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- PDB-8en8: Cross-reactive 3180 TCR recognition of HLA-B*35:01-NP4 epitope fr... -

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Basic information

Entry
Database: PDB / ID: 8en8
TitleCross-reactive 3180 TCR recognition of HLA-B*35:01-NP4 epitope from 1972 influenza strain
Components
  • 3180 TCR alpha chain
  • 3180 TCR beta chain
  • Beta-2-microglobulin
  • MHC class I antigen
  • Nucleoprotein NP4 epitope
KeywordsIMMUNE SYSTEM / HLA B*3501 / NP418 EPITOPE / T CELL IMMUNITY / GLYCOPROTEIN / HOST-VIRUS INTERACTION / IMMUNE RESPONSE
Function / homology
Function and homology information


helical viral capsid / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / negative regulation of receptor binding / antigen processing and presentation of endogenous peptide antigen via MHC class I via ER pathway, TAP-independent / antigen processing and presentation of endogenous peptide antigen via MHC class Ib ...helical viral capsid / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / negative regulation of receptor binding / antigen processing and presentation of endogenous peptide antigen via MHC class I via ER pathway, TAP-independent / antigen processing and presentation of endogenous peptide antigen via MHC class Ib / cellular response to iron ion / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / cellular response to iron(III) ion / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / negative regulation of forebrain neuron differentiation / regulation of erythrocyte differentiation / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / regulation of iron ion transport / response to molecule of bacterial origin / MHC class I peptide loading complex / HFE-transferrin receptor complex / T cell mediated cytotoxicity / antigen processing and presentation of endogenous peptide antigen via MHC class I / positive regulation of T cell cytokine production / MHC class I protein complex / multicellular organismal-level iron ion homeostasis / negative regulation of neurogenesis / peptide antigen assembly with MHC class II protein complex / positive regulation of receptor-mediated endocytosis / MHC class II protein complex / cellular response to nicotine / positive regulation of T cell mediated cytotoxicity / viral penetration into host nucleus / specific granule lumen / recycling endosome membrane / phagocytic vesicle membrane / positive regulation of cellular senescence / peptide antigen binding / negative regulation of epithelial cell proliferation / antigen processing and presentation of exogenous peptide antigen via MHC class II / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / Interferon gamma signaling / positive regulation of immune response / Modulation by Mtb of host immune system / sensory perception of smell / positive regulation of T cell activation / positive regulation of protein binding / tertiary granule lumen / DAP12 signaling / negative regulation of neuron projection development / MHC class II protein complex binding / late endosome membrane / iron ion transport / ER-Phagosome pathway / early endosome membrane / T cell differentiation in thymus / protein refolding / viral nucleocapsid / protein homotetramerization / intracellular iron ion homeostasis / amyloid fibril formation / learning or memory / ribonucleoprotein complex / symbiont entry into host cell / immune response / Amyloid fiber formation / endoplasmic reticulum lumen / lysosomal membrane / external side of plasma membrane / Golgi membrane / focal adhesion / signaling receptor binding / host cell nucleus / Neutrophil degranulation / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / Golgi apparatus / endoplasmic reticulum / protein homodimerization activity / RNA binding / extracellular space / extracellular exosome / extracellular region / identical protein binding / membrane / plasma membrane / cytosol
Similarity search - Function
Influenza virus nucleoprotein (NP) / Influenza virus nucleoprotein / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. ...Influenza virus nucleoprotein (NP) / Influenza virus nucleoprotein / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / 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
Similarity search - Domain/homology
MHC class I antigen / Beta-2-microglobulin / Nucleoprotein
Similarity search - Component
Biological speciesHomo sapiens (human)
Influenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.70001191123 Å
AuthorsLittler, D.R. / Rossjohn, J.
Funding support Australia, 1items
OrganizationGrant numberCountry
Australian Research Council (ARC) Australia
CitationJournal: To Be Published
Title: Molecular determinants of cross-strain influenza A virus recognition by T-cell receptors
Authors: Quinones-Parra, S.M. / Littler, D.R. / Rossjohn, J. / Kedzierska, K.
History
DepositionSep 29, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 27, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: MHC class I antigen
B: Beta-2-microglobulin
C: Nucleoprotein NP4 epitope
D: 3180 TCR alpha chain
E: 3180 TCR beta chain
F: MHC class I antigen
G: Beta-2-microglobulin
H: Nucleoprotein NP4 epitope
I: 3180 TCR alpha chain
J: 3180 TCR beta chain


Theoretical massNumber of molelcules
Total (without water)190,19310
Polymers190,19310
Non-polymers00
Water8,449469
1
A: MHC class I antigen
B: Beta-2-microglobulin
C: Nucleoprotein NP4 epitope
D: 3180 TCR alpha chain
E: 3180 TCR beta chain


