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- PDB-6pxh: Crystal Structure of MERS-CoV S1-NTD bound with G2 Fab -

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Basic information

Entry
Database: PDB / ID: 6pxh
TitleCrystal Structure of MERS-CoV S1-NTD bound with G2 Fab
Components
  • G2 heavy chain
  • G2 light chain
  • MERS-CoV S1-NTD
KeywordsIMMUNE SYSTEM/Viral protein / immune system / antibody / fusion glycoprotein / IMMUNE SYSTEM-Viral protein complex
Function / homology
Function and homology information


: / endocytosis involved in viral entry into host cell / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / membrane fusion / positive regulation of viral entry into host cell / receptor-mediated virion attachment to host cell / membrane => GO:0016020 / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope ...: / endocytosis involved in viral entry into host cell / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / membrane fusion / positive regulation of viral entry into host cell / receptor-mediated virion attachment to host cell / membrane => GO:0016020 / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / host cell plasma membrane / virion membrane / membrane
Similarity search - Function
: / Spike (S) protein S1 subunit, receptor-binding domain, MERS-CoV / Spike (S) protein S1 subunit, N-terminal domain, MERS-CoV-like / Spike glycoprotein S2, coronavirus, C-terminal / Coronavirus spike glycoprotein S2, intravirion / 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 (S) protein S1 subunit, receptor-binding domain, MERS-CoV / Spike (S) protein S1 subunit, N-terminal domain, MERS-CoV-like / Spike glycoprotein S2, coronavirus, C-terminal / Coronavirus spike glycoprotein S2, intravirion / 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 / Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
DIHYDROFOLIC ACID / Spike glycoprotein / Spike glycoprotein
Similarity search - Component
Biological speciesMiddle East respiratory syndrome-related coronavirus
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å
AuthorsWang, N. / McLellan, J.S.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Human Genome Research Institute (NIH/NHGRI)R01AI127521 United States
CitationJournal: Cell Rep / Year: 2019
Title: Structural Definition of a Neutralization-Sensitive Epitope on the MERS-CoV S1-NTD.
Authors: Nianshuang Wang / Osnat Rosen / Lingshu Wang / Hannah L Turner / Laura J Stevens / Kizzmekia S Corbett / Charles A Bowman / Jesper Pallesen / Wei Shi / Yi Zhang / Kwanyee Leung / Robert N ...Authors: Nianshuang Wang / Osnat Rosen / Lingshu Wang / Hannah L Turner / Laura J Stevens / Kizzmekia S Corbett / Charles A Bowman / Jesper Pallesen / Wei Shi / Yi Zhang / Kwanyee Leung / Robert N Kirchdoerfer / Michelle M Becker / Mark R Denison / James D Chappell / Andrew B Ward / Barney S Graham / Jason S McLellan /
Abstract: Middle East respiratory syndrome coronavirus (MERS-CoV) emerged into the human population in 2012 and has caused substantial morbidity and mortality. Potently neutralizing antibodies targeting the ...Middle East respiratory syndrome coronavirus (MERS-CoV) emerged into the human population in 2012 and has caused substantial morbidity and mortality. Potently neutralizing antibodies targeting the receptor-binding domain (RBD) on MERS-CoV spike (S) protein have been characterized, but much less is known about antibodies targeting non-RBD epitopes. Here, we report the structural and functional characterization of G2, a neutralizing antibody targeting the MERS-CoV S1 N-terminal domain (S1-NTD). Structures of G2 alone and in complex with the MERS-CoV S1-NTD define a site of vulnerability comprising two loops, each of which contain a residue mutated in G2-escape variants. Cell-surface binding studies and in vitro competition experiments demonstrate that G2 strongly disrupts the attachment of MERS-CoV S to its receptor, dipeptidyl peptidase-4 (DPP4), with the inhibition requiring the native trimeric S conformation. These results advance our understanding of antibody-mediated neutralization of coronaviruses and should facilitate the development of immunotherapeutics and vaccines against MERS-CoV.
History
DepositionJul 26, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 25, 2019Provider: repository / Type: Initial release
Revision 1.1Oct 23, 2019Group: Data collection / 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 1.2Dec 18, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: MERS-CoV S1-NTD
B: MERS-CoV S1-NTD
C: G2 heavy chain
D: G2 light chain
H: G2 heavy chain
L: G2 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)182,34233
Polymers173,0376
Non-polymers9,30527
Water12,340685
1
A: MERS-CoV S1-NTD
C: G2 heavy chain
D: G2 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)91,98618
Polymers86,5183
Non-polymers5,46815
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: MERS-CoV S1-NTD
H: G2 heavy chain
L: G2 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)90,35615
Polymers86,5183
Non-polymers3,83712
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)85.989, 63.860, 186.778
Angle α, β, γ (deg.)90.000, 90.750, 90.000
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein MERS-CoV S1-NTD


