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- PDB-7si0: IgE-Fc in complex with 813 -

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Open data


ID or keywords:

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Basic information

Entry
Database: PDB / ID: 7si0
TitleIgE-Fc in complex with 813
Components
  • (813 Variable fragment ...) x 2
  • IgE Fc
KeywordsIMMUNE SYSTEM / IgE / omalizumab / xolair / inhibitor
Function / homology
Function and homology information


adaptive immune memory response / primary adaptive immune response / IgE B cell receptor complex / B cell antigen processing and presentation / type I hypersensitivity / Fc receptor-mediated immune complex endocytosis / eosinophil degranulation / IgE immunoglobulin complex / macrophage activation / Fc epsilon receptor (FCERI) signaling ...adaptive immune memory response / primary adaptive immune response / IgE B cell receptor complex / B cell antigen processing and presentation / type I hypersensitivity / Fc receptor-mediated immune complex endocytosis / eosinophil degranulation / IgE immunoglobulin complex / macrophage activation / Fc epsilon receptor (FCERI) signaling / antibody-dependent cellular cytotoxicity / type 2 immune response / immunoglobulin receptor binding / immunoglobulin complex, circulating / mast cell degranulation / B cell proliferation / macrophage differentiation / Role of LAT2/NTAL/LAB on calcium mobilization / complement activation, classical pathway / antigen binding / FCERI mediated Ca+2 mobilization / B cell receptor signaling pathway / FCERI mediated MAPK activation / FCERI mediated NF-kB activation / antibacterial humoral response / Interleukin-4 and Interleukin-13 signaling / adaptive immune response / immune response / inflammatory response / extracellular space / extracellular region / plasma membrane
Similarity search - Function
: / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulin-like fold ...: / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulin-like fold / Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
Immunoglobulin heavy constant epsilon
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3 Å
AuthorsPennington, L.F. / Jardetzky, T.J. / Kleinboelting, S.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)AI115469 United States
CitationJournal: Nat Commun / Year: 2021
Title: Directed evolution of and structural insights into antibody-mediated disruption of a stable receptor-ligand complex.
Authors: Luke F Pennington / Pascal Gasser / Silke Kleinboelting / Chensong Zhang / Georgios Skiniotis / Alexander Eggel / Theodore S Jardetzky /
Abstract: Antibody drugs exert therapeutic effects via a range of mechanisms, including competitive inhibition, allosteric modulation, and immune effector mechanisms. Facilitated dissociation is an additional ...Antibody drugs exert therapeutic effects via a range of mechanisms, including competitive inhibition, allosteric modulation, and immune effector mechanisms. Facilitated dissociation is an additional mechanism where antibody-mediated "disruption" of stable high-affinity macromolecular complexes can potentially enhance therapeutic efficacy. However, this mechanism is not well understood or utilized therapeutically. Here, we investigate and engineer the weak disruptive activity of an existing therapeutic antibody, omalizumab, which targets IgE antibodies to block the allergic response. We develop a yeast display approach to select for and engineer antibody disruptive efficiency and generate potent omalizumab variants that dissociate receptor-bound IgE. We determine a low resolution cryo-EM structure of a transient disruption intermediate containing the IgE-Fc, its partially dissociated receptor and an antibody inhibitor. Our results provide a conceptual framework for engineering disruptive inhibitors for other targets, insights into the failure in clinical trials of the previous high affinity omalizumab HAE variant and anti-IgE antibodies that safely and rapidly disarm allergic effector cells.
History
DepositionOct 12, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 15, 2021Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2Oct 9, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
B: IgE Fc
I: 813 Variable fragment Heavy chain
J: 813 Variable fragment Light chain
E: 813 Variable fragment Heavy chain
F: 813 Variable fragment Light chain
G: IgE Fc
H: IgE Fc
A: IgE Fc
C: 813 Variable fragment Heavy chain
D: 813 Variable fragment Light chain
K: 813 Variable fragment Heavy chain
L: 813 Variable fragment Light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)226,32821
Polymers222,41812
Non-polymers3,9109
Water21612
1
B: IgE Fc
E: 813 Variable fragment Heavy chain
F: 813 Variable fragment Light chain
A: IgE Fc
C: 813 Variable fragment Heavy chain
D: 813 Variable fragment Light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)113,23410
Polymers111,2096
Non-polymers2,0254
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
I: 813 Variable fragment Heavy chain
J: 813 Variable fragment Light chain
G: IgE Fc
H: IgE Fc
K: 813 Variable fragment Heavy chain
L: 813 Variable fragment Light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)113,09411
Polymers111,2096
Non-polymers1,8865
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)98.958, 132.005, 177.434
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121