Theoretical massNumber of molelcules
Total (without water)95,0975
Polymers95,0975
Non-polymers00
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
F: MHC class I antigen
G: Beta-2-microglobulin
H: Nucleoprotein NP4 epitope
I: 3180 TCR alpha chain
J: 3180 TCR beta chain


Theoretical massNumber of molelcules
Total (without water)95,0975
Polymers95,0975
Non-polymers00
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)79.770, 116.686, 253.184
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2

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Components

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Protein , 4 types, 8 molecules AFBGDIEJ

#1: Protein MHC class I antigen


Mass: 31940.246 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-B / Plasmid: PET30 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: F4NBT2
#2: Protein Beta-2-microglobulin


Mass: 11879.356 Da / Num. of mol.: 2 / Fragment: UNP residues 21-119
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: B2M, CDABP0092, HDCMA22P / Plasmid: PET30 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P61769
#4: Protein 3180 TCR alpha chain


Mass: 22704.129 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TRAV / Plasmid: PET30 / Production host: Escherichia coli BL21(DE3) (bacteria)
#5: Protein 3180 TCR beta chain


Mass: 27520.750 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TRBV / Plasmid: PET30 / Production host: Escherichia coli BL21(DE3) (bacteria)

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Protein/peptide / Non-polymers , 2 types, 471 molecules CH

#3: Protein/peptide Nucleoprotein NP4 epitope / Nucleocapsid protein / Protein N


Mass: 1052.265 Da / Num. of mol.: 2 / Source method: obtained synthetically
Source: (synth.) Influenza A virus (strain A/Memphis/101/1972 H3N2)
References: UniProt: Q08041
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 469 / 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: 3.1 Å3/Da / Density % sol: 60.29 %
Crystal growTemperature: 297 K / Method: vapor diffusion, hanging drop / Details: PEG

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Mar 21, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 2.7→27.2 Å / Num. obs: 65736 / % possible obs: 100 % / Redundancy: 2 % / Biso Wilson estimate: 46.2104378326 Å2 / CC1/2: 0.993 / Rrim(I) all: 0.072 / Net I/σ(I): 13.9
Reflection shellResolution: 2.7→2.8 Å / Rmerge(I) obs: 0.586 / Mean I/σ(I) obs: 2 / Num. unique obs: 6466 / CC1/2: 0.702

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Processing

Software
NameVersionClassification
BUSTERrefinement
PHENIX1.10.1_2155refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3LKS