Mass: 38381.977 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Middle East respiratory syndrome-related coronavirus
Production host: Homo sapiens (human) / References: UniProt: V9TWK2, UniProt: K9N5Q8*PLUS

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Antibody , 2 types, 4 molecules CHDL

#2: Antibody G2 heavy chain


Mass: 24275.059 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Homo sapiens (human)
#3: Antibody G2 light chain


Mass: 23861.293 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Homo sapiens (human)

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Sugars , 5 types, 15 molecules

#4: 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.: 4
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}}LINUCSPDB-CARE
#5: 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-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
#6: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-[alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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: 1397.245 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-3[DManpa1-3[DManpa1-6]DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,8,7/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-f1_d2-e1_f3-g1_f6-h1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#7: 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
DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam 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
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#8: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 5
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, 697 molecules

#9: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 10 / Source method: isolated from a natural source / Formula: SO4
#10: Chemical ChemComp-DHF / DIHYDROFOLIC ACID / Dihydrofolic acid


Mass: 443.413 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C19H21N7O6
#11: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 685 / Source method: isolated from a natural source / Formula: H2O

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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: 2.96 Å3/Da / Density % sol: 58.49 %
Crystal growTemperature: 293 K / Method: vapor diffusion
Details: 0.1 M imidazole pH 6.5, 0.2 M Li2SO4, 19% polyethylene glycol (PEG) 3350, 6% 2-methyl-2,4-pentanediol (MPD)

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9792 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Feb 22, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9792 Å / Relative weight: 1
ReflectionResolution: 2.3→52.713 Å / Num. obs: 88863 / % possible obs: 98.2 % / Redundancy: 3.6 % / Biso Wilson estimate: 35.58 Å2 / CC1/2: 0.993 / Rmerge(I) obs: 0.113 / Rpim(I) all: 0.067 / Rrim(I) all: 0.132 / Net I/σ(I): 7
Reflection shellResolution: 2.3→2.34 Å / Redundancy: 3.5 % / Rmerge(I) obs: 0.827 / Num. measured all: 15738 / Num. unique obs: 4484 / CC1/2: 0.591 / Rpim(I) all: 0.501 / Rrim(I) all: 0.971 / Net I/σ(I) obs: 1.9 / % possible all: 98