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Components

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Protein , 1 types, 4 molecules BGHA

#1: Protein
IgE Fc / Immunoglobulin heavy constant epsilon / Ig epsilon chain C region / Ig epsilon chain C region ND


Mass: 27550.873 Da / Num. of mol.: 4 / Fragment: C3-4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: IGHE / Production host: Homo sapiens (human) / References: UniProt: P01854

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Antibody , 2 types, 8 molecules IECKJFDL

#2: Antibody
813 Variable fragment Heavy chain


Mass: 13463.805 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Antibody
813 Variable fragment Light chain


Mass: 14589.740 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)

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Sugars , 3 types, 6 molecules

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


Type: oligosaccharide / Mass: 748.682 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#5: Polysaccharide alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose


Type: oligosaccharide / Mass: 342.297 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-6DManpa1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a1122h-1a_1-5]/1-1/a6-b1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-Manp]{[(6+1)][a-D-Manp]{}}LINUCSPDB-CARE
#6: 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-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

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Non-polymers , 2 types, 15 molecules

#7: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 12 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.61 Å3/Da / Density % sol: 52.79 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / Details: 0.1 M CAPS pH 10.5, 40%(v/v) MPD

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL12-1 / Wavelength: 1.19499 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 13, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.19499 Å / Relative weight: 1
ReflectionResolution: 3→39.59 Å / Num. obs: 47037 / % possible obs: 99.56 % / Redundancy: 6.8 % / CC1/2: 0.996 / Net I/σ(I): 11.4
Reflection shellResolution: 3→3.107 Å / Num. unique obs: 4623 / CC1/2: 0.671

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Processing

Software
NameVersionClassification
PHENIX1.10_2155refinement
PDB_EXTRACT3.27data extraction
XDSdata reduction
XDSdata scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5hys

5hys


Resolution: 3→39.59 Å / SU ML: 0.38 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 26.68 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2611 2291 4.87 %
Rwork0.2104 44746 -
obs0.2128 47037 99.63 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 177.01 Å2 / Biso mean: 65.0739 Å2 / Biso min: 28.18 Å2
Refinement stepCycle: final / Resolution: 3→39.59 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13773 0 258 12 14043
Biso mean--83.82 37.06 -
Num. residues----1777
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00614408
X-RAY DIFFRACTIONf_angle_d0.72819646
X-RAY DIFFRACTIONf_chiral_restr0.0482205
X-RAY DIFFRACTIONf_plane_restr0.0052496
X-RAY DIFFRACTIONf_dihedral_angle_d14.3628579
LS refinement shell