3lks


Resolution: 2.70001191123→27.1962626061 Å / SU ML: 0.325826636756 / Cross valid method: FREE R-VALUE / σ(F): 1.34868867294 / Phase error: 24.4109587079
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.248523938852 3280 4.99185779293 %
Rwork0.207066336869 62427 -
obs0.209126284475 65707 99.9346007605 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 83.2517618709 Å2
Refinement stepCycle: LAST / Resolution: 2.70001191123→27.1962626061 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13374 0 0 469 13843
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.011788809200913752
X-RAY DIFFRACTIONf_angle_d1.6227003258618698
X-RAY DIFFRACTIONf_chiral_restr0.07370816171091982
X-RAY DIFFRACTIONf_plane_restr0.00702350363652458
X-RAY DIFFRACTIONf_dihedral_angle_d21.21998094895096
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.70002-2.74030.3405782013531400.2810492088822699X-RAY DIFFRACTION99.9647887324
2.7403-2.78310.3961642458611340.2654221530182677X-RAY DIFFRACTION99.9644381223
2.7831-2.82860.2875691376271490.2570621278932684X-RAY DIFFRACTION100
2.8286-2.87740.2895144366261550.249456700032634X-RAY DIFFRACTION100
2.8774-2.92960.2909974519091470.2481624242212682X-RAY DIFFRACTION100
2.9296-2.98590.3068807997351610.2337794283562660X-RAY DIFFRACTION100
2.9859-3.04680.270981489661110.2391617509392697X-RAY DIFFRACTION100
3.0468-3.11290.290470813541510.2269105184882673X-RAY DIFFRACTION99.9646017699
3.1129-3.18520.2892211771961390.2151525551522717X-RAY DIFFRACTION100
3.1852-3.26480.2525547853691370.2148409273162666X-RAY DIFFRACTION100
3.2648-3.35290.2481591842841490.2160514273982713X-RAY DIFFRACTION100
3.3529-3.45140.2587228612331300.2219767550872718X-RAY DIFFRACTION99.8247458815
3.4514-3.56250.2184177466151420.1999371291372666X-RAY DIFFRACTION100
3.5625-3.68960.2423806208061420.2087888254722689X-RAY DIFFRACTION99.6129486277
3.6896-3.83690.2367214353471510.2007747707762711X-RAY DIFFRACTION100
3.8369-4.0110.247136478881280.2023903592172714X-RAY DIFFRACTION99.3011879804
4.011-4.22170.2314137666781400.1777505103012721X-RAY DIFFRACTION100
4.2217-4.48510.1901739307411530.1709998618012707X-RAY DIFFRACTION100
4.4851-4.82970.1966805539791310.1643900286332757X-RAY DIFFRACTION100
4.8297-5.31240.2236074849921450.1751543610372763X-RAY DIFFRACTION100
5.3124-6.07370.2369238532131320.1916974481562766X-RAY DIFFRACTION100
6.0737-7.62420.2857635936341550.2261300946262790X-RAY DIFFRACTION100
7.6242-27.10.2463763959081580.2259411871312923X-RAY DIFFRACTION99.8703403566
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)
16.19683370343-1.26605018511-0.09124877186192.19609149278-0.4413923161370.9020690843850.252392655553-0.880637015412-0.09515981365510.185554150403-0.419378606233-0.692368106802-0.1445207877030.526165189767-0.01306255573580.2346528679210.0214722154529-0.02114239271470.7183857290890.3586183011130.70968759993845.7591733632-11.1418305954-81.1947578705
22.06119897698-0.0401423745584-0.3015235649241.319055548280.3309086408660.3973288381560.152793550492-0.8827197279060.273801761997-0.00218360334263-0.259421605565-0.459128095432-0.1194230364080.282583654409-0.03475874705410.197269655394-0.001845593821490.008603704717840.6220100493330.2434943870650.48395691016238.2218038719-2.64671530655-84.7570134465
34.72290244536-0.954477498868-0.8417459844222.26527638425-0.1382307496343.346674883480.228800406488-0.207023839176-0.3718863640020.224805155519-0.373446651205-0.2781325894490.0915975586442-0.3018082959010.07955494572530.21921142702-0.0892517399594-0.01577391792110.5129977438720.2813623007570.43492630217330.2099825606-11.8367819873-81.9187477009
45.75262798361-5.60330732279-2.889848520288.631157959885.978245632584.637949552150.3998644740.818497370603-0.368914057333-0.492748831179-0.176133528725-0.6327291418080.4946761087350.3926155578140.5476088395640.3598240621790.09600712501710.05222315144090.6198182816930.2566436923720.76226553774438.3785929153-20.8598871515-95.1928899191
54.30400450698-0.5458783913951.44859933474.05138796566-0.357212579796.191670353340.334543628744-0.534363885775-0.706620330283-0.208119993593-0.1500883015160.147969787440.634382094242-0.14015621553-0.1287317313360.2647126117190.0215998391811-0.02806557360240.415925847330.08948637685380.48632683820526.8924673564-16.9637661197-91.8296891206
62.24221130274-0.90372015823-0.4134675914740.8285192589920.08743394534451.149543245520.144561309648-0.121195712051-0.718257941202-0.238163486767-0.301315937046-0.5519715860410.3888626501120.281248676971-0.06662272930780.3298825608360.1436317145550.1154151127570.4569951510740.254604887050.81491590426142.0973490686-15.0828645815-94.7556571632
