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- PDB-8eb2: Structure of HLA-A*02:01 in complex with NY-ESO-1 peptide and PA2... -

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Basic information

Entry
Database: PDB / ID: 8eb2
TitleStructure of HLA-A*02:01 in complex with NY-ESO-1 peptide and PA2.1 Fab
Components
  • Beta-2-microglobulin
  • HLA-A*02:01 alpha chain
  • NY-ESO-1 peptide
  • PA2.1 Fab Heavy Chain
  • PA2.1 Fab Light Chain
KeywordsIMMUNE SYSTEM / Complex / Fab / antibody / MHC class I
Function / homology
Function and homology information


antigen processing and presentation of peptide antigen via MHC class I / negative regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / transferrin transport / cellular response to iron ion / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / peptide antigen assembly with MHC class II protein complex ...antigen processing and presentation of peptide antigen via MHC class I / negative regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / transferrin transport / cellular response to iron ion / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / peptide antigen assembly with MHC class II protein complex / lumenal side of endoplasmic reticulum membrane / cellular response to iron(III) ion / MHC class II protein complex / negative regulation of forebrain neuron differentiation / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / regulation of iron ion transport / regulation of erythrocyte differentiation / HFE-transferrin receptor complex / response to molecule of bacterial origin / MHC class I peptide loading complex / T cell mediated cytotoxicity / positive regulation of T cell cytokine production / antigen processing and presentation of endogenous peptide antigen via MHC class I / antigen processing and presentation of exogenous peptide antigen via MHC class II / positive regulation of immune response / MHC class I protein complex / positive regulation of T cell activation / peptide antigen binding / positive regulation of receptor-mediated endocytosis / negative regulation of neurogenesis / cellular response to nicotine / positive regulation of T cell mediated cytotoxicity / multicellular organismal-level iron ion homeostasis / specific granule lumen / phagocytic vesicle membrane / recycling endosome membrane / Interferon gamma signaling / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / negative regulation of epithelial cell proliferation / MHC class II protein complex binding / Modulation by Mtb of host immune system / late endosome membrane / sensory perception of smell / positive regulation of cellular senescence / tertiary granule lumen / DAP12 signaling / T cell differentiation in thymus / negative regulation of neuron projection development / ER-Phagosome pathway / protein refolding / early endosome membrane / protein homotetramerization / amyloid fibril formation / intracellular iron ion homeostasis / learning or memory / immune response / endoplasmic reticulum lumen / Amyloid fiber formation / Golgi membrane / lysosomal membrane / external side of plasma membrane / focal adhesion / Neutrophil degranulation / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / cell surface / endoplasmic reticulum / Golgi apparatus / protein homodimerization activity / extracellular space / extracellular exosome / extracellular region / metal ion binding / identical protein binding / membrane / plasma membrane / cytosol
Similarity search - Function
MHC class I, alpha chain, C-terminal / MHC_I C-terminus / MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / 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 class I, alpha chain, C-terminal / MHC_I C-terminus / MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / 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 / Immunoglobulins / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Beta-2-microglobulin / HLA class I antigen
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.9 Å
AuthorsJette, C.A. / West, A.P.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: Mol Ther Oncolytics / Year: 2022
Title: HLA-A∗02-gated safety switch for cancer therapy has exquisite specificity for its allelic target antigen.
Authors: Mock, J.Y. / Winters, A. / Riley, T.P. / Bruno, R. / Naradikian, M.S. / Sharma, S. / Jette, C.A. / Elshimali, R. / Gahrs, C. / Toledo-Warshaviak, D. / West Jr., A.P. / Kamb, A. / Hamburger, A.E.
History
DepositionAug 30, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 30, 2022Provider: repository / Type: Initial release
Revision 1.1Oct 25, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_asym_id / _struct_ncs_dom_lim.beg_auth_comp_id ..._struct_ncs_dom_lim.beg_auth_asym_id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_auth_seq_id / _struct_ncs_dom_lim.end_auth_asym_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_auth_seq_id
Revision 1.2Jan 31, 2024Group: Structure summary / Category: audit_author / Item: _audit_author.name
Revision 1.3Nov 13, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: HLA-A*02:01 alpha chain
B: Beta-2-microglobulin
C: NY-ESO-1 peptide
D: HLA-A*02:01 alpha chain
E: Beta-2-microglobulin
F: NY-ESO-1 peptide
G: HLA-A*02:01 alpha chain
H: Beta-2-microglobulin
I: NY-ESO-1 peptide
J: PA2.1 Fab Heavy Chain
L: PA2.1 Fab Light Chain
K: PA2.1 Fab Heavy Chain
M: PA2.1 Fab Light Chain
N: PA2.1 Fab Heavy Chain
O: PA2.1 Fab Light Chain