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

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
3-3.06520.33351750.30782711100
3.0652-3.13650.3571360.29422741100
3.1365-3.21490.31241380.27352783100
3.2149-3.30180.29031560.26362788100
3.3018-3.39890.32191410.26292757100
3.3989-3.50850.34411390.25342783100
3.5085-3.63380.24941220.2331273399
3.6338-3.77920.26431380.22482823100
3.7792-3.95110.29781380.22582782100
3.9511-4.15920.2551510.2118276499
4.1592-4.41940.26571290.18692810100
4.4194-4.76010.21361530.1672797100
4.7601-5.23820.1981360.1696281499
5.2382-5.99390.26091430.1956280799
5.9939-7.54320.26581550.20242880100
7.5432-39.590.22051410.1885297399
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)
13.12010.47580.83122.16390.71792.21980.2055-0.1616-0.27840.1599-0.051-0.5140.20240.3974-0.15850.6840.01350.02840.8999-0.0370.6508-38.0569-42.9382-18.7148
21.6964-0.3024-0.68263.89120.06836.51210.087-0.19860.25410.1855-0.1963-0.66940.02980.70480.01130.5256-0.07140.04880.8355-0.01810.6653-35.6821-41.0662-21.6603
34.36990.5066-1.3995.40351.36224.3137-0.6121-0.3104-0.50630.34960.3088-0.12050.6325-0.47410.48010.52620.06110.15730.6122-0.03190.6026-60.3673-57.4472-6.1785
43.3316-1.06830.86365.9164-0.94298.71150.0215-0.0718-0.05940.5020.2453-0.1949-0.24720.1372-0.22770.4946-0.01660.05220.576-0.00930.4943-58.5886-52.1877-5.656
57.05170.20410.43476.1148-0.52854.4081-0.4834-0.8068-0.38150.8542-0.1791-0.140.02960.22560.73620.740.01260.01950.58850.1220.527725.4192-14.2698-7.5051
63.70830.23452.5115.65580.02516.93050.18280.3295-0.03950.06820.0009-0.3513-0.136-0.053-0.18120.3818-0.01220.01130.48910.05340.411520.6915-17.3607-17.8157
74.62891.5423-5.25433.1804-2.39078.0141-0.1741-0.0573-0.4588-0.0828-0.0707-0.55340.20980.25310.28830.43580.0123-0.02760.5908-0.04520.700123.8023-22.8237-14.0971
88.16551.38595.64241.8262-0.44575.31370.84060.0974-0.7986-0.0896-0.326-0.32720.76990.0809-0.55650.6329-0.0495-0.05740.6451-0.00160.462126.9595-14.2574-17.1099
96.04491.58393.21475.33020.07336.9718-0.63420.45780.5787-1.51380.70630.6706-0.18150.25410.22130.7463-0.0241-0.05110.57590.00590.517816.5171-12.5421-26.9538
107.6313-1.35230.13741.5884-0.33162.644-0.79760.43221.21630.51040.2584-0.4548-0.98110.13070.41590.63-0.0219-0.13290.6636-0.07390.589231.8695-10.4714-7.5333
115.5694-3.4824-3.28943.07353.79165.6403-0.19550.0627-0.2541-2.28090.6604-1.6327-0.11070.6941-0.31840.5794-0.08810.20590.9393-0.01220.59633.2402-7.6052-32.1145
126.84180.3074-0.79042.68444.20667.3061-0.42580.5999-0.2365-1.00940.22950.61-0.86860.250.10410.79890.02350.05030.59480.14370.596327.41528.8391-30.7039
136.7232-0.129-2.95935.6843-1.04575.4963-0.21110.37340.2661-0.44710.31680.24150.1733-0.3108-0.12220.6325-0.0643-0.07840.61130.07750.460118.7413-3.0643-30.5934
