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- PDB-6u3m: DQ2-P.fluor-alpha1a -

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Basic information

Entry
Database: PDB / ID: 6u3m
TitleDQ2-P.fluor-alpha1a
Components
  • Alpha1a peptide
  • HLA class II histocompatibility antigen, DQ alpha 1 chain
  • MHC class II HLA-DQ-beta-1
KeywordsIMMUNE SYSTEM / Immune Complex / Celiac disease / Gliadin epitope / TCR cross-reactivity
Function / homology
Function and homology information


MHC class II receptor activity / antigen processing and presentation of peptide or polysaccharide antigen via MHC class II / transport vesicle membrane / Translocation of ZAP-70 to Immunological synapse / Phosphorylation of CD3 and TCR zeta chains / Generation of second messenger molecules / Co-inhibition by PD-1 / MHC class II antigen presentation / trans-Golgi network membrane / lumenal side of endoplasmic reticulum membrane ...MHC class II receptor activity / antigen processing and presentation of peptide or polysaccharide antigen via MHC class II / transport vesicle membrane / Translocation of ZAP-70 to Immunological synapse / Phosphorylation of CD3 and TCR zeta chains / Generation of second messenger molecules / Co-inhibition by PD-1 / MHC class II antigen presentation / trans-Golgi network membrane / lumenal side of endoplasmic reticulum membrane / peptide antigen assembly with MHC class II protein complex / MHC class II protein complex / clathrin-coated endocytic vesicle membrane / ER to Golgi transport vesicle membrane / antigen processing and presentation of exogenous peptide antigen via MHC class II / positive regulation of immune response / peptide antigen binding / positive regulation of T cell activation / Interferon gamma signaling / MHC class II protein complex binding / endocytic vesicle membrane / late endosome membrane / Downstream TCR signaling / adaptive immune response / endosome membrane / immune response / Golgi membrane / lysosomal membrane / membrane / plasma membrane
Similarity search - Function
Class II Histocompatibility Antigen, M Beta Chain; Chain B, domain 1 / Class II Histocompatibility Antigen, M Beta Chain; Chain B, domain 1 / MHC class II, beta chain, N-terminal / Class II histocompatibility antigen, beta domain / Class II histocompatibility antigen, beta domain / MHC class II, alpha chain, N-terminal / Class II histocompatibility antigen, alpha domain / Class II histocompatibility antigen, alpha domain / MHC class II, alpha/beta chain, N-terminal / MHC classes I/II-like antigen recognition protein ...Class II Histocompatibility Antigen, M Beta Chain; Chain B, domain 1 / Class II Histocompatibility Antigen, M Beta Chain; Chain B, domain 1 / MHC class II, beta chain, N-terminal / Class II histocompatibility antigen, beta domain / Class II histocompatibility antigen, beta domain / MHC class II, alpha chain, N-terminal / Class II histocompatibility antigen, alpha domain / Class II histocompatibility antigen, alpha domain / MHC class II, alpha/beta chain, N-terminal / 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 / Roll / Immunoglobulin-like fold / Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
PHOSPHATE ION / MHC class II HLA-DQ-beta-1 / HLA class II histocompatibility antigen, DQ alpha 1 chain
Similarity search - Component
Biological speciesHomo sapiens (human)
Pseudomonas fluorescens (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.9 Å
AuthorsPetersen, J. / Rossjohn, J.
Funding support Australia, 1items
OrganizationGrant numberCountry
Australian Research Council (ARC)CE140100011 Australia
CitationJournal: Nat.Struct.Mol.Biol. / Year: 2020
Title: T cell receptor cross-reactivity between gliadin and bacterial peptides in celiac disease.
Authors: Petersen, J. / Ciacchi, L. / Tran, M.T. / Loh, K.L. / Kooy-Winkelaar, Y. / Croft, N.P. / Hardy, M.Y. / Chen, Z. / McCluskey, J. / Anderson, R.P. / Purcell, A.W. / Tye-Din, J.A. / Koning, F. ...Authors: Petersen, J. / Ciacchi, L. / Tran, M.T. / Loh, K.L. / Kooy-Winkelaar, Y. / Croft, N.P. / Hardy, M.Y. / Chen, Z. / McCluskey, J. / Anderson, R.P. / Purcell, A.W. / Tye-Din, J.A. / Koning, F. / Reid, H.H. / Rossjohn, J.
History
DepositionAug 22, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 18, 2019Provider: repository / Type: Initial release
Revision 1.1Jul 1, 2020Group: Data collection / Database references / Category: chem_comp / citation / citation_author
Item: _chem_comp.type / _citation.country ..._chem_comp.type / _citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.name / _pdbx_entity_nonpoly.comp_id / _pdbx_entity_nonpoly.entity_id / _pdbx_entity_nonpoly.name / _pdbx_struct_assembly_gen.asym_id_list / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Oct 23, 2024Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_ncs_dom_lim
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_entry_details.has_protein_modification / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
C: HLA class II histocompatibility antigen, DQ alpha 1 chain
D: MHC class II HLA-DQ-beta-1
A: HLA class II histocompatibility antigen, DQ alpha 1 chain
B: MHC class II HLA-DQ-beta-1
E: Alpha1a peptide
F: Alpha1a peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)96,28914
Polymers94,7566
Non-polymers1,5338
Water8,629479
1
C: HLA class II histocompatibility antigen, DQ alpha 1 chain
D: MHC class II HLA-DQ-beta-1
F: Alpha1a peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,5068
Polymers47,3783
Non-polymers1,1285
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8800 Å2
ΔGint-37 kcal/mol
Surface area18170 Å2
MethodPISA
2
A: HLA class II histocompatibility antigen, DQ alpha 1 chain
B: MHC class II HLA-DQ-beta-1
E: Alpha1a peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)47,7836
Polymers47,3783
Non-polymers4053
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8010 Å2
ΔGint-40 kcal/mol
Surface area17520 Å2
MethodPISA
Unit cell
Length a, b, c (Å)94.935, 96.276, 105.740
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-ID
11
21
12
22
13
23