Theoretical massNumber of molelcules
Total (without water)277,75815
Polymers277,75815
Non-polymers00
Water00
1
A: HLA-A*02:01 alpha chain
B: Beta-2-microglobulin
C: NY-ESO-1 peptide
K: PA2.1 Fab Heavy Chain
M: PA2.1 Fab Light Chain


Theoretical massNumber of molelcules
Total (without water)92,5865
Polymers92,5865
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
D: HLA-A*02:01 alpha chain
E: Beta-2-microglobulin
F: NY-ESO-1 peptide
J: PA2.1 Fab Heavy Chain
L: PA2.1 Fab Light Chain


Theoretical massNumber of molelcules
Total (without water)92,5865
Polymers92,5865
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
G: HLA-A*02:01 alpha chain
H: Beta-2-microglobulin
I: NY-ESO-1 peptide
N: PA2.1 Fab Heavy Chain
O: PA2.1 Fab Light Chain


Theoretical massNumber of molelcules
Total (without water)92,5865
Polymers92,5865
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)116.800, 148.790, 199.570
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
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and resid 1 through 274)
d_2ens_1chain "D"
d_3ens_1(chain "G" and resid 1 through 274)
d_1ens_2(chain "B" and (resid 0 through 98 or (resid 99...
d_2ens_2chain "E"
d_3ens_2chain "H"
d_1ens_3chain "C"
d_2ens_3chain "F"
d_3ens_3chain "I"
d_1ens_4chain "J"
d_2ens_4chain "K"
d_3ens_4chain "N"
d_1ens_5(chain "L" and (resid 1 through 9 or (resid 10...
d_2ens_5(chain "M" and (resid 1 through 9 or (resid 10...
d_3ens_5(chain "O" and (resid 1 through 37 or resid 39 through 217))

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1GLYGLYTRPTRPAA1 - 2741 - 274
d_21ens_1GLYGLYTRPTRPDD1 - 2741 - 274
d_31ens_1GLYGLYTRPTRPGG1 - 2741 - 274
d_11ens_2METMETMETMETBB0 - 991 - 100
d_21ens_2METMETMETMETEE0 - 991 - 100
d_31ens_2METMETMETMETHH0 - 991 - 100
d_11ens_3SERSERVALVALCC1 - 91 - 9
d_21ens_3SERSERVALVALFF1 - 91 - 9
d_31ens_3SERSERVALVALII1 - 91 - 9
d_11ens_4GLNGLNLYSLYSJJ1 - 2151 - 215
d_21ens_4GLNGLNLYSLYSKL1 - 2151 - 215
d_31ens_4GLNGLNLYSLYSNN1 - 2151 - 215
d_11ens_5ASPASPTYRTYRLK1 - 371 - 37
d_12ens_5GLUGLUGLYGLYLK39 - 21739 - 217
d_21ens_5ASPASPTYRTYRMM1 - 371 - 37
d_22ens_5GLUGLUGLYGLYMM39 - 21739 - 217
d_31ens_5ASPASPTYRTYROO1 - 371 - 37
d_32ens_5GLUGLUGLYGLYOO39 - 21739 - 217