70.00521160281750.0652278255637-0.1041515201773.03435578687-1.943291296072.77243894224-0.0199984121084-0.476811841278-0.7117531734250.486558819510.1237392690740.3811676919730.168174973892-0.327977491441-0.4897713055410.861043718220.1633270685850.1112129769571.07711587511.174633767542.1919575563247.2855780552-44.390626387-72.6599434703
83.49622432507-3.55207339926-0.3326888764163.98411452373-0.7703703104883.37552531886-0.464377738521-0.533998549415-1.23971811667-0.03738945417570.1065205152840.8560942707830.502637857646-0.154595856369-0.2008145957560.6438086856180.124983189243-0.07303380449661.127276074380.8617033828561.6904454896243.6572552931-38.9272892624-76.3810281129
90.244626381023-0.5904753080750.3265532416181.67307276839-0.6659156137380.459122837725-0.0919594284639-0.152426084168-0.802957502915-0.584576780163-0.105473813021-0.09211542578711.232182272770.2675604224410.2203987092361.330754386290.2961980100450.3126443757091.067948884261.048457860532.353027699345.2718886463-49.7706476435-74.3589659378
102.2793153291-0.7492679864530.2339661960343.56330674656-4.022007945028.543221245280.110145182208-0.909293796398-0.964729477481-0.1462009779980.06177918478270.03776636883050.9222819463920.195816815279-0.06235577588361.399892443860.4655574300890.09579463801891.265521422450.6325700613472.1981296331953.6656327816-47.6804645958-80.53260753
115.6830831939-3.172147010393.0070960413.82631322484-1.084976940594.95828623735-0.297810421995-0.05153835431460.0366047762722-0.341638745309-0.1265356227230.00218015872713-0.388488935683-0.221510070448-0.5534906560840.673955484811-0.0724285501161-0.2057087427850.9750405060190.7263316381780.90697841348437.3197368503-26.6634297481-68.7172930762
123.226971306490.2538862108072.436615490930.468279326724-0.5760260998193.145417831170.0728416067321-0.172767625733-0.2380481852760.265739349397-0.0162959492513-0.3560798177120.1831243341790.447786735313-0.1169174039950.6456126619120.222995177884-0.169969418252.165338434180.5926745276561.5958082847360.1815847575-32.8862175701-65.1285413964
131.59448528717-1.03810582280.4408147010530.8096996660440.05016102749350.992240249608-0.201828341726-0.5249531980020.08470770038390.6478438765460.170163646505-0.6750755636230.2426740171520.4584359969560.09747058205220.4746057008560.0907345230606-0.3330066067431.308682741030.7186258495330.94104504962743.8096725856-22.1759121504-65.7779910114
142.00061028585-1.72412664706-2.567572306298.9542475641-2.946627238057.60393573267-0.598315616227-0.3706690331830.569336946080.7643333112680.2470575363570.0339397806916-0.815127465633-0.1801938525410.2432373643390.8698345946660.153036433661-0.2821027616332.12753026670.258561978181.2425227326249.3273851771-21.6034235573-52.9614828877
151.87192639188-1.16944683723-0.2406593776113.50391570826-4.065213255416.47255374813-0.137113828096-0.3289568228940.4685761493920.867424574832-0.213946718287-0.458489458275-0.5971570227760.5835891243240.3188907828790.884312407805-0.248845561575-0.136348473880.8041134214760.2898056468810.93514890978351.5133493577-15.3487094719-63.132321833
163.93593672121-1.526975067313.008807112982.82730055303-2.041404872814.259028684040.127884107060.0542712785595-0.05139924105260.189660028036-0.16732824596-0.2996646525780.1822935109310.391963738493-0.07087459492840.2495116637030.147967513623-0.02191248617780.7418722962710.563892246720.70264303003137.8888584155-19.9190619838-78.9364746291
173.9024711503-2.238811254843.881831151741.83100863983-1.654723860654.42038083532-0.29223526755-0.1697038524960.1854510594940.34357937867-0.143889192868-0.7869989442470.1035184043850.7391221041790.3373515566130.545232160688-0.118361413857-0.1313821441691.294353346050.5489471404980.96190189061649.1350670983-22.0743416665-67.7135498035
184.17675616608-2.306061976171.943872302683.844003087530.6666347267032.07263591281-0.0179367463862-0.317732830734-0.3132535776630.774708600650.283603930621-0.5039660665840.5268184207940.1100416411870.1403007215080.748968699134-0.0155163648577-0.1326140280921.593039058530.7247089506160.96888309209343.0078651649-26.3067848777-57.5687932492
194.70221139667-3.34089343950.4827274164613.65605140015-1.043021064922.3984087390.198519464809-0.136846537391-0.295806066739-0.288983054672-0.134968391442-0.009416598464660.5446644882620.00247541091051-0.1867749833690.9053980653620.104035325225-0.1268746317681.554496824240.9716430026091.4381102287446.0461920572-33.9020201114-60.5901063854