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111ILEILEARGARG(chain 'A' and (resid 1 through 181 or resid 1101))AC1 - 523 - 55
121PHEPHEGLUGLU(chain 'A' and (resid 1 through 181 or resid 1101))AC54 - 18156 - 183
131HOHHOHHOHHOH(chain 'A' and (resid 1 through 181 or resid 1101))AQ1101
241ILEILEARGARG(chain 'C' and (resid 1 through 181 or resid 1201))CA1 - 523 - 55
251PHEPHEGLUGLU(chain 'C' and (resid 1 through 181 or resid 1201))CA54 - 18156 - 183
261HOHHOHHOHHOH(chain 'C' and (resid 1 through 181 or resid 1201))CO1201
172SERSERSERSERchain 'B'BD3 - 1049 - 110
182HISHISARGARGchain 'B'BD112 - 189118 - 195
292SERSERSERSER(chain 'D' and resid 3 through 190)DB3 - 1049 - 110
2102HISHISARGARG(chain 'D' and resid 3 through 190)DB112 - 189118 - 195
1113GLNGLNGLNGLNchain 'E'EE-12
1123PROPROPROPROchain 'E'EE1 - 103 - 12
2133GLNGLNGLNGLNchain 'F'FF-12
2143PROPROPROPROchain 'F'FF1 - 103 - 12

NCS ensembles :
ID
1
2
3

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Components

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Protein , 2 types, 4 molecules CADB

#1: Protein HLA class II histocompatibility antigen, DQ alpha 1 chain / DC-1 alpha chain / DC-alpha / HLA-DCA / MHC class II DQA1


Mass: 21501.840 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-DQA1 / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: P01909
#2: Protein MHC class II HLA-DQ-beta-1


Mass: 23703.496 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-DQB1 / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: O19712

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Protein/peptide , 1 types, 2 molecules EF

#3: Protein/peptide Alpha1a peptide


Mass: 2172.461 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas fluorescens (bacteria) / Production host: Trichoplusia ni (cabbage looper)

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Sugars , 2 types, 3 molecules

#4: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 2 / Source method: isolated from a natural source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#7: Sugar ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 3 types, 484 molecules

#5: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H8O3
#6: Chemical ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: PO4
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 479 / 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: 2.55 Å3/Da / Density % sol: 51.85 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / Details: 18% PEG3350 and 0.15M NH4H2PO4