141.52710.79840.74457.1023-1.68011.73420.09280.22290.0387-0.34710.0362-0.0728-0.1809-0.3151-0.0960.5551-0.06250.02970.74780.09230.531324.187-1.177-29.0709
157.83230.8548-0.57393.0806-0.15392.4231-0.2995-0.47970.60531.8128-0.6175-0.3133-0.72391.44250.93760.9316-0.04950.04970.4967-0.05870.481827.934610.5528-22.0221
164.36353.3569-4.63097.893-3.29014.86050.5478-1.01970.5619-0.3518-1.28851.14881.55510.7761.06210.76110.07130.17231.01950.08130.8744-55.0315-33.634-45.906
176.63074.0778-2.29084.2133-3.92514.40880.46110.03350.7422-2.0771-0.35521.2424-0.2539-0.0707-0.55452.08460.33790.32750.67230.16310.8676-48.0664-20.1442-65.4143
181.1876-0.09491.00862.9277-1.27597.9440.353-0.10630.1818-0.41060.05220.0277-1.441-0.0929-0.37850.95930.07690.29590.6155-0.05060.6983-43.6617-26.5141-47.8946
191.98562.5614-1.41745.4522-3.79978.2480.847-0.67970.5874-1.03640.24751.5428-0.2760.7563-0.73311.06540.2120.22590.67820.01820.8303-48.155-27.925-62.8903
206.3392.7351-1.73977.3549-4.72487.3818-0.1080.57080.17780.15150.29090.4844-1.4527-0.2666-0.25230.7721-0.05450.2380.91270.1090.6174-26.6903-36.976-53.7016
213.8449-3.8935-2.27075.6864-0.61989.02610.14220.19850.0064-0.34750.07850.35630.58640.524-0.19220.52120.0437-0.02760.5673-0.07750.6615-33.0585-53.6522-54.9167
224.51260.5658-1.12773.34360.51587.13080.3620.03360.39730.0815-0.09760.3862-0.09980.1612-0.22530.48440.00960.05480.5124-0.07580.6477-35.5468-41.5718-46.0808
238.58812.306-1.34623.50970.65176.51640.2795-1.0180.13540.2553-0.7684-0.01690.6791-0.12440.54750.45830.01760.13190.66640.03640.6591-39.8821-48.4429-40.0094
243.42344.48331.00486.53571.96784.83011.01990.8070.38041.0493-0.21230.42840.68850.3642-0.61560.65060.14120.01870.7299-0.03750.5404-35.899-52.3521-48.5336
251.4854-0.88131.01783.0093-0.18530.960.237-0.340.3677-0.4327-0.1098-0.6628-0.4703-0.0838-0.25430.66230.00680.1940.73970.03760.7435-33.2148-37.5626-50.0664
268.0967-0.1760.41783.7495-4.0756.51410.47921.67790.0279-2.7736-0.24050.6898-0.08240.4847-0.04690.92980.06710.04230.7133-0.06740.5115-40.3685-54.9738-62.0867
276.52442.1447-4.07814.9726-1.71093.2679-0.96351.53130.5606-0.72040.6549-0.0370.5753-0.81860.13271.0065-0.1997-0.45031.16430.19151.1494-4.4019-12.2947-40.6764
283.80910.53240.57992.78370.62481.7271-0.08140.69690.0862-0.7740.21980.2104-0.41290.303-0.09490.8152-0.1364-0.21670.86940.10130.70121.1724-13.247-38.6648
295.0892-0.57331.41846.9941.1563.84030.00390.0049-0.0950.72380.10140.24610.2554-0.1674-0.13930.767-0.01430.13030.75780.04030.6728-27.4054-4.1587-32.7244
301.09022.1459-0.0434.43010.15940.9141-0.7128-0.43420.04530.09940.38951.56061.6561.69720.23861.22930.2230.00721.26770.14160.2546-14.662119.24-50.1985
310.62731.35830.01863.9185-0.05381.71-0.0591-0.86160.4331.11170.1664-0.7302-0.16441.075-0.08511.10650.187-0.19711.46210.13150.6964-4.120922.8582-50.5706
