636596570.0217184101661-0.8884376785680.127603848685-0.205248602356-0.3608788671920.427484296813-0.06371531820670.508766756182-0.1057909761860.0229807606230.3340327137990.02640470214340.329684887673-27.543-12.44734.343
263.462645057512.131378910221.866721729213.147266757250.1548634935241.49537926931-0.3862692578590.565935763141-0.36737350486-0.538969617810.02453354692280.03455933999621.09357213535-0.1651663599840.3644468823790.525783525669-0.00383057389929-0.006700146638370.232004383175-0.0101086456470.434085665339-33.546-19.22229.245
271.049877868520.2587983315121.179612512240.205784191458-0.3992334054023.00784189552-0.2361284027660.384900290422-0.145957888714-0.7417724195790.4037140259090.385939939265-0.6581500495260.393243570352-0.253648700550.74748981751-0.151184799721-0.2198802701360.353139495181-0.04674191133190.425623479972-41.376-17.60230.963
285.625448239591.44051682491-0.9872070792052.03561728193-0.7502372606174.59907970676-0.0805164258345-0.4607914153870.124500675825-0.447811359513-0.3786793981810.358795942427-0.422856049217-0.5148926569680.4228711812690.568222610854-0.0948183964826-0.165001199750.612118490047-0.2102844201510.707323823586-61.082-34.71419.634
297.247469932721.68151529614-2.000508680841.23861515082-1.075968468111.05442725530.3245663789980.6789798928560.0807637436815-0.801376605594-0.5833646683150.528716842665-1.02154705106-0.8352213659140.1123534738110.8396863922890.250964315834-0.293407418380.755869660795-0.4299752527560.863287497992-67.127-28.94223.741
305.175807511662.101818890690.05805284356112.64616988672-0.08917029335823.98470710745-0.58038626516-0.07074690775210.600839293599-0.657170101769-0.03104338173740.888719491817-0.401618303495-0.7712792526930.5469282501420.733873109679-0.00835036193529-0.2476428952020.595971086455-0.2780609117520.745313290443-62.217-32.37517.481
318.55285648535-1.43874223241-5.64672126545.269613656822.178991999477.1792563261-0.3861591057850.960205840438-0.0778148301016-0.8200333058410.147712334759-0.1446341427320.2324310249230.2524661625730.3025379652330.538582830465-0.01926576227910.003519831404250.6463658228440.04337850731220.312856392346-5.64216.496121.232
323.95682593998-0.55454701498-1.006984364695.213271687561.318025025852.12651234120.1339611843970.2521479551780.407785937276-0.98964467393-0.0883818466674-0.0495969706915-0.197497558099-0.238500582405-0.08906140371350.3142698972220.06018089537210.01878036893270.3954185802770.04648677680580.293916825427-3.77621.325125.556
333.2044936979-1.20315791608-0.6704448130495.24825847842-0.03483650509834.382736472660.3196569501570.1551861651880.616888057601-0.0477133976889-0.119530443752-0.153514878496-0.735060050690.0883288096499-0.2106266511650.286918509844-0.02433899923430.01198550626990.324842631442-0.01370986912980.387309045972-3.18425.471134.516
342.68120139220.153448943689-0.3653437472514.05841362351-0.5156341793724.659760465190.1249079288770.209160904960.290829098283-0.2359031682640.03041396392870.269010208759-0.0418099159445-0.753500788143-0.1131489080980.2361649719070.0537511985880.03226555200550.4035158029070.02587734881080.352974996611-13.20420.287137.828
353.89092282273-0.224644660795-2.884343439031.67092904861-0.4885940510787.73817704929-0.0519320593699-0.290561344964-0.2449209061630.3257018250760.05684792347790.278145071130.43410733958-0.2960342864660.04650509706660.28427469059-0.02069154342250.07167624445480.378696319340.006523057642290.344853042072-14.07610.061152.347
364.47115666043-1.229693826221.316822754623.81203341609-0.1359692563834.76818358725-0.0441087355828-0.015361072390.726861397224-0.02108854611590.1145071567130.14892131878-0.249215075703-0.290522761013-0.07876792523820.247198441018-0.03833992828780.01918352861990.2231193490020.02332390642340.393330979644-7.76322.541131.038
