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- PDB-7dmu: Structure of SARS-CoV-2 spike receptor-binding domain complexed w... -

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Basic information

Entry
Database: PDB / ID: 7dmu
TitleStructure of SARS-CoV-2 spike receptor-binding domain complexed with high affinity ACE2 mutant 3N39
Components
  • Angiotensin-converting enzyme 2
  • Spike protein S1
KeywordsVIRAL PROTEIN / SARS-CoV-2 / COVID-19 / ACE2
Function / homology
Function and homology information


positive regulation of amino acid transport / angiotensin-converting enzyme 2 / positive regulation of L-proline import across plasma membrane / Hydrolases; Acting on peptide bonds (peptidases); Metallocarboxypeptidases / angiotensin-mediated drinking behavior / tryptophan transport / regulation of systemic arterial blood pressure by renin-angiotensin / positive regulation of gap junction assembly / regulation of vasoconstriction / regulation of cardiac conduction ...positive regulation of amino acid transport / angiotensin-converting enzyme 2 / positive regulation of L-proline import across plasma membrane / Hydrolases; Acting on peptide bonds (peptidases); Metallocarboxypeptidases / angiotensin-mediated drinking behavior / tryptophan transport / regulation of systemic arterial blood pressure by renin-angiotensin / positive regulation of gap junction assembly / regulation of vasoconstriction / regulation of cardiac conduction / peptidyl-dipeptidase activity / maternal process involved in female pregnancy / angiotensin maturation / metallocarboxypeptidase activity / Metabolism of Angiotensinogen to Angiotensins / Attachment and Entry / carboxypeptidase activity / negative regulation of signaling receptor activity / positive regulation of cardiac muscle contraction / regulation of cytokine production / viral life cycle / blood vessel diameter maintenance / brush border membrane / regulation of transmembrane transporter activity / negative regulation of smooth muscle cell proliferation / negative regulation of ERK1 and ERK2 cascade / cilium / metallopeptidase activity / endocytic vesicle membrane / positive regulation of reactive oxygen species metabolic process / virus receptor activity / regulation of cell population proliferation / regulation of inflammatory response / Maturation of spike protein / viral translation / endopeptidase activity / 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 / Potential therapeutics for SARS / 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 / symbiont entry into host cell / membrane raft / apical plasma membrane / endoplasmic reticulum lumen / 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 / cell surface / extracellular space / zinc ion binding / extracellular exosome / extracellular region / identical protein binding / membrane / plasma membrane
Similarity search - Function
Collectrin-like domain profile. / Collectrin domain / Renal amino acid transporter / Peptidase family M2 domain profile. / Peptidase M2, peptidyl-dipeptidase A / Angiotensin-converting enzyme / Neutral zinc metallopeptidases, zinc-binding region signature. / 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. ...Collectrin-like domain profile. / Collectrin domain / Renal amino acid transporter / Peptidase family M2 domain profile. / Peptidase M2, peptidyl-dipeptidase A / Angiotensin-converting enzyme / Neutral zinc metallopeptidases, zinc-binding region signature. / 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
Spike glycoprotein / Angiotensin-converting enzyme 2
Similarity search - Component
Biological speciesHomo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.2 Å
AuthorsArimori, T. / Takagi, J.
Funding support Japan, 1items
OrganizationGrant numberCountry
Japan Agency for Medical Research and Development (AMED)20am0101075 Japan
CitationJournal: Nat Commun / Year: 2021
Title: Engineered ACE2 receptor therapy overcomes mutational escape of SARS-CoV-2.
Authors: Higuchi, Y. / Suzuki, T. / Arimori, T. / Ikemura, N. / Mihara, E. / Kirita, Y. / Ohgitani, E. / Mazda, O. / Motooka, D. / Nakamura, S. / Sakai, Y. / Itoh, Y. / Sugihara, F. / Matsuura, Y. / ...Authors: Higuchi, Y. / Suzuki, T. / Arimori, T. / Ikemura, N. / Mihara, E. / Kirita, Y. / Ohgitani, E. / Mazda, O. / Motooka, D. / Nakamura, S. / Sakai, Y. / Itoh, Y. / Sugihara, F. / Matsuura, Y. / Matoba, S. / Okamoto, T. / Takagi, J. / Hoshino, A.
History
DepositionDec 7, 2020Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Dec 23, 2020Provider: repository / Type: Initial release
Revision 1.1Mar 10, 2021Group: Structure summary / Category: entity / entity_name_com / Item: _entity.pdbx_description / _entity_name_com.name
Revision 1.2Jun 30, 2021Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.3Nov 29, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Angiotensin-converting enzyme 2
B: Spike protein S1
C: Angiotensin-converting enzyme 2
D: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)196,42720
Polymers189,5134
Non-polymers6,91416
Water362
1
A: Angiotensin-converting enzyme 2
B: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)98,39610
Polymers94,7562
Non-polymers3,6408
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5240 Å2
ΔGint-20 kcal/mol
Surface area36520 Å2
MethodPISA
2
C: Angiotensin-converting enzyme 2
D: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)98,03110
Polymers94,7562
Non-polymers3,2748
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5100 Å2
ΔGint-22 kcal/mol
Surface area36000 Å2
MethodPISA
Unit cell
Length a, b, c (Å)227.800, 227.800, 147.030
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number78
Space group name H-MP43
Space group name HallP4cw
Symmetry operation#1: x,y,z
#2: -y,x,z+3/4
#3: y,-x,z+1/4
#4: -x,-y,z+1/2