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Processing

Software
NameVersionClassification
PHENIX1.13_2998refinement
Aimless0.6.1data scaling
PDB_EXTRACT3.24data extraction
MOSFLMdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.3→52.71 Å / SU ML: 0.24 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 21.49
RfactorNum. reflection% reflection
Rfree0.2125 4349 4.9 %
Rwork0.1795 --
obs0.1811 88771 97.94 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 129.69 Å2 / Biso mean: 44.0596 Å2 / Biso min: 15.43 Å2
Refinement stepCycle: final / Resolution: 2.3→52.71 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11878 0 607 685 13170
Biso mean--68.52 44.79 -
Num. residues----1538
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
2.3-2.32610.24611380.2332281598
2.3261-2.35350.30331380.2363273797
2.3535-2.38220.27011230.2396280696
2.3822-2.41240.30461780.2335260094
2.4124-2.44410.25871530.2299279298
2.4441-2.47760.27291480.2237280999
2.4776-2.5130.25951240.227283899
2.513-2.55050.27391630.2308284698
2.5505-2.59030.27221200.2209277398
2.5903-2.63280.28511410.2188282399
2.6328-2.67820.27961500.2156284999
2.6782-2.72690.28111340.2121276599
2.7269-2.77940.25231300.2068290799
2.7794-2.83610.23881610.2042272598
2.8361-2.89770.25651550.1924281596
2.8977-2.96510.2331140.1994273095
2.9651-3.03930.23641270.2023284699
3.0393-3.12150.22551700.1925275899
3.1215-3.21330.22481540.1895287999
3.2133-3.3170.2171440.1894280599
3.317-3.43550.19671490.175285899
3.4355-3.57310.22271380.1605285198
3.5731-3.73560.17081160.1516283297
3.7356-3.93250.19861610.1537273196
3.9325-4.17880.17271750.1487282899
4.1788-4.50130.1471610.1307286199
4.5013-4.9540.15041500.1298286799
4.954-5.67010.18431750.1522280097
5.6701-7.14090.20251290.1842291998
7.1409-52.7130.23411300.2007295797
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)
11.5782-0.4564-0.521.42421.34232.33930.0480.0379-0.058-0.1046-0.01920.00940.03110.02720.01570.2240.0101-0.02640.18510.03990.200784.509-18.32235.021
22.21630.20380.83172.62092.7735.51170.0386-0.23850.46940.03920.1971-0.205-0.31390.4734-0.14320.2497-0.05260.05080.3401-0.13410.347284.3780.41253.702
32.46380.9527-0.5422.44770.32013.54640.0116-0.0027-0.1583-0.10990.1190.0670.2072-0.1069-0.09470.14280.0598-0.03430.1666-0.02440.198780.103-20.46236.955
43.02010.8556-1.30922.09-0.63984.09410.0088-0.30780.0335-0.0321-0.0233-0.26060.04490.3889-0.07550.22420.04230.00460.1962-0.06060.200686.242-16.1738.534
51.5631-0.2792-0.24271.27080.97523.27690.0884-0.0082-0.0242-0.1720.0782-0.0839-0.17380.0741-0.15330.23030.01990.01340.2422-0.05920.249493.001-18.20428.984
63.5872-0.31380.21641.98071.27863.743-0.1016-0.2468-0.45470.13210.1734-0.21860.5688-0.1424-0.23380.32460.0657-0.03440.338-0.07610.363497.197-25.30335.064
72.6290.1243-1.09870.90.52892.77080.0477-0.3973-0.07670.24740.0681-0.288-0.13710.4272-0.25050.2890.008-0.01170.3843-0.09220.271695.105-13.43345.647