329.0535-2.59980.15459.4259-0.08487.93230.0844-0.39090.71530.45490.2011-0.9882-1.25420.7394-0.24620.58890.0298-0.02150.8753-0.01440.5574-9.31728.7224-61.4471
333.8583-1.28171.42238.2798-2.58775.79790.3491-0.1141-1.22891.40110.1252-1.25080.96382.0954-0.7311.31350.1418-0.32381.6254-0.06081.30943.706923.2378-45.0585
343.5990.7359-2.57154.061-1.41413.3725-0.0073-0.41170.36790.16780.1533-0.17640.40890.5315-0.24230.78290.1303-0.02930.88170.00240.4638-10.887820.2271-58.0218
354.30221.794-1.20864.86520.41787.4936-0.4575-0.58890.37361.4288-0.8592-0.06591.1350.57720.99071.0470.1120.19780.80490.11140.7963-29.51577.1915-24.2497
363.820.0590.24477.6134-1.49315.68170.0239-0.45640.34680.81770.34840.0446-0.5425-0.122-0.29350.65790.05980.12660.744-0.00420.5654-26.265813.8311-34.6979
372.95152.2245-2.94234.4372-2.61572.78330.0390.09680.4632-0.18870.2070.92490.1643-0.9303-0.27710.74780.10920.03770.9066-0.03030.8299-33.473817.254-40.5138
382.20380.0431-1.02135.14871.99833.8826-0.39660.89540.3698-0.7009-0.23140.3716-0.1269-0.2730.52620.6384-0.0237-0.17120.95960.00040.9644-36.427-81.1977-15.9528
393.1343-1.03851.69735.6311-0.32197.6573-0.14970.99330.262-0.5607-0.07940.0828-0.2598-0.10950.15730.523-0.102-0.04120.9603-0.04180.8004-31.8223-82.9615-16.1736
409.5049-3.90963.3835.7045-0.16072.5932-0.3371-0.00041.33480.373-0.1205-0.64330.11490.12250.3960.7071-0.02890.07560.70110.08080.5925-59.0263-67.3812-4.858
417.06511.25632.86617.23891.09664.0606-0.07770.043-0.4890.48960.2886-0.09150.10710.1343-0.20150.61480.02870.06180.6483-0.09630.5528-58.8068-72.4361-6.8959
429.8955-2.7480.8234.8375-0.99963.6017-0.11781.02630.81281.1789-0.1388-0.48510.68130.39910.28931.09410.06510.03940.6232-0.10480.5808-11.3287-94.861616.4448
436.1303-0.41834.75294.1190.45067.16280.36380.232-0.22890.11140.0605-0.13850.91540.1601-0.42010.7020.0386-0.00370.52880.01890.4702-14.9125-94.89335.1747
445.4935-0.17320.48455.49881.69366.7787-0.61260.121-1.2907-0.25380.53060.22191.6890.6693-0.25291.23320.0907-0.21510.5788-0.10.7954-12.567-103.2786.3683
458.379-0.4322.86173.31422.92544.4838-0.19520.7011-1.4070.30710.34920.40680.94590.4132-0.1420.9531-0.0533-0.07660.63070.10710.8551-11.1103-100.116311.6356
466.2964-0.25475.32643.2595-0.70956.5192-0.0003-0.1876-0.40110.47380.34370.37540.327-0.2575-0.43970.59570.05780.06020.5581-0.02470.579-13.7564-89.19985.4272
476.45163.9161.8639.80343.72593.8014-0.0679-0.1048-0.80280.62290.4889-1.09590.56880.8342-0.33930.4501-0.0661-0.02180.8297-0.06850.5518-0.4326-85.5381-6.5093
484.67680.353-0.27234.053-0.53963.9963-0.10130.28220.45410.46530.0780.7976-0.28490.28140.10260.4199-0.03670.04260.57940.09520.6219-2.8771-64.60822.0471
497.59750.9159-0.25065.90146.46618.84720.13420.87110.323-1.7030.7099-1.4182-1.30320.9198-0.73790.4677-0.01110.18890.59580.02210.4757-3.3345-74.0174-6.9314