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.9537 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: May 5, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 1.9→47.47 Å / Num. obs: 76918 / % possible obs: 99.62 % / Redundancy: 7.4 % / Biso Wilson estimate: 31.54 Å2 / Rpim(I) all: 0.05776 / Net I/σ(I): 25.38
Reflection shellResolution: 1.9→1.968 Å / Mean I/σ(I) obs: 2.16 / Num. unique obs: 7576 / Rpim(I) all: 0.4427 / % possible all: 96.94

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Processing

Software
NameVersionClassification
PHENIX1.14_3260refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.9→47.47 Å / SU ML: 0.2039 / Cross valid method: FREE R-VALUE / Phase error: 24.3181
RfactorNum. reflection% reflection
Rfree0.22 1800 2.34 %
Rwork0.19 --
obs0.1907 76855 99.92 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 47.44 Å2
Refinement stepCycle: LAST / Resolution: 1.9→47.47 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6008 0 99 479 6586
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0076273
X-RAY DIFFRACTIONf_angle_d0.86758558
X-RAY DIFFRACTIONf_chiral_restr0.0577961
X-RAY DIFFRACTIONf_plane_restr0.00641092
X-RAY DIFFRACTIONf_dihedral_angle_d12.92223730
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.9-1.950.32671400.28435674X-RAY DIFFRACTION99.88
1.95-2.010.29851320.26845717X-RAY DIFFRACTION99.8
2.01-2.070.30161380.24795701X-RAY DIFFRACTION99.95
2.07-2.150.23791360.22685724X-RAY DIFFRACTION99.95
2.15-2.230.25491360.21135705X-RAY DIFFRACTION99.95
2.23-2.340.2191400.21315734X-RAY DIFFRACTION99.93
2.34-2.460.28051350.21035759X-RAY DIFFRACTION99.97
2.46-2.610.25571410.20495735X-RAY DIFFRACTION99.93
2.61-2.810.24351360.20725774X-RAY DIFFRACTION100
2.81-3.10.21611410.19895786X-RAY DIFFRACTION99.97
3.1-3.550.22091370.18345809X-RAY DIFFRACTION99.97
3.55-4.470.17761420.16015869X-RAY DIFFRACTION100
4.47-47.470.19021460.16226072X-RAY DIFFRACTION99.74
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
14.69434828107-0.5282129375370.4186838594675.157525462040.2338381310471.86582336624-0.06028308257480.114938828649-0.1073661818810.0919574630317-0.014959890157-0.1619035834530.240845892870.189275644320.07190738949740.1883907811860.02690283176460.03480021367380.2242801784340.01775643691820.144447200954212.614780858-77.3355525601259.137325346
23.75713687626-1.75299300727-2.035916355278.070816536630.1002412073313.88541585202-0.000856111065186-0.760454768180.3394195042791.98274814779-0.200098221222-0.7299011585360.3133235273280.2596272018070.07887820537070.576810782782-0.0190640994873-0.01219730654550.3827061427460.02572564710660.165346062185211.874345266-75.2008525624272.192920819
35.96442249745-1.36761422985-3.739601204863.652635382160.8812819842298.53551943574-0.2792150225230.0970641763546-1.14119051323-0.156870312871-0.090623457531-0.6395481669780.8495641344720.1507476682010.2062604481020.5207628425150.09094278502680.1257254512770.2626786378130.02859409452780.525324350244218.784689121-91.6109098376258.475594442
41.346314571330.7708789983380.8234377673178.34380600652-1.344595193861.232901455350.100492958790.171434085928-0.455267885579-1.20379584953-0.519221780178-0.1270516303630.5257877199320.3680155523290.4305977441870.5122449273210.0070416792230.2367251841080.464096523372-0.1637328341120.553579983744225.606041711-82.4431730464243.32813818
56.5284692143-0.54139023714-2.013295349959.154771268310.7147407513140.885502012632-0.127493699637-0.03873209248050.143753080905-0.526494693321-0.09883126204440.653582648351-0.4705454478860.246176005560.2124260927660.247349426229-0.0341657107133-0.0696362153820.2571119020490.03098771382240.136942326254219.35368356-52.0081986031256.192629363