205.20571911622-3.109803687380.5106609473392.528735033290.298406683520.60152593967-0.0931958151342-0.236892430845-0.4304702250790.186122541749-0.148476445467-0.4771649087810.01417080547350.1788312055150.2141622257360.1942208788410.04008334817750.07031070298880.3384258018280.1067946147210.37941305816936.9960478703-5.46149222523-91.76660687
214.7977877396-0.2438603129651.193882197143.79430243723-2.385424563547.25016084494-0.1417570041040.666526391679-0.236634733264-0.747568831817-0.354788310683-0.847520040541-0.034015954140.8839333606090.4119305003290.6049035315840.02438678117430.211326940930.6070590700990.04489914417450.5334555345241.24224799959.11665886687-118.975111058
225.32944471202-0.4563198094981.908585819242.88734134281-2.843166205834.532554263780.08728303710550.203924415859-0.120360610333-0.518796639339-0.425169009804-0.9253440271690.7817666358761.463503900170.3253363467720.5496511349980.1799869713980.2347952645330.6557095464760.08886793318780.66396244374745.72174692411.56752584601-110.925130655
231.273225744860.654610106557-0.2436205126933.93559187574-2.213516401585.7966794001-0.02907457897810.402502631082-0.058646566397-0.246555676958-0.09926803459340.1017507389280.102417510711-0.03378226658880.1031788354960.301433072230.01063218359620.08900475298660.3104951444150.04839124030490.25582974908732.24837251036.18396108225-110.18890213
241.63499731519-0.7871727755640.8852492769484.62697109868-3.241100707216.580850946490.05473539899440.160788654366-0.481592828436-0.919932901312-0.0641102469996-0.2099935587211.114756736740.6888629539620.0009709794933820.7692922990120.1440450577740.2149161499220.4020272840840.05246480398530.46384644754538.981881942-3.6338130148-115.734028416
252.32680881578-0.8582360917562.415113327312.74577901334-2.625726549198.91580262021-0.1695021936680.277273808187-0.173838983528-0.410951152684-0.117298796414-0.3639928792850.1579904967680.1724044861490.296455452670.3451143219050.07334873659140.1551319735030.3557874687950.1116269192960.36174102232936.91126874387.60132158959-111.457522527
266.84688513271-5.072143074296.292482457824.34213694205-4.955403011665.920448552740.02297839038880.658828855929-0.38527908415-1.06628822820.1099549755830.3183440783080.700998747379-0.167865913595-0.1559403978430.753727256079-0.1325023425580.03012458879830.8470860859220.1598812513760.4347938773527.352567773614.387621555-132.952186794
271.61280719851.0135550747-0.9651071887462.21532316802-1.20570987068.137793413350.0174375149464-0.249275739080.4226743112650.5498282984010.3017925661940.53807326209-1.39613353166-1.47546651483-1.159996449820.7557883628950.265720456180.1087574955311.406493911880.5526005541580.49178421298710.504841813435.3639277734-132.071187828
283.02901503821-0.3974320362850.5516426988768.379886740330.555303848876.177731970320.2120824348430.2750500280730.259702283966-0.2752250386760.136289567379-1.22475097893-0.495175085589-0.231762208573-0.2900196229010.47101031714-0.1016560838480.1036486339580.6307770906670.1532328268340.48557472476926.032013506829.9572487627-133.957628429
293.424776368911.06079326920.3647716882071.82508853535-0.3417154139865.89407590377-0.08007935562410.0313471191579-0.492803573109-0.01595862959540.2135565848320.02242571217020.772735880694-0.47657063994-0.1032371848620.519462933818-0.09994573957050.09729120852530.7766236127070.2160826049270.41309015086620.194405656322.184053209-130.07809926
304.53669415771-0.473901483062-1.19522763325.09106774035-0.4948144523932.29690338605-0.1676275385220.5123552701030.4938118675090.1817264200290.337454218156-0.365844802524-1.66063923292-0.965020439253-0.03440505273471.04966146550.1704413736120.2341849730030.8003529143780.1522167735780.59048073443723.01519146238.998829567-136.480385513
316.073355347290.4568489397681.994139574414.54411614993-0.384751556288.95713536286-0.2408491435810.19407780473-0.0167296571816-0.496572632741-0.266754512971-0.335799864387-0.185253041445-0.9742639492690.1767575373170.6813063731590.01302853596650.1246498671810.8360426944420.2352919889220.25845841789221.155010629729.5332122836-144.175122024
321.7024542244-1.10958777047-0.2572576030934.21938194217-0.8389595814982.5917241101-0.0130563437963-0.09021302951040.2168848013850.030145865425-0.174089083588-0.4806632-0.2576115054260.2227132997140.17155262660.202543520338-0.04332108234260.008304373995740.3454924055910.07457308286570.30126382465731.860868280520.1773047309-97.3182013622
332.299859701270.2821388001530.4138402085652.60117498350.04346627554134.08331781348-0.2420302728260.09059130866890.215961910787-0.1138031253640.3189373395530.281693079465-0.175675334447-0.702145121622-0.07966687674040.404834440394-0.004974340412590.04374833223610.8171919097850.2012182156710.41428005834213.322656919729.1666670946-119.624716554