505.2951-1.1057-1.26364.12211.51742.3929-0.09220.85510.0591-0.57660.2782-0.1914-0.09670.1244-0.29140.71860.01640.04470.70610.0190.4985-11.159-82.4503-8.7884
518.78890.1631-2.35725.4562-3.61067.19530.172-1.1280.07360.6117-0.4648-0.016-1.1161-0.29260.02320.5992-0.04490.0080.67950.05220.4906-13.1524-77.64557.002
522.98580.7167-2.46883.75290.37733.01810.46940.41320.88380.0473-0.00470.0781-0.1111-0.7725-0.54670.4582-0.00630.00990.73380.03330.7313-17.3791-73.6577-4.956
532.53471.52021.54672.23990.99332.8946-0.04230.1106-0.1048-0.02110.14620.197-0.27530.2476-0.06410.53580.00180.05480.68140.07990.5409-8.6828-72.593-0.8209
545.2691-0.01920.82055.1012-1.12933.56320.44180.2074-0.0919-0.33370.28410.26260.73720.783-0.72910.52380.12230.10710.8335-0.03150.475-6.9555-87.4238-4.6896
556.5188-0.1031-5.24912.6725-2.54266.74381.2969-1.0531-0.34181.2082-0.6878-2.2066-1.12591.6649-0.53470.701-0.0108-0.05610.86120.0890.707-0.8296-66.78678.3259
561.7229-1.6694-1.26474.59923.11782.1299-0.47-0.49360.56640.72520.4844-0.34281.7267-1.66110.02530.6148-0.04850.14790.8892-0.08850.5261-26.945618.9854-79.1441
574.29941.5962-3.12633.4649-2.51976.491-0.23220.80050.1013-0.57930.16150.41460.0114-1.52880.10180.6653-0.00050.02810.7366-0.02820.5603-25.875825.7067-94.4369
583.4962-0.68582.32663.747-0.83162.47620.0464-0.2306-0.3394-0.4222-0.0737-0.47710.11250.35480.10750.50860.08160.10860.51590.0120.4539-17.115923.4811-82.9736
596.65821.36660.08787.25785.56797.3385-0.02670.25130.3512-1.09310.4343-0.153-1.30320.9843-0.11810.49780.00230.04120.55220.02960.5563-13.267232.7126-85.2024
609.5010.44032.97077.2789-2.98749.3911-0.22670.20340.4448-0.54810.00060.1488-0.1823-0.83060.1590.60710.0517-0.0090.5966-0.00860.4961-24.960931.3206-84.4796
612.67350.10920.74012.140.72082.8391-0.07580.14820.0428-0.3343-0.0331-0.2496-0.09490.0650.15580.53370.00760.04320.6497-0.03040.6116-14.694722.4288-83.9555
626.85970.834-4.35174.6698-3.15464.52310.21150.7354-0.0527-0.73250.54410.84290.6637-0.5432-0.46960.5114-0.0186-0.04310.71420.00940.3617-23.056318.3284-96.3635
631.04940.6349-0.54793.66070.59982.69690.02370.28730.1886-1.0426-0.0606-0.00410.26650.38890.04330.33090.03430.01440.69990.05480.6275-2.476.3533-86.4735
640.6279-2.22780.50387.7205-1.79934.1435-0.4715-0.45750.02570.45260.4273-0.91890.13870.7602-0.10660.386-0.09580.13210.7818-0.00160.6241.21587.3834-82.7594
652.38090.27252.0276.00341.81276.7736-0.18730.2646-0.2746-0.33410.0914-1.4146-0.4989-0.36750.22340.50440.07520.16630.8523-0.02170.74052.935921.2255-75.1635
665.8141-1.27551.60185.49530.51635.0841-0.1211-0.6622-0.47630.26480.22590.2498-0.0508-0.3625-0.05710.4880.02630.04960.6430.07660.5822-9.88429.4346-76.0393