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Components

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Protein , 2 types, 4 molecules ACBD

#1: Protein Angiotensin-converting enzyme 2 / Angiotensin-converting enzyme homolog / ACEH / Angiotensin-converting enzyme-related ...Angiotensin-converting enzyme homolog / ACEH / Angiotensin-converting enzyme-related carboxypeptidase / ACE-related carboxypeptidase / Metalloprotease MPROT15


Mass: 70354.938 Da / Num. of mol.: 2 / Mutation: A25V,K26E,K31N,E35K,N64I,L79F,N90H
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ACE2, UNQ868/PRO1885 / Production host: Homo sapiens (human)
References: UniProt: Q9BYF1, angiotensin-converting enzyme 2, Hydrolases; Acting on peptide bonds (peptidases); Metallocarboxypeptidases
#2: Protein Spike protein S1 / S glycoprotein / E2 / Peplomer protein / Spike glycoprotein


Mass: 24401.455 Da / Num. of mol.: 2 / Fragment: receptor-binding domain
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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Sugars , 5 types, 12 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.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpa1-6DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-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_c6-d1_d3-e1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(6+1)][a-D-Manp]{[(3+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 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.: 3
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
#6: Polysaccharide beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-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.: 3
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 3 types, 6 molecules

#8: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#9: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO4
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2 / 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

Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 1.6 M ammonium sulfate, 0.25 M lithium sulfate, and 0.05 M CAPS pH 10.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SPring-8 / Beamline: BL44XU / Wavelength: 0.9 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Nov 11, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9 Å / Relative weight: 1
ReflectionResolution: 3.2→48.13 Å / Num. obs: 123844 / % possible obs: 99.9 % / Redundancy: 32.5 % / Biso Wilson estimate: 130.87 Å2 / CC1/2: 0.999 / Net I/σ(I): 9.38
Reflection shellResolution: 3.2→3.28 Å / Mean I/σ(I) obs: 0.56 / Num. unique obs: 9153 / CC1/2: 0.293

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Processing

Software
NameVersionClassification
PHENIX1.14_3260refinement
XDSdata reduction
XDSdata scaling
PHASERv.2.8.1phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6m0j