82.39140.0401-0.30141.25540.78842.82620.1095-0.2913-0.01360.06310.1406-0.1738-0.01150.3972-0.18610.18940.0136-0.0120.233-0.04880.206890.343-13.35843.728
91.6887-0.03390.12971.70561.13531.95570.1476-0.43120.4940.03020.0312-0.3091-0.2243-0.023-0.10370.2091-0.00310.04160.3509-0.11730.304582.007-0.42650.163
108.2791-4.7494.39165.7853-3.26346.5534-0.0943-0.51150.92560.57950.1393-0.1572-0.8488-0.0015-0.01820.4251-0.04930.16450.4286-0.17450.451978.0165.14659.633
110.4009-0.4897-0.69191.94481.75053.5596-0.02940.1407-0.0052-0.1387-0.11680.1441-0.2044-0.2390.15190.2399-0.0160.01380.4910.03830.2953107.02220.09592.117
121.47730.8623-0.46824.73054.40235.8038-0.07920.0649-0.271-0.13560.2492-0.27950.21530.0242-0.26770.340.0148-0.09150.5666-0.06720.3827109.7081.63673.353
131.4636-0.52550.39352.06030.24053.1505-0.03440.22030.1432-0.05360.02820.1067-0.3356-0.1591-0.00010.2164-0.0032-0.02050.4833-0.01840.2818105.19521.43489.104
141.82870.9095-2.45711.7545-0.18246.54980.07440.25670.13870.13190.17490.0260.2125-0.0105-0.23650.21130.002-0.06360.4747-0.05890.3207112.39714.10499.231
151.1014-0.45620.27961.18611.11612.58480.0170.16080.08840.12360.2004-0.12530.00950.1959-0.23220.2062-0.005-0.02630.4805-0.02460.2493113.84821.674100.889
160.76140.3567-0.32934.0513-1.23293.4067-0.29840.24480.2745-0.13810.2579-0.3134-0.13340.18970.12630.3032-0.0583-0.05490.5654-0.03080.3744120.22525.03195.959
171.5165-1.55970.86182.4702-0.97942.9093-0.0210.21590.0173-0.35160.1188-0.2564-0.05520.5855-0.01260.26980.00260.03630.6557-0.13850.3769119.37513.56684.821
183.335-0.46531.85399.4934-5.99269.67270.19890.7474-0.2892-0.3076-0.0286-0.37530.2310.98340.01570.32820.0327-0.01020.6676-0.16450.4289118.4748.92477.228
190.88110.9607-0.06921.45830.9522.73340.0440.1724-0.31730.11620.114-0.150.48030.4058-0.17140.30090.1147-0.0890.5637-0.09050.289114.9958.45490.82
201.2227-0.38961.0257.08112.2553.6914-0.01780.23680.31080.2137-0.2442-0.1963-0.18550.1380.24060.3129-0.0128-0.0690.5918-0.01310.3878105.91324.83585.489
215.69273.31461.35597.08670.93922.6116-0.19520.9914-0.4669-0.61950.3968-0.53290.18450.0529-0.10030.3994-0.012-0.03240.6638-0.18690.3769107.9680.03668.173
228.7640.45720.37988.53732.09774.91530.19360.1239-0.341-0.04630.1238-0.7769-0.01261.0839-0.20090.4583-0.0632-0.06340.8198-0.18190.4801100.05-7.74960.93
237.46972.03212.2171.85070.7882.5099-0.46570.31080.6022-0.60160.3518-0.0311-0.30530.29090.01310.3181-0.02050.01890.344-0.11350.3794107.736-25.416-4.646
244.0346-1.2372-0.92683.4363-0.12783.3354-0.1036-0.08430.1268-0.00770.249-0.2615-0.17780.1809-0.12440.1764-0.0361-0.01770.1753-0.05720.1956100.925-26.4435.842
253.0205-2.4065.14614.5464-4.213310.0102-0.2406-0.23120.27140.07420.2133-0.3278-0.97750.35050.13780.3386-0.06890.05490.3561-0.06830.3685105.049-20.5155.986