675.7681-0.6413-0.40184.3525-1.00866.29970.2576-0.6558-0.65860.45570.3218-0.8319-0.17250.5758-0.65390.4934-0.01880.07490.7486-0.09880.45881.12098.4578-78.3554
688.3581-2.33871.40285.42560.38888.80870.2279-1.00210.17561.21820.16881.40010.6783-0.3468-0.4630.4638-0.03090.07060.82450.15320.818-12.2769-2.8201-79.4068
694.75442.90381.77495.28123.29272.56220.1255-0.4765-0.12160.47720.20530.16970.22810.4756-0.30920.50680.06470.09990.7598-0.02330.4609-7.374212.363-83.5746
701.0551-1.0085-0.52645.70094.65054.2060.4661-0.3474-0.1402-0.21360.1004-1.267-0.493-0.4478-0.54630.55430.1270.05890.75780.04920.742-4.411820.225-84.1174
710.9186-2.04682.0324.7775-4.81994.8640.00650.0417-0.0476-1.44820.40710.3322-0.1003-0.8207-0.57040.5220.06730.02960.6923-0.08530.7593-10.1261-3.6369-89.5872
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'B' and (resid 336 through 376 )B336 - 376
2X-RAY DIFFRACTION2chain 'B' and (resid 377 through 434 )B377 - 434
3X-RAY DIFFRACTION3chain 'B' and (resid 435 through 458 )B435 - 458
4X-RAY DIFFRACTION4chain 'B' and (resid 459 through 544 )B459 - 544
5X-RAY DIFFRACTION5chain 'I' and (resid 1 through 17 )I1 - 17
6X-RAY DIFFRACTION6chain 'I' and (resid 18 through 60 )I18 - 60
7X-RAY DIFFRACTION7chain 'I' and (resid 61 through 83 )I61 - 83
8X-RAY DIFFRACTION8chain 'I' and (resid 84 through 102 )I84 - 102
9X-RAY DIFFRACTION9chain 'I' and (resid 103 through 111 )I103 - 111
10X-RAY DIFFRACTION10chain 'I' and (resid 112 through 122 )I112 - 122
11X-RAY DIFFRACTION11chain 'J' and (resid 0 through 7 )J0 - 7
12X-RAY DIFFRACTION12chain 'J' and (resid 8 through 25 )J8 - 25
13X-RAY DIFFRACTION13chain 'J' and (resid 26 through 71 )J26 - 71
14X-RAY DIFFRACTION14chain 'J' and (resid 72 through 105 )J72 - 105
15X-RAY DIFFRACTION15chain 'J' and (resid 106 through 111 )J106 - 111
16X-RAY DIFFRACTION16chain 'E' and (resid 0 through 7 )E0 - 7
17X-RAY DIFFRACTION17chain 'E' and (resid 8 through 16 )E8 - 16
18X-RAY DIFFRACTION18chain 'E' and (resid 17 through 111 )E17 - 111
19X-RAY DIFFRACTION19chain 'E' and (resid 112 through 122 )E112 - 122
20X-RAY DIFFRACTION20chain 'F' and (resid -1 through 7 )F-1 - 7
21X-RAY DIFFRACTION21chain 'F' and (resid 8 through 25 )F8 - 25
22X-RAY DIFFRACTION22chain 'F' and (resid 26 through 52 )F26 - 52
23X-RAY DIFFRACTION23chain 'F' and (resid 53 through 65 )F53 - 65
24X-RAY DIFFRACTION24chain 'F' and (resid 66 through 88 )F66 - 88
25X-RAY DIFFRACTION25chain 'F' and (resid 89 through 106 )F89 - 106
26X-RAY DIFFRACTION26chain 'F' and (resid 107 through 112 )F107 - 112
27X-RAY DIFFRACTION27chain 'G' and (resid 336 through 370 )G336 - 370
28X-RAY DIFFRACTION28chain 'G' and (resid 371 through 443 )G371 - 443
29X-RAY DIFFRACTION29chain 'G' and (resid 444 through 544 )G444 - 544
30X-RAY DIFFRACTION30chain 'H' and (resid 336 through 349 )H336 - 349
31X-RAY DIFFRACTION31chain 'H' and (resid 350 through 370 )H350 - 370