61.648613369970.04385575122240.0797889751425.627341920650.4240091157371.82020817644-0.1592411745110.075159227138-0.248439668078-0.1461996316670.265193359428-0.7658663935190.08375289041120.323227823145-0.09723364666240.1512047460020.009335153401620.01659286718340.276604432972-0.05755610293920.280194968501224.501744453-64.5288469339254.807065575
75.047511960686.57416237991-5.630772988418.68965899133-7.280224094046.980381471280.230915832767-1.135683260920.05887677683670.780887064464-0.655181439386-0.507075212781-0.9260319392550.8862287902470.3622102162370.4191555437080.0179225618486-0.1380651261830.493635205086-0.005600844313130.335474843263231.498651886-59.089517367262.603588902
84.428036947843.073089393511.927880872067.101094521631.880234050513.33505130995-0.2627290230840.120455227164-0.191019941837-0.2044251219970.295518296381-0.2961717731640.271309988817-0.0189824466360.01147970593630.208319652252-0.00387243148960.03598822073640.2849907741740.009012711908890.204818390398215.964492326-73.7444845818252.207613333
93.98247606686-0.825776292566-0.2731483818935.482364286270.3187131917753.89270277286-0.0783665571819-0.09418901322750.127922967833-0.06127996416690.333793366424-0.971578568637-0.3937597151080.685034738793-0.2350865429270.188744075126-0.0363359031279-0.0001505743060450.371191157327-0.06088257295980.272787541855227.273012907-55.7585360879258.322288538
105.813194249173.18272155859-3.122149710723.419909883720.6738456825465.60924761179-0.23739960990.462569852497-0.0949318501978-1.679989068110.896209538956-1.39854717761-0.4041581592550.219797746068-0.5631062113150.287698107623-0.08938618613910.06188986597050.520238096928-0.03477018784760.350232614543229.848060427-60.3657994815248.957164945
118.891663769990.000485812965667-0.3132718442613.758724500960.9104998109732.98762737343-0.424100517450.228609021808-0.139432237044-0.254294824080.355686641725-0.5315844359590.4098501534560.3152271022150.09426990219260.289180497802-0.02834036169230.08414203537420.217468182116-0.01554943908860.214506369677214.253220627-82.1762709359252.286710939
125.29456734913-0.501442941152-2.073447409435.83285593192.954417543633.68183750933-0.25494986060.622878518577-0.149229596653-0.4908344646350.1491607290820.2486296676310.301206878128-0.3885956713890.1082090172910.42855901664-0.1292268424220.05264762745510.3261502394980.01277429530370.242185930841204.689693682-83.8733727804250.008317939
136.56787053413-1.59222132329-1.501896826791.834022617361.212584644195.10092733291-0.5107364046090.14175557422-0.895239129573-0.4306481697730.271953436620.1228808065661.09885871099-0.005475642581390.2313636261020.73305351516-0.1300309149050.1483346446240.332912737905-0.09875553712540.409131945707205.859795169-95.7474277418248.165160495
144.7716636551-1.327844468641.047628502515.064035683873.220437959776.73262100334-0.222513204195-0.397541263479-1.101473931640.9966214738030.1672409862640.8325500055621.07544823857-0.4383982955930.1114375865970.525423690453-0.1811967399480.1555163117490.3856346130580.02947686066830.494699696018198.052212903-93.5068575627259.280228508
151.751276960742.57289236218-0.56242806747.5923186762-0.5425647282541.43687763484-0.06848873693380.07378666540320.4369799979570.6076134273110.1552394491041.47352307142-0.0445042096739-0.395632876504-0.07435870758890.2058427638070.03263090500360.1071114169860.38678710125-0.01050226531320.472935833945198.429834206-69.9361076348264.816786069
169.61905762677-3.06012200035-0.01533115602195.26258133841-3.213870195799.852247421480.1328705668410.3003137484221.09562657357-0.855202671582-0.186827629158-0.273823049395-1.626793623820.8281465782210.008599225746180.681620309776-0.0869912908707-0.05361514654810.323807850806-0.03474742066010.454571153378209.999918256-43.4436142084251.130889986