261.3498-1.2171-1.64680.87261.17493.00540.0683-0.29470.1786-0.04230.1446-0.0988-0.11550.4512-0.15410.2368-0.0161-0.04260.228-0.05720.2397112.159-35.335-6.927
271.31050.9548-0.1784.2942.55213.81410.012-0.01960.07590.06240.01810.0887-0.1120.03120.00620.2140.0482-0.04060.1973-0.02170.2943113.872-43.123-19.925
283.04681.94031.62653.92764.45765.32510.0790.2539-0.0806-0.4238-0.1258-0.4481-0.17840.1395-0.03520.40790.04330.00250.29080.07280.2565118.861-42.26-29.76
294.2428-0.5188-0.21576.09721.03864.2822-0.1934-0.3152-0.12940.94590.1909-0.13210.19180.0350.02460.2990.0544-0.02430.28220.01830.252399.269-46.33911.671
302.87051.14280.24986.22562.54752.4396-0.0943-0.0394-0.22740.3204-0.00650.14580.2926-0.1190.07450.23280.02870.01540.19230.01650.200596.042-46.0229.521
313.05070.2967-2.52091.2575-0.2562.6118-0.2177-0.2439-0.24750.0642-0.0576-0.08620.2770.30190.26660.24520.0792-0.02160.27260.02030.2443118.75-55.119-12.198
328.34633.9524-5.02096.7647-2.22675.5981-0.4405-0.1272-0.8424-0.5935-0.1125-0.86740.70160.55270.53840.31580.13630.01310.38770.0650.4318128.945-57.897-18.624
339.6787-1.17823.12781.1712-0.13484.2042-0.16220.1397-0.17320.1930.2778-0.09550.10020.0951-0.13580.30180.01930.02490.20340.02550.2352112.02124.386133.129
345.80482.40612.06315.73111.74766.17360.0680.4825-0.24530.11660.1312-0.61530.23720.5413-0.21080.23410.04610.00160.2755-0.00070.2199119.84926.228123.114
354.3882-0.32545.95642.35121.02058.99310.19790.5532-0.48580.11230.1455-0.05640.7030.698-0.41220.4540.05060.02560.3088-0.00010.3077118.37419.836130.146
361.5204-0.26220.80190.6534-0.07613.58270.02770.0714-0.190.05840.2260.1087-0.26160.0013-0.09250.2408-0.02930.02530.24320.04580.2842113.11532.176126.426
370.93850.82371.23740.94110.50929.548-0.01120.0447-0.12080.2143-0.0163-0.07420.3520.6413-0.16710.26160.0664-0.05440.3247-0.01560.3616126.49325.461145.792
381.9080.45540.84750.4704-0.51683.7508-0.05860.31160.76040.633-0.0778-0.3175-1.42910.01970.12140.7729-0.0804-0.03680.4464-0.08770.6398121.06550.049163.464
391.2138-0.3639-0.49036.60012.66772.97450.07150.11320.463-0.2474-0.0217-0.0873-0.7741-0.1225-0.06810.46630.0123-0.01850.21110.02580.3494118.25141.661151.731
403.2685-0.8382-1.13796.2722.17885.33980.1507-0.08280.29030.2463-0.10960.1346-0.5119-0.0629-0.08210.37740.0075-0.05050.1698-0.0040.2899118.00941.01157.771
414.11390.68281.01698.11880.42854.7684-0.04410.38980.44-0.0660.2553-0.5192-0.86980.1855-0.1390.5209-0.13780.11060.40790.08290.5209123.58950.591120.468
424.34380.29351.49378.5164-0.34864.98960.09990.33270.38430.25490.21270.1206-0.7224-0.2101-0.28370.27350.01120.08170.33410.09280.3544113.5943.544121.397
433.19060.30441.18688.73530.50053.6377-0.07680.31920.4091-0.14020.23080.1402-0.84290.1564-0.21860.379-0.06630.09140.31080.08430.3594118.13445.914120.172
440.64110.0970.48861.8109-0.78653.88840.12330.04290.18280.10490.1079-0.3829-0.94670.6912-0.17620.6103-0.15070.05510.3604-0.08170.5864128.46251.343150.153