6m0j


Resolution: 3.2→47.91 Å / SU ML: 0.5269 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 24.5872 / Stereochemistry target values: CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1979 6149 4.99 %
Rwork0.1788 117056 -
obs0.1797 123205 99.43 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 135.47 Å2
Refinement stepCycle: LAST / Resolution: 3.2→47.91 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12867 0 437 2 13306
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.007413714
X-RAY DIFFRACTIONf_angle_d0.960118711
X-RAY DIFFRACTIONf_chiral_restr0.05772049
X-RAY DIFFRACTIONf_plane_restr0.00582368
X-RAY DIFFRACTIONf_dihedral_angle_d9.69548007
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.2-3.240.40361820.40613579X-RAY DIFFRACTION90.15
3.24-3.270.42111940.39863738X-RAY DIFFRACTION96.42
3.27-3.310.40062030.38353870X-RAY DIFFRACTION99.2
3.31-3.360.37752040.37253930X-RAY DIFFRACTION99.42
3.36-3.40.3322040.36643880X-RAY DIFFRACTION99.66
3.4-3.450.3872040.35183875X-RAY DIFFRACTION99.8
3.45-3.50.35032050.34073887X-RAY DIFFRACTION99.88
3.5-3.550.34512060.3243914X-RAY DIFFRACTION99.93
3.55-3.60.33592060.30033917X-RAY DIFFRACTION99.93
3.6-3.660.30532060.27283903X-RAY DIFFRACTION99.93
3.66-3.730.30212040.25893891X-RAY DIFFRACTION99.95
3.73-3.790.27792060.23473912X-RAY DIFFRACTION99.93
3.79-3.870.24062070.21973921X-RAY DIFFRACTION99.95
3.87-3.950.22012040.2023882X-RAY DIFFRACTION99.93
3.95-4.030.2392060.19493914X-RAY DIFFRACTION100
4.03-4.130.22732060.18813914X-RAY DIFFRACTION100
4.13-4.230.19182080.17883951X-RAY DIFFRACTION99.98
4.23-4.340.16922020.14653847X-RAY DIFFRACTION100
4.34-4.470.1442090.13763964X-RAY DIFFRACTION100
4.47-4.610.18312060.1383908X-RAY DIFFRACTION99.98
4.61-4.780.16642060.14153918X-RAY DIFFRACTION100
4.78-4.970.16112060.14163925X-RAY DIFFRACTION100
4.97-5.20.16172080.14023947X-RAY DIFFRACTION100
5.2-5.470.15242060.14773907X-RAY DIFFRACTION100
5.47-5.810.17232070.15873945X-RAY DIFFRACTION100
5.81-6.260.20922060.17653903X-RAY DIFFRACTION100
6.26-6.890.19052090.16083983X-RAY DIFFRACTION100
6.89-7.880.17772080.15373942X-RAY DIFFRACTION100
7.88-9.910.14132100.12373982X-RAY DIFFRACTION100
9.91-47.910.16062110.1614007X-RAY DIFFRACTION99.08
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)
14.05356782588-2.26692541579-1.794925495353.789832546612.841177655434.64390495212-0.004763718702950.31798915588-0.03232674961520.03541948122740.1496942347820.04197075633250.05816641270990.23356453875-0.1446475990081.211434297960.00374082841929-0.008960600225731.09765102772-0.01267942161221.1743529778213.3500167302-35.124726835629.7661930402
24.99416840954-1.68142543553-3.960186179523.326644885060.576964836339.839144494130.189746009856-0.2415327782940.7908505756320.1484163485990.155993747786-0.154132666661-0.558775020928-0.28030414605-0.396292544410.904930302595-0.0763864476122-0.1513221533350.9086921041120.03556674640731.14866188464-9.16687648985-21.527562633346.6076361366
32.631850039-0.983063745649-2.244194437213.264862991062.679220033185.33339722389-0.06056712186410.332471928715-0.82117360769-0.32571491176-0.2349590713440.3095288412840.362697703997-0.3217865390090.2944496634181.21769694752-0.0918585682025-0.1539741971481.06454556663-0.1100967098331.26879386789-9.39723766685-47.08350246543.944272217
42.53648132428-0.31082428795-0.6641749829571.417839862150.03581999697841.092603355140.0271032113169-0.238635811145-0.3104284016240.05275167061410.01361163709520.06449846644520.2044747650710.100774696606-0.05530350287761.09846220095-0.00872014668596-0.06460538202980.9499176041870.03150551479251.08339116192-0.24641305522-38.400599563555.337654114
55.79109716173-0.831003002611-2.33224337441.48195600934-0.1991038481922.67295055187-0.160184840204-0.187890742349-1.14567114648-0.01748579025070.02516696173620.3500106101380.588564089003-0.2415223560620.1448908809381.25172678975-0.059784832459-0.1118714464670.915272555093-0.02842039091381.2528809955-10.599011466-49.152978100554.0972238565
65.02013582756-0.2181403201053.27486492052.41625200128-0.2908217340458.74479187433-0.213006677730.2613280970160.8726348507540.1325294044250.383802344035-1.24684733071-1.6841919583-0.2898545165990.0793970166911.307400564060.1629063274010.05513767283551.049465017610.004479020072891.54011359853.064070133-33.422130505141.4898327537