172.93446233904-3.222084758770.3562227732467.11399651897-3.938999333764.427558493780.0911094207191-0.3569182885870.352020730203-0.9351168937920.2086837423932.02290007786-0.439733083505-0.700089086046-0.5312572887860.5025468959840.0930631437046-0.2895246052940.219584324223-0.0378260605120.692708667498200.87717474-51.2327060824252.19047329
182.84046744841-1.20496898642-0.03301166638573.596157740030.2500462225483.326156627980.02012918022570.2844541422130.39373528963-1.02313016982-0.3075894294440.656817192666-0.765724793465-0.453555386297-0.05028508478170.5162246396360.120666517446-0.2541070182550.258064428161-0.01907714632720.372966836886205.700932033-53.022514716249.944841513
191.17702950431-0.6499489165470.8919969672431.00920811356-1.17453095331.596934961760.8716195246210.3280173777631.04301394915-1.65321959763-0.9211639104350.104143726645-1.392872947060.3402602776790.0819905394451.456981714850.2496445826530.0136583247160.3754167630280.09802115036420.789709526021206.041340979-37.9567788311244.231840101
205.837498622643.35559526066-1.284492787434.843643611610.7196010010015.881733292990.1759018016230.5313855461090.435557889072-0.3297168476730.2850383290192.69032303112-1.63845243212-0.943973881042-0.2873812263030.4843431242250.256661407508-0.04972013714650.359111806817-0.03160235457970.921854757982199.353958205-44.3746413692255.23785418
213.04842910740.277267859232-0.5290490597856.21489273945-0.685935371042.50524444135-0.042010800069-0.188534751264-0.06260021344470.164960636638-0.0354051673832-0.4216583180720.3768571951380.2363016760540.03015990985760.282626981580.05949834446130.06581125273070.2464686616750.05367915816820.274616662587259.825483055-77.1818821102310.687950658
226.47535536514-5.04269014522-1.983575169433.971111376271.74923067081.20548558607-0.0174650921098-0.7775165714370.1998270451251.578111353760.2616664492780.143037181007-0.1859936616030.132673432468-0.2232681936390.7428332015470.06565500559420.1250232969540.3972228447450.0441977786170.33113923659252.887346398-74.2492509568321.703010509
234.93691466339-2.36932241918-2.303471107271.456148249480.5563363458423.52384844003-0.202906102487-0.0715894039045-1.87688199314-0.213078212698-0.161292085144-1.155343940810.7846384164960.1955189760940.06338325165920.6883671570910.1206123191180.2984145097790.257869102268-0.05774014205150.947877994866265.52825295-91.6095245002307.891733821
241.781978583211.820058719020.4736026860544.704664048991.348048098391.50026556921-0.851545594180.428283330199-0.910467117419-0.596035271407-0.2312034861410.3221336078110.6084442576681.24101411022-0.6149456102070.5983363027190.2314401629610.6350365660530.501010988669-0.2366199184750.921506148652272.889019543-82.4722993645292.820076249
257.78589519505-1.08822444733-1.995999132172.681022024240.7669187924580.947708996759-0.0695663434034-0.0973337450403-0.175543721466-0.514162860046-0.3139029965310.361979306418-0.3770577596350.04694673043840.2641048680270.363014451699-0.0206130803519-0.002554569232870.237671934716-0.005482514802320.174455020637265.549556175-52.0709189912305.112226451
261.45236138530.4290940677550.4264406181182.945184097351.664226964943.27231372478-0.1712870729230.061417814204-0.558070366676-0.1856898123230.277476982038-0.7872968124820.1107508574210.338076225682-0.04326415755640.24230913258-0.01909584265070.1261813496610.312543676845-0.04763693262790.446779190966270.961959413-64.4738336806303.973244308
278.891131768116.46796494019-7.294103191475.106383555-6.103571723667.423789985240.595530563232-1.146270170630.2056356011790.679217375784-0.463765635973-0.646474768216-0.5404124666471.773186970530.01152786323350.467940815735-0.0202307058191-0.03953672877330.710241853058-0.03791627979490.527978103274277.432847181-58.5527610877311.732314663