373.66266672645-1.213313163280.1680446949254.518626722430.1206396718063.11619623424-0.0450504870927-0.341339539679-0.1188655674330.1912235170710.158049502493-0.2525057229090.5761695645670.627312006154-0.08979341655880.399902796350.131646805191-0.005561107277750.479649088048-0.0187402436860.23665151014612.614-1.119143.466
382.95261433423-0.4755084425580.8309212873581.38924624324-0.003972065438520.238294766252-0.617425122192-0.041268035326-0.8104516190920.8552619516941.03188951402-1.048919412041.548938231540.440506170641-0.7590905690271.983979149080.5495607322590.006454613254571.21528909348-0.2711295986971.2121622138928.297-29.291130.141
394.91275573716-1.75498630908-0.5017487984784.451918879861.481921569620.629863907374-0.7389528867780.349186679947-1.62254473983-0.3783937918090.543132000769-1.250270651760.210554338077-0.183360390618-0.00115065040121.776459301570.4491406956860.2869158886311.47911604999-0.327312439331.4224474852629.693-29.144128.149
403.4248030852-0.2265406745640.9220474944273.823580988611.159479676784.071857573730.0597121811960.614852635843-0.378908338455-0.54761526064-0.176783199320.07660860352131.038359691010.3494845406070.1271547836970.6331708327160.1175599475770.03276831685810.463057015245-0.02476366893910.2598980425171.601-6.005123.012
411.71288724266-0.4439456619051.638718649480.115616161286-0.4296017578821.526497949060.757139016340.462751343634-1.5664960094-0.0379699957131-0.0876725976672-0.2162131803421.385587586060.424852219498-0.6784601022442.641407472910.817975486866-0.5614878992991.68199747601-0.3592701707111.9057922806325.239-40.401132.145
421.018938032440.4843639586771.827319374220.2871439671151.362754795557.235303640650.960152065183-0.228801827154-0.501006686650.09911728961220.764798477294-0.5218519360131.825476327991.29498528501-0.7521293350674.076607817481.24077689231-0.56193977031.635926603-0.721353818111.5632752225812.63-34.331125.709
433.84494964063-2.458926407230.8978693587894.97495908761-1.326603942490.3421703834661.527026855480.401315511536-1.648280164870.359417751525-0.0800489790010.632575822371.399150178640.053603035913-0.8172732651263.916736952360.490526247617-0.4247571775491.23716764736-0.4402229271121.4721489696613.858-37.853128.116
444.08411392301-1.997540115910.2663234586993.221430333350.7338702357753.679558646160.08727299109510.1170961180670.179989414178-0.177554885637-0.0567061204499-0.0896081171678-0.4032186194770.0689925289746-0.02700895608680.295436394432-0.09019586713570.02504562193630.2498433770510.009626557798850.256517197318-33.20122.841162.811
452.54551531193-0.3630136827940.6483904629813.27395035230.8178551258325.235343546770.117987396747-0.1703557510780.2575029764880.100430309702-0.02840207851340.108328170725-0.238008572146-0.161312652344-0.0691082371210.209634246931-0.0217768923643-0.006010604508120.183420246868-0.02403970921760.385649583552-51.4239.579188.099
462.9155315792-1.32731759693-0.2304895705594.49493021188-1.002435904474.26861698558-0.0416482324161-0.1297943168240.1352883994350.3651969937110.160940965301-0.2713718195850.2701504812790.34787128547-0.137335812310.248539744805-0.0550358464770.01254454218920.263665150096-0.02183296928660.258598046836-29.668.545179.377
472.20647919049-0.716635137789-1.795897729892.771460363751.748021386236.4923103495-0.0274898660739-0.141836207911-0.03471427674330.04263445668150.228244098945-0.1860265409680.07735687369750.746807545639-0.1679930665440.203474784306-0.0439965634916-0.008582555738140.262418927473-0.00914729819840.263689781753-34.49613.199183.541