73.595251679852.134138715323.629589371572.401124680092.166237551073.669510862461.22460438894-2.499421043452.007392365061.13530187363-0.908152868347-0.619767698525-0.412822937711-0.2961592512180.4235391188631.39196436654-0.105340436401-0.1408355043151.6954702445-0.3507078703521.5984565554857.5202815316-37.708338169653.1989194902
82.9707430104-3.999643602290.4565920678946.47120135155-2.288785817532.62039718679-1.54880353289-1.08546073724-1.202032890170.6055313952990.9996174914530.5586738200980.0474275624406-0.1350543287550.5786972905631.291526857750.025433043452-0.06032262793411.596860597670.04650202934941.5228598211954.0160905963-45.514607873252.3918388816
95.6823807999-1.910176277442.130087509373.46098873889-0.3721909870474.609967706040.0115547490537-0.0901124444256-0.717091003025-0.3737586939650.4745301116190.098139079670.381259989790.188104527281-0.4687806454490.9569854319410.0662811551628-0.0190360182250.88392244858-0.1103116356661.1944792867140.6497789105-41.279289367638.7921153514
108.31216094649-1.774293099654.804078532592.4379233334-2.91346432724.638371070090.8100558810820.651053883733-1.47882650252-1.01375307197-0.454614900370.3563462387150.541682180191-0.0250972777869-0.4028531409131.433553908690.263772223585-0.06974065017991.18591306801-0.4078837563391.615175871939.970976444-45.370728050622.7815804428
114.00534913626-0.3241879056020.4414886114551.653867732960.4016875378852.53982199098-0.139421030240.157499477840.418393117235-0.325068449219-0.0262355916061-0.1782846064860.212272736387-0.1652356468140.158290866911.337157830450.08970399840110.002220379062960.973055994235-0.08400288654341.2511885012641.6459483568-39.17319373135.8902132891
124.84762689492-3.11563312612.464831423793.90740668352-5.650553616429.372632633530.6537468220190.4278232942470.304750141422-0.573365061686-0.4217432936360.5451997060050.0971234745356-0.286046951703-0.1373598442291.056677123330.209002563282-0.02161429219820.933303853207-0.03760784680211.18290222724101.270463018-71.755558315229.0212471362
133.32163057038-1.069773110321.086739710731.72770209125-0.06913727923222.484207123820.2236182012260.296326104467-0.20977381654-0.315348106276-0.04712243460660.2282769366120.1301869374530.196791360512-0.2101304026691.08509478392-0.01406355868060.09441637754870.98189572099-0.02934701766281.14225102913118.424894276-86.251409292334.3081705962
142.20700091588-0.2769863283551.429763652781.77846059036-1.357773375283.79092926233-0.1382077885960.05536318287920.573593720339-0.0495559211608-0.137419719408-0.43189675243-0.3988208319310.112180959050.2835872036851.05172204453-0.09635660623180.02674501854720.937193298367-0.02256370636151.30584771138133.236955688-75.357924108248.8048416293
152.492635436160.7344452278790.6928327994982.199524527040.7025148692063.045500064290.14991960007-0.51521684198-0.01260922212150.1525021596910.1695271497150.387807236838-0.123494842045-0.150065472196-0.2078992641681.103311730090.07367582496640.08677786815861.26838391102-0.03952795463941.15580224354107.594202689-80.470784988756.1816714015
163.02382854569-0.4614338250780.3716054180451.7954806281-0.3759829694681.769568594190.208860004589-0.2845118735790.276417619124-0.03076231549450.07930730547670.162056737274-0.09392927927930.0575091368833-0.1994757060511.133136582170.03701912425640.08118956862861.03186585876-0.03558922324081.29142931197113.660234483-72.221998320754.2917327052
172.924810967610.1531515795570.8485763193350.817990753702-0.6732904098942.77822151082-0.04796258758490.25130322406-0.0716315267315-0.0197219959147-0.221793757651-0.2975342269860.07090500178710.1355622525270.3125717438451.00405569927-0.1112088297950.02516119070810.999776974547-0.02701456288131.20252709205133.885874395-81.806743028143.5461834291
183.38264526859-0.9654647361820.6708449258621.07131381037-0.04376008422892.26081422354-0.179233674959-0.1731227703860.6430430901920.04972442287970.0988615401934-0.230765791335-0.6049180115910.1172167121410.0384884634541.29292758118-0.0220554978273-0.03018501786590.871871012261-0.01083287253531.28288671796127.52781423-64.99012130352.841480954