NCS ensembles :
ID
ens_1
ens_2
ens_3
ens_4
ens_5

NCS oper:
IDCodeMatrixVector
1given(0.988779233665, 0.147693558135, -0.0224107107817), (-0.0842755299767, 0.675377464037, 0.732641055442), (0.123342053329, -0.722531586823, 0.680246164211)0.865216310745, -71.9869585355, 43.2444647056
2given(-0.999294353478, 0.0121628700616, 0.0355367373257), (-0.018733772247, 0.658642666115, -0.752222629379), (-0.0325551975157, -0.75235756324, -0.65795004077)-228.212716842, -19.0185655564, 66.5895966799
3given(0.988993870426, 0.147579185967, -0.0105597409587), (-0.0925871271434, 0.672976519209, 0.733846188572), (0.115406880849, -0.724791686254, 0.679233585293)0.70817554652, -73.1216883782, 42.0502464497
4given(-0.999011219965, 0.0154631464527, 0.0416830119512), (-0.0210719017158, 0.660881268631, -0.750194590577), (-0.0391478906408, -0.750331153474, -0.659901964525)-228.079829857, -19.4192197039, 65.4931859767
5given(0.992291021541, 0.120721595792, -0.0280147260862), (-0.0600898779512, 0.666382532411, 0.743184719343), (0.108386969401, -0.73577212288, 0.668499549781)1.6331202791, -68.5492486629, 41.2063188915
6given(-0.996537647779, 0.0693395500006, 0.0458774821138), (0.0089514748204, 0.63806325823, -0.769931912312), (-0.0826594680477, -0.766855465719, -0.636474749726)-228.578970549, -14.7357685252, 59.2273913773
7given(0.996318035668, 0.0088448209805, 0.085276848817), (0.0621794598453, 0.61025796979, -0.789758776514), (-0.0590261516252, 0.792153381265, 0.607461055521)-5.3558421452, 68.0656932755, 23.9426710308
8given(-0.998975843252, -0.04390095273, -0.0109531250141), (0.0178194867104, -0.159212673191, -0.987083477011), (0.0415900287515, -0.986267727873, 0.159831906901)-227.32220923, 3.22082604875, 11.1535880101
9given(0.996124188358, 0.000977983294363, 0.0879525151272), (0.0695294456527, 0.603688336275, -0.794182629395), (-0.0538726048726, 0.797219816734, 0.601280555357)-5.6823262091, 68.5391322519, 24.9265722714
10given(-0.999269272002, -0.0370406025902, -0.00942951703431), (0.0154868107172, -0.166824034723, -0.985865051684), (0.0349439655099, -0.985290685635, 0.167275772531)-227.160507169, 2.63244931076, 10.0284377712

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Components

#1: Protein HLA-A*02:01 alpha chain / HLA class I antigen / HLA class I histocompatibility antigen / HLA class I histocompatibility ...HLA class I antigen / HLA class I histocompatibility antigen / HLA class I histocompatibility antigen A alpha chain / A alpha chain / MHC class I antigen / MHC class I protein / MHC class I protein (HLA-A)


Mass: 31854.203 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-A, HLA / Cell line (production host): HEK293 / Production host: Homo sapiens (human) / References: UniProt: Q53Z42
#2: Protein Beta-2-microglobulin


Mass: 11879.356 Da / Num. of mol.: 3 / Fragment: UNP residues 21-119
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: B2M, CDABP0092, HDCMA22P / Cell line (production host): HEK293 / Production host: Homo sapiens (human) / References: UniProt: P61769
#3: Protein/peptide NY-ESO-1 peptide


Mass: 1090.335 Da / Num. of mol.: 3 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)
#4: Antibody PA2.1 Fab Heavy Chain


Mass: 23728.516 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#5: Antibody PA2.1 Fab Light Chain


Mass: 24033.703 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
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: 3.12 Å3/Da / Density % sol: 60.6 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop / Details: 0.2M L-Proline, 0.1M HEPES pH 7.5, 13% PEG3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 0.98 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Apr 1, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.98 Å / Relative weight: 1
ReflectionResolution: 2.9→49.6 Å / Num. obs: 145809 / % possible obs: 99.12 % / Redundancy: 6.7 % / Biso Wilson estimate: 76.85 Å2 / CC1/2: 0.99 / Net I/σ(I): 7.19
Reflection shellResolution: 2.9→3.01 Å / Mean I/σ(I) obs: 0.9 / Num. unique obs: 7620 / CC1/2: 0.381 / % possible all: 95.2

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Processing

Software
NameVersionClassification
Cootmodel building
PHENIX1.19.1_4122refinement
PHASERphasing
XDSdata reduction
Aimlessdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1S9X, 3HC0