484.15467721783-1.945571020092.032996452883.02775401818-1.470325690343.126759834740.313776718346-0.0345984668129-0.220980986302-0.207997376984-0.1931498817530.6157666177160.293284128631-0.362227551296-0.1016961552760.295119073008-0.100847260774-0.001526452503870.351325859978-0.04607221462110.391635374827-60.30627.995191.261
496.10199353454-2.092041144340.6944315588493.053674521-1.555979456152.381955309670.0384286066147-0.273801179646-0.2383757881330.01676791786160.1533149364920.535220966623-0.0349377065355-0.51971062324-0.1938009646050.275533118224-0.0735175564078-0.02760169000720.305051298788-0.07891032043330.35845886426-60.12127.116194.454
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN R AND RESID 331:349 )R331 - 349
2X-RAY DIFFRACTION2( CHAIN R AND RESID 350:364 )R350 - 364
3X-RAY DIFFRACTION3( CHAIN R AND RESID 365:421 )R365 - 421
4X-RAY DIFFRACTION4( CHAIN R AND RESID 422:459 )R422 - 459
5X-RAY DIFFRACTION5( CHAIN R AND RESID 460:494 )R460 - 494
6X-RAY DIFFRACTION6( CHAIN R AND RESID 495:527 )R495 - 527
7X-RAY DIFFRACTION7( CHAIN A AND RESID 1:108 )A1 - 108
8X-RAY DIFFRACTION8( CHAIN A AND RESID 109:165 )A109 - 165
9X-RAY DIFFRACTION9( CHAIN A AND RESID 166:222 )A166 - 222
10X-RAY DIFFRACTION10( CHAIN B AND RESID 1:18 )B1 - 18
11X-RAY DIFFRACTION11( CHAIN B AND RESID 19:102 )B19 - 102
12X-RAY DIFFRACTION12( CHAIN B AND RESID 103:128 )B103 - 128
13X-RAY DIFFRACTION13( CHAIN B AND RESID 129:150 )B129 - 150
14X-RAY DIFFRACTION14( CHAIN B AND RESID 151:163 )B151 - 163
15X-RAY DIFFRACTION15( CHAIN B AND RESID 164:211 )B164 - 211
16X-RAY DIFFRACTION16( CHAIN F AND RESID 1:39 )F1 - 39
17X-RAY DIFFRACTION17( CHAIN F AND RESID 40:52 )F40 - 52
18X-RAY DIFFRACTION18( CHAIN F AND RESID 53:121 )F53 - 121
19X-RAY DIFFRACTION19( CHAIN F AND RESID 122:144 )F122 - 144
20X-RAY DIFFRACTION20( CHAIN F AND RESID 145:213 )F145 - 213
21X-RAY DIFFRACTION21( CHAIN F AND RESID 214:226 )F214 - 226
22X-RAY DIFFRACTION22( CHAIN G AND RESID 1:18 )G1 - 18
23X-RAY DIFFRACTION23( CHAIN G AND RESID 19:30 )G19 - 30
24X-RAY DIFFRACTION24( CHAIN G AND RESID 31:49 )G31 - 49
25X-RAY DIFFRACTION25( CHAIN G AND RESID 50:76 )G50 - 76
26X-RAY DIFFRACTION26( CHAIN G AND RESID 77:91 )G77 - 91
27X-RAY DIFFRACTION27( CHAIN G AND RESID 92:114 )G92 - 114
28X-RAY DIFFRACTION28( CHAIN G AND RESID 115:151 )G115 - 151
29X-RAY DIFFRACTION29( CHAIN G AND RESID 152:164 )G152 - 164
30X-RAY DIFFRACTION30( CHAIN G AND RESID 165:214 )G165 - 214
31X-RAY DIFFRACTION31( CHAIN C AND RESID 331:349 )C331 - 349
32X-RAY DIFFRACTION32( CHAIN C AND RESID 350:375 )C350 - 375
33X-RAY DIFFRACTION33( CHAIN C AND RESID 376:421 )C376 - 421
34X-RAY DIFFRACTION34( CHAIN C AND RESID 422:459 )C422 - 459
35X-RAY DIFFRACTION35( CHAIN C AND RESID 460:494 )C460 - 494
36X-RAY DIFFRACTION36( CHAIN C AND RESID 495:527 )C495 - 527
37X-RAY DIFFRACTION37( CHAIN D AND RESID 1:127 )D1 - 127
38X-RAY DIFFRACTION38( CHAIN D AND RESID 128:165 )D128 - 165
39X-RAY DIFFRACTION39( CHAIN D AND RESID 166:222 )D166 - 222
40X-RAY DIFFRACTION40( CHAIN E AND RESID 1:113 )E1 - 113
41X-RAY DIFFRACTION41( CHAIN E AND RESID 114:128 )E114 - 128
42X-RAY DIFFRACTION42( CHAIN E AND RESID 129:150 )E129 - 150
43X-RAY DIFFRACTION43( CHAIN E AND RESID 151:211 )E151 - 211
44X-RAY DIFFRACTION44( CHAIN H AND RESID 1:121 )H1 - 121
45X-RAY DIFFRACTION45( CHAIN H AND RESID 122:226 )H122 - 226
46X-RAY DIFFRACTION46( CHAIN L AND RESID 1:76 )L1 - 76
47X-RAY DIFFRACTION47( CHAIN L AND RESID 77:114 )L77 - 114
48X-RAY DIFFRACTION48( CHAIN L AND RESID 115:164 )L115 - 164
49X-RAY DIFFRACTION49( CHAIN L AND RESID 165:214 )L165 - 214

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