192.676798830881.687203386361.002075941671.39394311515-1.012124764738.13574797475-0.1695155217550.7490842557320.6987046520420.03943155102220.5066287154890.52839861481.22641930222-0.5113952876-0.3936234828771.212152689630.223059969406-0.1065690256241.118605545-0.0251130192891.4956185126969.1793980243-70.584159085538.1992598474
201.778937581362.55433627564-0.5499460962699.303350925663.693774950288.219569964360.706072493925-2.75135391196-1.947007550121.83112483349-0.8053160145690.5103631228281.14803403757-0.4442383892790.1636546480631.83935879435-0.04232992117310.4236033011511.823911452080.348197163281.2787233487165.0554619802-65.372622765650.4699935321
215.79482623899-4.20042892644-3.714394210527.211399761913.675495083874.35960599221-0.0379256182469-0.294708265611.370359620370.3023819665370.1756249939040.0210954660011-0.1726072073050.0880898202619-0.01643576076591.123589382190.13515562789-0.06655110320891.20041720313-0.01559308966141.5767829607774.2788431413-61.292562021444.8098033159
223.16538296174-1.70594266264-0.1777070118561.391831673741.166544045344.32100615570.0301207960601-0.02759168209630.333585592133-0.1845195751010.1027151899530.260541362029-0.218995442152-0.0299925848061-0.09949518096761.116021167120.01819524191340.03410280772371.06935775367-0.01451234212721.5095716484282.2522552181-64.58862303833.6924046552
234.599401976374.0858329882-0.865769597566.71087600069-4.669551985455.052819479850.9030275990770.3385465615551.30969519665-2.24613649317-1.06508169809-0.358883378289-0.1916058149620.27252254743-0.3530488113961.528316132830.1349597705380.3281360555641.274161460320.2628677872251.6896950573790.6232572891-63.425862513713.0698983126
248.977038800043.31704650359-6.527475384732.11480568068-2.368337120599.31158612961-0.166234255481.51642567236-0.254671704108-1.07170602180.385702257441-0.1025981516570.4353697191950.339552332997-0.2894973136641.33260704854-0.0989031952458-0.02934318501761.440080367520.02122770757691.4763865571792.2211850344-69.095971731816.6384837948
256.51696067826-1.66483269363-2.640317382174.109920776583.945753232275.14201266416-0.09183879245610.142907464814-0.279515793169-0.256177288936-0.16913694438-0.36811444465-0.07107932472020.5363896769650.2711084274951.042038362870.06774139598470.08576955887950.8725833586440.07117678541571.1749333611183.7836109505-70.455916725440.8381481294
266.72994730712-0.887419038365-0.4963971033623.025460237294.978630054518.550319669390.144636558868-0.390776197121-1.30931997426-0.1752238552020.638922426564-0.3006945063511.269210478020.562436910101-0.4418704331261.256832786730.179913880896-0.03710625319271.11828770333-0.07597895603641.7154636562156.9771406053-55.958701551641.8469651086
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 19 through 129 )
2X-RAY DIFFRACTION2chain 'A' and (resid 130 through 194 )
3X-RAY DIFFRACTION3chain 'A' and (resid 195 through 251 )
4X-RAY DIFFRACTION4chain 'A' and (resid 252 through 558 )
5X-RAY DIFFRACTION5chain 'A' and (resid 559 through 615 )
6X-RAY DIFFRACTION6chain 'B' and (resid 332 through 358 )
7X-RAY DIFFRACTION7chain 'B' and (resid 359 through 371 )
8X-RAY DIFFRACTION8chain 'B' and (resid 372 through 393 )
9X-RAY DIFFRACTION9chain 'B' and (resid 394 through 459 )
10X-RAY DIFFRACTION10chain 'B' and (resid 460 through 479 )
11X-RAY DIFFRACTION11chain 'B' and (resid 480 through 527 )
12X-RAY DIFFRACTION12chain 'C' and (resid 18 through 52 )
13X-RAY DIFFRACTION13chain 'C' and (resid 53 through 193 )
14X-RAY DIFFRACTION14chain 'C' and (resid 194 through 293 )
15X-RAY DIFFRACTION15chain 'C' and (resid 294 through 352 )
16X-RAY DIFFRACTION16chain 'C' and (resid 353 through 431 )
17X-RAY DIFFRACTION17chain 'C' and (resid 432 through 512 )
18X-RAY DIFFRACTION18chain 'C' and (resid 513 through 615 )
19X-RAY DIFFRACTION19chain 'D' and (resid 333 through 358 )
20X-RAY DIFFRACTION20chain 'D' and (resid 359 through 371 )
21X-RAY DIFFRACTION21chain 'D' and (resid 372 through 409 )
22X-RAY DIFFRACTION22chain 'D' and (resid 410 through 469 )
23X-RAY DIFFRACTION23chain 'D' and (resid 470 through 479 )
24X-RAY DIFFRACTION24chain 'D' and (resid 480 through 494 )
25X-RAY DIFFRACTION25chain 'D' and (resid 495 through 516 )
26X-RAY DIFFRACTION26chain 'D' and (resid 517 through 527 )

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