281.58179633311-0.678002487691-0.4579443421412.615760149930.2950850792173.28056865883-0.220331601035-0.14028538964-0.215704561117-0.1815189741740.38137074195-0.857242388328-0.04688840150910.540427513971-0.1341885092330.230466093450.001616336684550.08345916199080.327857444276-0.02983818669810.331860416516269.38584431-62.6000244278304.959443489
293.800107032851.96189499726-2.878675066192.688453674430.9714313861025.50773434611-0.2109533168850.10190338711-0.01871237097-1.886789496430.807565716779-1.31691651097-0.4582178867760.764260605561-0.4894821577910.432421199902-0.1207216544790.1970366055850.565658629995-0.083189367240.586059247249276.344492309-60.3976905769298.181139593
302.609529338060.238161759687-0.6361082669812.745736044090.5789580502143.19073822389-0.521170692434-0.4372760857190.129404414335-0.6837257425940.45411918419-0.7943107776510.6279692605470.3828356242140.2637750367120.4604348041090.004624477580680.1917784852780.24165781387-0.0226624340440.499389677596261.206260726-82.3769847106301.336729375
318.16607282481.53173521705-1.575306477815.683708961322.45511887173.78152723096-0.4850792949290.451979116480.110456275265-0.8789587303920.4073640747180.2140269964890.5080917455-0.3250740169430.1214430759060.709112160626-0.1584409212290.1172771057010.3141570298870.0579567044710.386962877522251.710112241-84.219282647298.674917903
321.82678994355-0.887110467665-0.5907307182062.27807465421.405772237912.91130273177-0.4669378798840.0678061313154-0.568551742315-0.7123434017710.307327849562-0.06944930425581.62252268569-0.07745999735620.267929270381.33649522542-0.1706899701720.2274818552390.382304160447-0.1051614390320.499999277723253.248800886-96.1180987256296.843316512
333.54343909291-0.4427151538190.2900657163437.03408070992.346348533984.58111530844-0.279948234491-0.0241842010423-0.09221686923671.047107826140.2415300303822.182885513781.07107074054-0.5785082849840.02268664056280.569239092574-0.1914874333630.1811803538480.5196842951710.10095443230.608847936621244.039783284-85.9010524003310.288753129
341.7374139137-1.614994036741.547619126032.625065269710.573878993943.71644010407-0.09547337723920.13178308228-0.02843070865850.6700827738370.2430958156260.558122679068-0.887884320527-0.126424536632-0.1900916994180.3590600276320.07519846239120.08406453839260.31763324528-0.06025291155420.439890967997251.018301194-52.610406579307.07649856
353.19292523539-2.323125674620.3803489453998.459029439-3.177216125456.220852530680.1282318228360.07099056461040.0985467478995-0.6029594144520.06273174613731.0173800404-0.718835565037-0.354387856004-0.2553749626740.4358533656060.0838388813197-0.06942264414090.220582107457-0.0382679982270.363635796045249.752709402-49.9495033563300.051558964
364.20846602073-0.2852943408760.429294264136.10246440911-4.640802205533.615553736840.3152608187080.8562644105280.797838737366-0.257946001967-0.2647575424930.977328221124-0.414802253535-1.11732541319-0.1003531274831.069355781250.269729829478-0.1648716953330.548872143912-0.115997258490.572263663998246.932645429-43.7569023174290.469743674
374.13164889644-4.072379926272.624801308737.53331888883-2.959045098065.29311024804-0.1235700911050.25737099052-0.108584170693-0.393896421697-0.258778642985-0.0914664191598-0.5007511898310.1020141407730.281618119030.297249588650.000677998044587-0.027123767420.189207582689-0.04020155039620.185048221389256.036456192-56.0241913318301.10720347