1s9x

3hc0


Resolution: 2.9→49.59 Å / SU ML: 0.5886 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 33.5291
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2844 3749 2.57 %
Rwork0.2394 142060 -
obs0.2406 145809 98.2 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 91.2 Å2
Refinement stepCycle: LAST / Resolution: 2.9→49.59 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19374 0 0 0 19374
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.009419875
X-RAY DIFFRACTIONf_angle_d1.178626993
X-RAY DIFFRACTIONf_chiral_restr0.06222902
X-RAY DIFFRACTIONf_plane_restr0.00973472
X-RAY DIFFRACTIONf_dihedral_angle_d15.34257172
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.806417036139
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.694195936429
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.583890034758
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.700929502331
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.444967079366
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.565955606784
ens_4d_2JX-RAY DIFFRACTIONTorsion NCS0.770994661484
ens_4d_3JX-RAY DIFFRACTIONTorsion NCS1.043456766
ens_5d_2KX-RAY DIFFRACTIONTorsion NCS0.677249956591
ens_5d_3KX-RAY DIFFRACTIONTorsion NCS0.756939343847
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.9-2.940.51771120.54824103X-RAY DIFFRACTION77.03
2.94-2.980.53321340.49985112X-RAY DIFFRACTION94.49
2.98-3.020.52061360.44365157X-RAY DIFFRACTION97.05
3.02-3.060.42191400.41045295X-RAY DIFFRACTION98.16
3.06-3.110.39311370.40315225X-RAY DIFFRACTION98.24
3.11-3.160.36971410.36855385X-RAY DIFFRACTION99
3.16-3.210.41311370.35055228X-RAY DIFFRACTION98.82
3.21-3.260.3461450.3315323X-RAY DIFFRACTION99.02
3.26-3.320.35271370.3275318X-RAY DIFFRACTION98.84
3.32-3.390.33691360.3165289X-RAY DIFFRACTION98.76
3.39-3.460.34131400.31285271X-RAY DIFFRACTION98.42
3.46-3.530.38861430.30845324X-RAY DIFFRACTION99.65
3.53-3.610.33411380.31135364X-RAY DIFFRACTION99.85
3.61-3.70.29351460.26485366X-RAY DIFFRACTION99.78
3.7-3.80.34191400.24755317X-RAY DIFFRACTION99.85
3.8-3.920.31311380.24455361X-RAY DIFFRACTION99.82
3.92-4.040.31511430.22465366X-RAY DIFFRACTION99.93
4.04-4.190.24381450.22075317X-RAY DIFFRACTION99.76
4.19-4.350.2771390.20425325X-RAY DIFFRACTION99.73
4.35-4.550.23261430.19355286X-RAY DIFFRACTION98.66
4.55-4.790.23621390.1785357X-RAY DIFFRACTION99.76
4.79-5.090.23931480.17745371X-RAY DIFFRACTION99.96
5.09-5.480.25411410.1835303X-RAY DIFFRACTION99.67
5.48-6.030.20871340.19535366X-RAY DIFFRACTION99.82
6.03-6.910.25911400.21615315X-RAY DIFFRACTION99
6.91-8.690.22881360.1925339X-RAY DIFFRACTION99.93
8.69-49.590.19961410.16685277X-RAY DIFFRACTION98.29
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)
10.3608585738210.1629777627630.1758984383170.3710698439960.05349135898450.591527053196-0.0427151958092-0.02087785953440.029970298375-0.0516134093506-0.105729192423-0.0569444211301-0.0743049184547-0.0548639203225-4.09587682653E-60.600899239367-0.08157232467160.002178389845860.429099594839-0.0113606616340.494694387386-148.5484637882.216954693226.31772280352
20.1473572918310.0112757784461-0.03955407318510.274089529529-0.188715949560.2950005430110.112654566765-0.117567920711-0.135790953201-0.0777085948202-0.143584039904-0.4991467368640.04169207620690.06315545719240.001086181927850.5464442699860.03067783610450.04253627104580.536144221140.04026656690860.454242974922-141.7060014-31.786385681613.0810196818
30.6268619021-0.143987912159-0.3657259720140.2685802187420.07165004855320.256079675644-0.0952571960473-0.0459048173545-0.06387844903580.008652151909110.09968486632340.204134451284-0.0777279165351-0.1188322592580.0002475619094460.5460631832550.02602076577150.02770874325520.510257092341-0.0618040136410.477009872091-160.582288901-19.841261656516.8022029551