344.26221372430.3745921887480.2715592424052.80809899207-1.270662085741.34805608791-0.03467583654640.501909429378-0.0133902365252-0.1706048413190.00241169711021-0.203523455001-0.2894192423140.4861584683930.03688688959420.226477002624-0.1089263939420.04748055778970.505214859012-0.02344633175510.1765325346354.74855733107-39.1587199633-44.8217324211
356.99748833671.444641453180.7789101498242.70461932439-0.05287885306630.103700000620.1557595996261.00620378773-0.372142235383-0.4371250234560.0650585332032-0.599638420288-0.2060323309630.64256447046-0.2005768308720.208835163166-0.1435137153770.09390158640411.03481341223-0.0236189640220.42808834734615.3964497749-43.1462776375-48.3815468879
368.20866218541-1.5175444611-0.6836025773842.25704698461-0.240295049231.06516919830.3093372985090.250322391609-0.479134989851-0.147250762304-0.107694137432-0.128766739048-0.077877503840.338965157039-0.195777399560.206462256715-0.0539052094990.0232570960060.448701935257-0.04970601774840.242860783141.22386910564-49.8277761856-43.8795366248
375.369854998770.5955823153253.307289227671.75298971942-0.08561434905094.33252432667-0.0627362388052-0.1493185745460.1563702114650.01195105220760.1023613754520.172039143078-0.387114832856-0.0116953173748-0.119369137560.263985308331-0.05988089987860.05421764231910.359999031496-0.006891719171350.203088966004-6.7505935393-40.4255653183-41.9980959813
384.972372277643.133011678863.085295931952.958838193362.326299827472.409817664970.312963189703-0.7763995456860.2096854130930.753428247363-0.163536026785-0.0586932315266-0.04938733721470.0899999217681-0.2736716618660.412992832282-0.1511961039380.06839431638090.632361844827-0.03997758050030.198316083784.13877509295-36.6090074572-28.2156352481
393.44495544949-0.7909211176361.149782067282.20510607718-1.603957621195.46191287458-0.0321595259192-0.1995586129370.3592337838150.408415764457-0.1245316149160.183061126654-0.5033119231370.212185264330.2189219165060.253056633601-0.08620047178870.07825360100130.372786935992-0.1148160718630.195658598099-7.89508811293-38.9007833049-30.4901701798
408.012533193440.8301446511341.158694527082.1856004806-0.3572292572861.411155139540.257751467377-0.663629223765-0.2596513455660.1954696049650.0126949422837-0.19292228939-0.1306437929960.193142501841-0.2205983329880.260491965807-0.0946465249980.03204697773630.34866373056-0.03795759565360.160368328013-4.76985999799-47.6530812698-28.7912169683
410.765488002634-0.03424234775660.07445634878243.80596418749-0.7475785546080.838162569526-0.3721247879970.5336755909090.3825093641250.00961753908738-0.230035991205-0.798638089372-0.4490681888990.6316974000110.04703792701110.391041649888-0.384312500571-0.198496788980.8865402047930.03698776088190.50958336204120.1221283943-34.6419381522-34.2181121258
421.27629487007-1.38152866382-0.7253027614334.80323034495-1.386038994871.83990358985-0.2495310793650.6281659282241.04441638061-0.6981706005260.1975412784780.127666132952-1.749504080820.08029823632520.1788968056612.40326938108-0.718903886933-0.5802994857671.019520233630.3033466339911.29037996419.19418318325-1.87949844509-48.1301131395
434.7697655012-2.203459930151.522302215718.19244379042-1.456576913164.74425066294-0.19334433544-0.1419555001651.095506702560.854635495220.0763651600937-0.0477008098912-1.71798114693-0.1443069004990.1736814538651.37481522513-0.37026234006-0.1279968340240.6358620018250.1258329051840.6941904170849.94329009787-12.5351184729-37.1442313439
443.81336294970.4588097889090.7535208246634.62955411230.7009369839273.73795636851-0.349262457393-0.305261298110.9667615175310.542169166696-0.1670833733170.421514885979-1.30670885247-0.06280083929740.3689628193751.09280922871-0.292529705024-0.08891832888330.578444130418-0.04333542950610.6664310391266.24707514428-12.7611951085-41.6983327539
450.9694200460530.542678410453-0.3475338226040.303289059631-0.191988416760.120393786486-0.25462815625-0.2903965388221.483156000430.363113881611-0.01868553489570.191276299691-1.05737199407-0.1125895608950.2260302985122.50963975996-0.295260054568-0.6084919727340.669784429036-0.005563355468491.309678411257.53848448478-0.730841118321-40.2767929568
462.0607385413-0.438670687023-0.1156043883990.257313529705-0.1245645926760.141525903693-0.4341576939410.652863772581.01057569524-0.639364939750.306763216453-0.0798493445913-1.210924307160.3918172948270.3046908372162.09951391675-0.838633215486-0.4608405486331.000721669860.1935269832770.96153542396317.212137344-6.40391867017-36.4876903415