384.68909068745-1.707775240661.634578890049.565135000490.4171391691060.801495798396-0.01595820694450.2457948464180.95314482828-2.085348950740.2580527938811.32299965498-1.1670364258-0.69551076476-0.2520431433451.277848888820.276906597644-0.03617714144180.414865309547-0.0680045297040.752081265476248.440160919-38.6105791092296.165213111
394.778543911442.652322335791.037257066046.04501270590.6066425202724.4357143664-0.490275590785-0.0535153587911-0.1091584497810.4050803901230.8903310449021.38044659001-1.5066429126-1.04954422962-0.3756816697120.6459806254880.319608807180.1495476294870.4210129931110.1059712366230.831453253965245.275551682-44.2463247824304.867260636
406.64404456655-1.611025944543.679857395493.606675686491.834026365744.48379032877-0.6007801331910.523904057848-1.508516675070.1228522534880.13008035948-0.01138290967621.513788382950.03304302939990.2751988342910.797527169672-0.05161530412890.2907738427050.312573995803-0.0210042885540.577830343963256.415389853-91.6780895063307.661556191
418.88797672577-4.226858478591.254488976398.041326839223.958909189516.22095263531-0.2513300606990.213082101858-1.22244289328-0.06085067418430.0906111572034-0.2190281510910.9439655699680.3352630417030.2940180046590.585782980061-0.02202892443750.2231998185110.2797982938830.008321309175120.502619503807209.624846016-91.519917956258.695660961
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'C' and (resid 1 through 35 )
2X-RAY DIFFRACTION2chain 'C' and (resid 36 through 55 )
3X-RAY DIFFRACTION3chain 'C' and (resid 56 through 76 )
4X-RAY DIFFRACTION4chain 'C' and (resid 77 through 87 )
5X-RAY DIFFRACTION5chain 'C' and (resid 88 through 101 )
6X-RAY DIFFRACTION6chain 'C' and (resid 102 through 123 )
7X-RAY DIFFRACTION7chain 'C' and (resid 124 through 134 )
8X-RAY DIFFRACTION8chain 'C' and (resid 135 through 146 )
9X-RAY DIFFRACTION9chain 'C' and (resid 147 through 166 )
10X-RAY DIFFRACTION10chain 'C' and (resid 167 through 181 )
11X-RAY DIFFRACTION11chain 'D' and (resid 3 through 18 )
12X-RAY DIFFRACTION12chain 'D' and (resid 19 through 41 )
13X-RAY DIFFRACTION13chain 'D' and (resid 42 through 64 )
14X-RAY DIFFRACTION14chain 'D' and (resid 65 through 77 )
15X-RAY DIFFRACTION15chain 'D' and (resid 78 through 97 )
16X-RAY DIFFRACTION16chain 'D' and (resid 98 through 120 )
17X-RAY DIFFRACTION17chain 'D' and (resid 121 through 133 )
18X-RAY DIFFRACTION18chain 'D' and (resid 134 through 156 )
19X-RAY DIFFRACTION19chain 'D' and (resid 157 through 170 )
20X-RAY DIFFRACTION20chain 'D' and (resid 171 through 190 )
21X-RAY DIFFRACTION21chain 'A' and (resid 1 through 45 )
22X-RAY DIFFRACTION22chain 'A' and (resid 46 through 55 )
23X-RAY DIFFRACTION23chain 'A' and (resid 56 through 76 )
24X-RAY DIFFRACTION24chain 'A' and (resid 77 through 87 )
25X-RAY DIFFRACTION25chain 'A' and (resid 88 through 101 )
26X-RAY DIFFRACTION26chain 'A' and (resid 102 through 123 )
27X-RAY DIFFRACTION27chain 'A' and (resid 124 through 134 )
28X-RAY DIFFRACTION28chain 'A' and (resid 135 through 166 )
29X-RAY DIFFRACTION29chain 'A' and (resid 167 through 181 )
30X-RAY DIFFRACTION30chain 'B' and (resid 3 through 18 )
31X-RAY DIFFRACTION31chain 'B' and (resid 19 through 41 )
32X-RAY DIFFRACTION32chain 'B' and (resid 42 through 64 )
33X-RAY DIFFRACTION33chain 'B' and (resid 65 through 88 )
34X-RAY DIFFRACTION34chain 'B' and (resid 89 through 113 )
35X-RAY DIFFRACTION35chain 'B' and (resid 114 through 133 )
36X-RAY DIFFRACTION36chain 'B' and (resid 134 through 144 )
37X-RAY DIFFRACTION37chain 'B' and (resid 145 through 162 )
38X-RAY DIFFRACTION38chain 'B' and (resid 163 through 177 )
39X-RAY DIFFRACTION39chain 'B' and (resid 178 through 190 )
40X-RAY DIFFRACTION40chain 'E' and (resid 2 through 12 )
41X-RAY DIFFRACTION41chain 'F' and (resid 2 through 12 )

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