32X-RAY DIFFRACTION32chain 'H' and (resid 371 through 384 )H371 - 384
33X-RAY DIFFRACTION33chain 'H' and (resid 385 through 396 )H385 - 396
34X-RAY DIFFRACTION34chain 'H' and (resid 397 through 443 )H397 - 443
35X-RAY DIFFRACTION35chain 'H' and (resid 444 through 458 )H444 - 458
36X-RAY DIFFRACTION36chain 'H' and (resid 459 through 527 )H459 - 527
37X-RAY DIFFRACTION37chain 'H' and (resid 528 through 544 )H528 - 544
38X-RAY DIFFRACTION38chain 'A' and (resid 336 through 376 )A336 - 376
39X-RAY DIFFRACTION39chain 'A' and (resid 377 through 434 )A377 - 434
40X-RAY DIFFRACTION40chain 'A' and (resid 435 through 458 )A435 - 458
41X-RAY DIFFRACTION41chain 'A' and (resid 459 through 544 )A459 - 544
42X-RAY DIFFRACTION42chain 'C' and (resid 1 through 17 )C1 - 17
43X-RAY DIFFRACTION43chain 'C' and (resid 18 through 64 )C18 - 64
44X-RAY DIFFRACTION44chain 'C' and (resid 65 through 73 )C65 - 73
45X-RAY DIFFRACTION45chain 'C' and (resid 74 through 91 )C74 - 91
46X-RAY DIFFRACTION46chain 'C' and (resid 92 through 121 )C92 - 121
47X-RAY DIFFRACTION47chain 'D' and (resid -1 through 7 )D-1 - 7
48X-RAY DIFFRACTION48chain 'D' and (resid 8 through 18 )D8 - 18
49X-RAY DIFFRACTION49chain 'D' and (resid 19 through 25 )D19 - 25
50X-RAY DIFFRACTION50chain 'D' and (resid 26 through 42 )D26 - 42
51X-RAY DIFFRACTION51chain 'D' and (resid 43 through 52 )D43 - 52
52X-RAY DIFFRACTION52chain 'D' and (resid 53 through 71 )D53 - 71
53X-RAY DIFFRACTION53chain 'D' and (resid 72 through 94 )D72 - 94
54X-RAY DIFFRACTION54chain 'D' and (resid 95 through 106 )D95 - 106
55X-RAY DIFFRACTION55chain 'D' and (resid 107 through 112 )D107 - 112
56X-RAY DIFFRACTION56chain 'K' and (resid 1 through 7 )K1 - 7
57X-RAY DIFFRACTION57chain 'K' and (resid 8 through 25 )K8 - 25
58X-RAY DIFFRACTION58chain 'K' and (resid 26 through 52 )K26 - 52
59X-RAY DIFFRACTION59chain 'K' and (resid 53 through 67 )K53 - 67
60X-RAY DIFFRACTION60chain 'K' and (resid 68 through 83 )K68 - 83
61X-RAY DIFFRACTION61chain 'K' and (resid 84 through 111 )K84 - 111
62X-RAY DIFFRACTION62chain 'K' and (resid 112 through 121 )K112 - 121
63X-RAY DIFFRACTION63chain 'L' and (resid -1 through 18 )L-1 - 18
64X-RAY DIFFRACTION64chain 'L' and (resid 19 through 25 )L19 - 25
65X-RAY DIFFRACTION65chain 'L' and (resid 26 through 36 )L26 - 36
66X-RAY DIFFRACTION66chain 'L' and (resid 37 through 71 )L37 - 71
67X-RAY DIFFRACTION67chain 'L' and (resid 72 through 79 )L72 - 79
68X-RAY DIFFRACTION68chain 'L' and (resid 80 through 88 )L80 - 88
69X-RAY DIFFRACTION69chain 'L' and (resid 89 through 94 )L89 - 94
70X-RAY DIFFRACTION70chain 'L' and (resid 95 through 106 )L95 - 106
71X-RAY DIFFRACTION71chain 'L' and (resid 107 through 112 )L107 - 112

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