473.42333900758-0.0553087169543-1.501539490832.95996086303-1.174681651374.79969471573-0.41755026869-0.0628833365465-0.003054472739060.3290861331360.1759849097830.345552085147-0.113857352487-0.07309216626410.06625649868660.727057209744-0.1868128148740.04639576164690.6496204177770.2204705712610.45382041894-1.76249080141-22.1137410035-51.1517310228
480.2327337642720.507328819434-0.5951447037311.24294688259-1.606936205912.195955734880.02260989974270.1620835294160.703670287747-0.225366537224-0.0731108300985-0.757128415127-0.5240089524520.5568635422850.004059795433070.803374666733-0.857257222332-0.0374877164871.351370298320.5094916993180.83239137691920.0172635301-14.815011639-57.8504380911
490.6319190304110.396553323096-1.31923727882.06050536253-1.282062555042.89435353570.08095710063410.7261324183210.335997026313-0.182293520192-0.0542688749687-0.0734393294328-0.3330731121010.373717384285-0.142729177550.52162216726-0.262168810786-0.007677472164630.7887019524730.2094427994950.3695055247653.65487168944-25.3762483658-56.6422545297
505.75267593889-4.229161632852.247881267696.740327153131.156620874863.05311642592-0.3500511121980.241632805997-0.185162248867-0.7680462020150.2386506575810.1603020875420.358102112753-0.363829427767-0.006609517324530.674221807561-0.2599254886680.1064981916021.177219421340.3469402137860.5200912537796.21817564679-22.1367917355-69.9492183793
514.10929525956-0.7675162907752.385202834988.5044966853-3.694121875422.756476460220.05749147077430.9241091081730.0256155840698-1.38206784591-0.215846151696-0.7167067995970.9957730511820.9738217536530.187888262490.685077627365-0.1431179176860.1668367584811.026072966960.05667343775740.46883381013810.2796214476-30.9139084681-62.7587674959
522.095342596822.14823276366-2.473312229965.23696355402-3.882064909233.57953198627-0.01304674225470.2997095661260.269580010816-0.166644830462-0.109862787215-0.401813993832-0.5353979217910.9456617811460.1727869040060.499687755804-0.3457945305620.01374887705810.8377353161970.07328033747370.3217282637816.98552055092-24.7765810868-54.1782225499
538.79346495983.93114886154-6.512063151947.33890520197-5.177574676765.74286045943-0.5168902269250.7169621249080.14461076929-0.5059652044710.5483178006280.382553879745-0.1510404750240.1543479681590.03002977702560.467418179543-0.194315807893-0.07998534818390.8795601696490.09559718945710.3553200225451.59653899992-21.2722295913-62.5852160071
548.551629003683.26860703871-3.645613984952.459174982091.510450313548.857443103190.1367096709530.7177983895851.57306925157-0.6085052696650.5358470734590.869009132905-0.740022275326-0.879899230581-0.5885644530310.554920787014-0.0609206244813-0.02395852630330.4696866536760.2522628434910.707670945849-10.0540196408-24.2894787331-58.5678556548
557.447884992532.656931730580.7323353507956.07001894647-0.7728932966716.913563016590.268516214114-0.365423800290.4257051000690.509413152941-0.396575710826-0.374923279019-0.9474913750350.7712770924470.1414496871541.06980791148-0.3786189960310.057407287690.8099419991130.4646891672220.6125700472865.54442524698-12.5675888826-58.5821418013
560.384855217490.297556068860.03172737169750.292471556920.005021622106420.00707203305629-0.110272825387-0.09570999166810.00303399631547-0.02949890453790.0170789793362-0.01737594638810.0245042704582-0.252130053990.03083350259760.203835800976-0.04362845026610.02681459014840.360623731174-0.07008580693590.1740550501081.54725284488-49.3829166512-36.2658497701
571.97162076769-0.3597350720940.4302891066943.66844299079-2.030370683694.17523869515-0.0658137592635-0.416820363663-0.3885966173920.8515969098850.0768855355825-0.6067603115640.4004276866990.213330725850.02328433197370.588302660280.028950596134-0.1543240382780.5722644646070.02403191088890.405703201146.20429395596-67.5242374839-17.765892834
582.01271541879-0.535324126779-0.5762835956623.91720596987-2.256601402563.35220484583-0.01262996997290.0218096740433-0.405012316770.1692448469560.3371634353940.2274251722580.76832302961-0.769136992861-0.318145129952.60568600213-0.346655298234-0.2374324577411.59665638830.5649126528731.49876107078-6.57076357687-99.3666466649-6.76633057458
593.379065847070.139560982948-0.5065467713124.41197321359-1.254517180796.589932593570.256689060724-0.506306967112-0.1812776062850.395347977246-0.01310958876780.4025126276620.401785183733-0.167966545094-0.2861248322941.748401694280.143208479391-0.07553698989821.463450221150.6229725854991.195019402-5.40746217393-90.7580409238-7.35920143675