40.619094030101-0.0233990022975-0.1969741228680.2867461939840.1613498132760.516363856963-0.0619607934727-0.0980975450351-0.006743111221070.0158254245556-0.05867750445760.08398645884830.04506894182630.016848307094-0.0002128477917510.496025407089-0.00714334516768-0.01514183940250.478771737507-0.009595529446950.385676943332-145.483858503-53.248155937828.413748428
50.136204700986-0.0289369411815-0.1106662494320.1373375217110.103900315420.1770359404050.115862021766-0.645095641836-0.712435918647-0.150270584494-0.164210823155-0.1120066597440.6138656235150.0270993670802-0.06564042836751.060052668450.06807133217640.01655318317311.143292845160.4403430038550.899402501142-144.889470767-73.155747819457.6527364593
60.194115038468-0.00570788689312-0.102735806060.304837480571-0.05004243756790.2031252644690.0323168788891-0.277447138315-0.00202223657229-0.00841066382582-0.07754518934340.2851644034580.194350623522-0.462804626221-6.59271617818E-50.585867785397-0.09389922432330.130394009940.8700914699470.04085419548590.644193137783-161.217501638-59.260122095749.3035436452
70.442242687185-0.1929698482510.3046640935680.3933826266180.1107905588090.468981048298-0.1336305788570.4392330856070.500168913569-0.05653117524270.00600995808823-0.0558099749633-0.2722815652130.41416591145-0.000637319339420.685271915855-0.0529212244285-0.1163251313250.658325673001-0.04735258933190.784836964432-79.5617946291-19.629341180765.6084107222
80.205166295547-0.10926783132-0.009576579760110.366111960488-0.4382977115330.9826357041740.184484305394-0.00545301724252-0.1524691981370.1622094163630.08892439293270.620266832656-0.2868336216530.02847351959520.06176566925710.761313802025-0.0518877317342-0.05033492600080.415603145316-0.0247585742740.699724027086-86.4758187983-46.93968343486.4789038523
90.152046479218-0.00108950030603-0.1175728163030.04258011710470.03874242991020.3113936619950.09852356144270.348920631282-0.186019233574-0.315344888935-0.108209278441-0.04880051157430.0815685226510.2598553039-0.0005804624886710.7054233653190.0527782793637-0.1045997160430.723364144544-0.1584701522810.875512400165-67.2483430376-41.741835105775.5688472349
100.322284126241-0.00495309954868-0.2194961209220.43005166288-0.07031573304420.335788085062-0.0126016469656-0.4280182355660.0243964446874-0.05048521737840.08121073144560.260689991465-0.0836757990118-0.004047712006220.006680493786910.531710129921-0.0267440595659-0.05125973887750.612693308266-0.04766397433830.33022151236-108.800432254-46.711280579637.4945813322
110.257038802154-0.0951817403390.0135102115804-0.006674192213820.01121761206590.184394825546-0.208319868528-0.2600645952970.813936197572-0.163377855238-0.1880906018830.0363842230496-0.336071798027-0.270138317844-0.001293269947370.551212582398-0.0408631600037-0.1003603836860.659685435795-0.1441437702720.70911634947-79.3466266237-33.667350485122.0112834347
120.223034708127-0.217989292496-0.2428757190910.8242022715460.6872873949960.941927660505-0.0779339296447-0.278527060277-0.534411533132-0.0941602623157-0.476042030845-0.2767697014270.1102839617460.130359057722-0.2751246185190.622841765672-0.0456047661561-0.0136503071160.6250971273950.3295224179880.747860865028-110.966310823.1895973657416.123854164
130.0650739646258-0.055073452353-0.04974293963650.06755439573390.0461987061430.09380276233340.204484148094-1.253596188440.0672819729337-0.02520933121560.0646199457101-0.471980734349-0.09323054232550.08315340928670.007925630220830.811941581064-0.15949534497-0.2292495681951.299799854860.1679814454481.12853709696-82.835343587425.197490266515.3428720946