452.5567-0.15090.77364.2851-1.11865.83210.2153-0.38770.14490.37390.1635-0.4894-0.79930.6667-0.29190.6569-0.1838-0.04050.5194-0.1880.7175134.15951.962161.179
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 18:52 )A18 - 52
2X-RAY DIFFRACTION2( CHAIN A AND RESID 53:85 )A53 - 85
3X-RAY DIFFRACTION3( CHAIN A AND RESID 86:136 )A86 - 136
4X-RAY DIFFRACTION4( CHAIN A AND RESID 137:155 )A137 - 155
5X-RAY DIFFRACTION5( CHAIN A AND RESID 156:213 )A156 - 213
6X-RAY DIFFRACTION6( CHAIN A AND RESID 214:235 )A214 - 235
7X-RAY DIFFRACTION7( CHAIN A AND RESID 236:259 )A236 - 259
8X-RAY DIFFRACTION8( CHAIN A AND RESID 260:312 )A260 - 312
9X-RAY DIFFRACTION9( CHAIN A AND RESID 313:327 )A313 - 327
10X-RAY DIFFRACTION10( CHAIN A AND RESID 328:351 )A328 - 351
11X-RAY DIFFRACTION11( CHAIN B AND RESID 18:52 )B18 - 52
12X-RAY DIFFRACTION12( CHAIN B AND RESID 53:85 )B53 - 85
13X-RAY DIFFRACTION13( CHAIN B AND RESID 86:155 )B86 - 155
14X-RAY DIFFRACTION14( CHAIN B AND RESID 156:178 )B156 - 178
15X-RAY DIFFRACTION15( CHAIN B AND RESID 179:213 )B179 - 213
16X-RAY DIFFRACTION16( CHAIN B AND RESID 214:235 )B214 - 235
17X-RAY DIFFRACTION17( CHAIN B AND RESID 236:259 )B236 - 259
18X-RAY DIFFRACTION18( CHAIN B AND RESID 260:278 )B260 - 278
19X-RAY DIFFRACTION19( CHAIN B AND RESID 279:300 )B279 - 300
20X-RAY DIFFRACTION20( CHAIN B AND RESID 301:318 )B301 - 318
21X-RAY DIFFRACTION21( CHAIN B AND RESID 319:342 )B319 - 342
22X-RAY DIFFRACTION22( CHAIN B AND RESID 343:358 )B343 - 358
23X-RAY DIFFRACTION23( CHAIN C AND RESID 1:17 )C1 - 17
24X-RAY DIFFRACTION24( CHAIN C AND RESID 18:59 )C18 - 59
25X-RAY DIFFRACTION25( CHAIN C AND RESID 60:82 )C60 - 82
26X-RAY DIFFRACTION26( CHAIN C AND RESID 83:145 )C83 - 145
27X-RAY DIFFRACTION27( CHAIN C AND RESID 146:202 )C146 - 202
28X-RAY DIFFRACTION28( CHAIN C AND RESID 203:215 )C203 - 215
29X-RAY DIFFRACTION29( CHAIN D AND RESID 1:48 )D1 - 48
30X-RAY DIFFRACTION30( CHAIN D AND RESID 49:101 )D49 - 101
31X-RAY DIFFRACTION31( CHAIN D AND RESID 102:174 )D102 - 174
32X-RAY DIFFRACTION32( CHAIN D AND RESID 175:214 )D175 - 214
33X-RAY DIFFRACTION33( CHAIN H AND RESID 1:32 )H1 - 32
34X-RAY DIFFRACTION34( CHAIN H AND RESID 33:66 )H33 - 66
35X-RAY DIFFRACTION35( CHAIN H AND RESID 67:87 )H67 - 87
36X-RAY DIFFRACTION36( CHAIN H AND RESID 88:106 )H88 - 106
37X-RAY DIFFRACTION37( CHAIN H AND RESID 107:119 )H107 - 119
38X-RAY DIFFRACTION38( CHAIN H AND RESID 120:134 )H120 - 134
39X-RAY DIFFRACTION39( CHAIN H AND RESID 135:168 )H135 - 168
40X-RAY DIFFRACTION40( CHAIN H AND RESID 169:215 )H169 - 215
41X-RAY DIFFRACTION41( CHAIN L AND RESID 1:25 )L1 - 25
42X-RAY DIFFRACTION42( CHAIN L AND RESID 26:61 )L26 - 61
43X-RAY DIFFRACTION43( CHAIN L AND RESID 62:101 )L62 - 101
44X-RAY DIFFRACTION44( CHAIN L AND RESID 102:174 )L102 - 174
45X-RAY DIFFRACTION45( CHAIN L AND RESID 175:214 )L175 - 214

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