600.349234769211-1.00059047903-0.001451498609544.05064657411-2.591264868426.012660230360.0152603626581-0.303735625407-0.3593155964520.0346746592923-0.0882805739239-0.260119383071.00841546814-0.16129876606-0.09672129410873.06521578135-0.240901546866-0.8947895252992.076801606950.7265980283311.95546962352-2.1958890795-104.835512689-3.76847856286
612.438197471382.052407244980.08631528760585.551895937150.07851328529382.31160215193-0.0422752161662-0.0169644225523-0.483825840661-0.0603547928543-0.0078099978519-0.470300203280.4148542315640.1671299199310.08203606297430.2151101766530.06449954971490.0308174752530.359903241327-0.07284493616790.360335574505-2.8096795117-74.8652585758-39.1207221983
622.805400044181.124540854660.2729730491844.81302941566-2.086362308294.179534039210.655499951243-1.24195173332-0.3363874518770.830453937097-0.1737765106130.3405543256960.51559900354-1.44825168269-0.39492690251.38049782913-0.228334937680.123030409941.437015064350.2864336667870.923395583249-15.507679316-93.4442054114-17.6624528124
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 56 )
2X-RAY DIFFRACTION2chain 'A' and (resid 57 through 84 )
3X-RAY DIFFRACTION3chain 'A' and (resid 85 through 103 )
4X-RAY DIFFRACTION4chain 'A' and (resid 104 through 118 )
5X-RAY DIFFRACTION5chain 'A' and (resid 119 through 137 )
6X-RAY DIFFRACTION6chain 'A' and (resid 138 through 185 )
7X-RAY DIFFRACTION7chain 'A' and (resid 186 through 219 )
8X-RAY DIFFRACTION8chain 'A' and (resid 220 through 242 )
9X-RAY DIFFRACTION9chain 'A' and (resid 243 through 263 )
10X-RAY DIFFRACTION10chain 'A' and (resid 264 through 276 )
11X-RAY DIFFRACTION11chain 'B' and (resid 1 through 11 )
12X-RAY DIFFRACTION12chain 'B' and (resid 12 through 19 )
13X-RAY DIFFRACTION13chain 'B' and (resid 20 through 41 )
14X-RAY DIFFRACTION14chain 'B' and (resid 42 through 46 )
15X-RAY DIFFRACTION15chain 'B' and (resid 47 through 51 )
16X-RAY DIFFRACTION16chain 'B' and (resid 52 through 61 )
17X-RAY DIFFRACTION17chain 'B' and (resid 62 through 71 )
18X-RAY DIFFRACTION18chain 'B' and (resid 72 through 90 )
19X-RAY DIFFRACTION19chain 'B' and (resid 91 through 99 )
20X-RAY DIFFRACTION20chain 'C' and (resid 1 through 9 )
21X-RAY DIFFRACTION21chain 'D' and (resid 0 through 18 )
22X-RAY DIFFRACTION22chain 'D' and (resid 19 through 37 )
23X-RAY DIFFRACTION23chain 'D' and (resid 38 through 57 )
24X-RAY DIFFRACTION24chain 'D' and (resid 58 through 91 )
25X-RAY DIFFRACTION25chain 'D' and (resid 92 through 120 )
26X-RAY DIFFRACTION26chain 'D' and (resid 121 through 134 )
27X-RAY DIFFRACTION27chain 'D' and (resid 135 through 147 )
28X-RAY DIFFRACTION28chain 'D' and (resid 148 through 168 )
29X-RAY DIFFRACTION29chain 'D' and (resid 169 through 193 )
30X-RAY DIFFRACTION30chain 'D' and (resid 194 through 207 )
31X-RAY DIFFRACTION31chain 'D' and (resid 208 through 218 )
32X-RAY DIFFRACTION32chain 'E' and (resid 3 through 136 )
33X-RAY DIFFRACTION33chain 'E' and (resid 137 through 257 )
34X-RAY DIFFRACTION34chain 'F' and (resid 1 through 37 )
35X-RAY DIFFRACTION35chain 'F' and (resid 38 through 56 )
36X-RAY DIFFRACTION36chain 'F' and (resid 57 through 84 )
37X-RAY DIFFRACTION37chain 'F' and (resid 85 through 103 )
38X-RAY DIFFRACTION38chain 'F' and (resid 104 through 118 )
39X-RAY DIFFRACTION39chain 'F' and (resid 119 through 137 )
40X-RAY DIFFRACTION40chain 'F' and (resid 138 through 162 )
41X-RAY DIFFRACTION41chain 'F' and (resid 163 through 185 )
42X-RAY DIFFRACTION42chain 'F' and (resid 186 through 206 )
43X-RAY DIFFRACTION43chain 'F' and (resid 207 through 219 )
44X-RAY DIFFRACTION44chain 'F' and (resid 220 through 242 )
45X-RAY DIFFRACTION45chain 'F' and (resid 243 through 262 )
46X-RAY DIFFRACTION46chain 'F' and (resid 263 through 276 )
47X-RAY DIFFRACTION47chain 'G' and (resid 1 through 11 )
48X-RAY DIFFRACTION48chain 'G' and (resid 12 through 19 )
49X-RAY DIFFRACTION49chain 'G' and (resid 20 through 41 )
50X-RAY DIFFRACTION50chain 'G' and (resid 42 through 46 )
51X-RAY DIFFRACTION51chain 'G' and (resid 47 through 51 )
52X-RAY DIFFRACTION52chain 'G' and (resid 52 through 77 )
53X-RAY DIFFRACTION53chain 'G' and (resid 78 through 83 )
54X-RAY DIFFRACTION54chain 'G' and (resid 84 through 90 )
55X-RAY DIFFRACTION55chain 'G' and (resid 91 through 99 )
56X-RAY DIFFRACTION56chain 'H' and (resid 1 through 9 )
57X-RAY DIFFRACTION57chain 'I' and (resid 0 through 134 )
58X-RAY DIFFRACTION58chain 'I' and (resid 135 through 165 )
59X-RAY DIFFRACTION59chain 'I' and (resid 166 through 191 )
60X-RAY DIFFRACTION60chain 'I' and (resid 192 through 218 )
61X-RAY DIFFRACTION61chain 'J' and (resid 3 through 132 )
62X-RAY DIFFRACTION62chain 'J' and (resid 133 through 257 )

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