140.2496309908720.0558740143-0.03009627096980.2111401408240.3292242296870.5713510690420.0394972266998-0.206713489823-0.3595207738860.07890492911710.04555141915330.151115494460.056483884941-0.0816158411007-0.0007065971710430.4320526491730.01616029341740.001033270248360.4356691098150.007247258957340.460361111532-109.849923071-57.071704565418.2239569383
150.222804332041-0.1055290327170.06991639331580.1939277936980.1775028501180.1910597165180.08778264236280.011389812914-0.05118836642250.03051846668930.00197106653317-0.04382518999680.06018590540630.213393592741-4.95879005938E-50.449121823698-0.0362325004395-0.007225469283530.633690709716-0.04044914369480.555188735396-74.010255793-48.590267134317.2708304493
160.405792558897-0.0985702825796-0.08222650366660.193538181118-0.2293913941870.4529574813660.01388984824420.160893300142-0.5852452704060.115882293309-0.166794573817-0.02767072786260.264321543756-0.105494211349-0.009518147675270.550859960908-0.03948848490830.05819741321610.5324644294850.1236103946120.686367986031-113.57214981712.0247256163-3.67028331666
170.1620310425910.105251168514-0.001036459523880.09646964992170.02585460579080.1725611294180.111654116765-0.105668573706-0.140977265556-0.062097519289-0.113145797208-0.607974857467-0.03540465003090.386624139364-0.0002976538021180.695294389001-0.0661974854332-0.1098085267411.00979053930.2145674659131.2413128298-77.905280849920.31663358980.543994118079
180.1548792934670.136719893551-0.06574434737810.575114089266-0.245749972340.126974691104-0.12295816359-0.0570295667058-0.1756463832310.536578377259-0.3941930049271.443964455520.0834968014367-0.204782724712-0.2707997747560.307273171404-0.331172978913-0.4104489700020.200930239509-1.038315694371.83765055343-116.960663099-28.303810473358.6954199392
190.1775725210920.0620692518437-0.1934510061840.063737153196-0.0499772544110.287621913895-0.6968694826310.268775148561-0.789853554288-0.5090775765440.00445612595475-0.004453389829430.275730414271-0.0445008087109-0.2733204008530.789131918055-0.54103045387-0.3251625707051.95847107349-0.8658724210641.49667949478-146.850733207-14.551956647144.5568840968
200.8233223018820.693480267593-0.810982402581.380211744960.1863939922182.091774983010.0309417000332-0.00888022382162-0.2499970204950.363100477151-0.5741770658070.521042672060.128215562257-0.148754006559-1.110439326770.6957811805470.076648368192-0.2090585741460.51051835955-0.3399956120331.13396379894-115.46734346-7.4560982051665.3475786712
210.0405243153784-0.02143699393310.01394885701970.05416443119810.02882315886270.01830699049630.1177506569870.261977196786-0.2066735639060.640159018778-0.04772651580590.185548719979-0.0441495185086-0.6057778472630.002206886972561.027317409560.244905391701-0.08106867455761.84208543725-0.7095582001911.55997236644-151.552206872-7.4993567007158.3418201392
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain A and resid 1:176AA1 - 1761 - 176
22chain A and resid 177:275AA177 - 275177 - 275
33chain B and resid 0:99BB0 - 991 - 100
44chain D and resid 1: 181DD1 - 1811 - 181
55chain D and resid 182:274DD182 - 274182 - 274
66chain E and resid 0:99EE0 - 991 - 100
77chain G and resid 1:176GG1 - 1761 - 176
88chain G and resid 177:275GG177 - 275177 - 275
99chain H and resid 0:99HH0 - 991 - 100
1010chain J and resid 1:118JJ1 - 1181 - 118
1111chain J and resid 119:219JJ119 - 219119 - 215
1212chain K and resid 1:118KL1 - 1181 - 118
1313chain K and resid 119:219KL119 - 219119 - 215
1414chain L and resid 1:112LK1 - 1121 - 112
1515chain L and resid 113:217LK113 - 217113 - 217
1616chain M and resid 1:112MM1 - 1121 - 112
1717chain M and resid 113:217MM113 - 217113 - 217
1818chain N and resid 1:118NN1 - 1181 - 118
1919chain N and resid 119:219NN119 - 219119 - 215
2020chain O and resid 1:112OO1 - 1121 - 112
2121chain O and resid 113:217OO113 - 217113 - 217

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