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- PDB-7bbf: Crystal structure of ubiquitin charged Ube2N (Ube2N~Ub) in comple... -

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Basic information

Entry
Database: PDB / ID: 7bbf
TitleCrystal structure of ubiquitin charged Ube2N (Ube2N~Ub) in complex with Ube2V2
Components
  • Polyubiquitin-C
  • Ubiquitin-conjugating enzyme E2 N
  • Ubiquitin-conjugating enzyme E2 variant 2
KeywordsLIGASE / E2 conjugating enzyme / ubiquitin chain elongation
Function / homology
Function and homology information


UBC13-MMS2 complex / ubiquitin conjugating enzyme complex / ubiquitin-protein transferase activator activity / positive regulation of protein K63-linked ubiquitination / regulation protein catabolic process at postsynapse / DNA double-strand break processing / postreplication repair / E2 ubiquitin-conjugating enzyme / positive regulation of double-strand break repair / ubiquitin conjugating enzyme activity ...UBC13-MMS2 complex / ubiquitin conjugating enzyme complex / ubiquitin-protein transferase activator activity / positive regulation of protein K63-linked ubiquitination / regulation protein catabolic process at postsynapse / DNA double-strand break processing / postreplication repair / E2 ubiquitin-conjugating enzyme / positive regulation of double-strand break repair / ubiquitin conjugating enzyme activity / positive regulation of intracellular signal transduction / protein K63-linked ubiquitination / protein monoubiquitination / ubiquitin ligase complex / regulation of DNA repair / negative regulation of TORC1 signaling / Maturation of protein E / Maturation of protein E / ER Quality Control Compartment (ERQC) / antiviral innate immune response / Myoclonic epilepsy of Lafora / FLT3 signaling by CBL mutants / Prevention of phagosomal-lysosomal fusion / IRAK2 mediated activation of TAK1 complex / Alpha-protein kinase 1 signaling pathway / Glycogen synthesis / IRAK1 recruits IKK complex / IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation / Membrane binding and targetting of GAG proteins / Endosomal Sorting Complex Required For Transport (ESCRT) / Regulation of TBK1, IKKε (IKBKE)-mediated activation of IRF3, IRF7 / Negative regulation of FLT3 / PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1 / Constitutive Signaling by NOTCH1 HD Domain Mutants / Regulation of TBK1, IKKε-mediated activation of IRF3, IRF7 upon TLR3 ligation / IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation / NOTCH2 Activation and Transmission of Signal to the Nucleus / TICAM1,TRAF6-dependent induction of TAK1 complex / TICAM1-dependent activation of IRF3/IRF7 / APC/C:Cdc20 mediated degradation of Cyclin B / Regulation of FZD by ubiquitination / Downregulation of ERBB4 signaling / p75NTR recruits signalling complexes / APC-Cdc20 mediated degradation of Nek2A / InlA-mediated entry of Listeria monocytogenes into host cells / TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling / TRAF6-mediated induction of TAK1 complex within TLR4 complex / Regulation of pyruvate metabolism / Regulation of innate immune responses to cytosolic DNA / NF-kB is activated and signals survival / Downregulation of ERBB2:ERBB3 signaling / Pexophagy / NRIF signals cell death from the nucleus / Regulation of PTEN localization / VLDLR internalisation and degradation / positive regulation of DNA repair / Activated NOTCH1 Transmits Signal to the Nucleus / Synthesis of active ubiquitin: roles of E1 and E2 enzymes / Regulation of BACH1 activity / MAP3K8 (TPL2)-dependent MAPK1/3 activation / TICAM1, RIP1-mediated IKK complex recruitment / Translesion synthesis by REV1 / Activation of IRF3, IRF7 mediated by TBK1, IKKε (IKBKE) / Translesion synthesis by POLK / InlB-mediated entry of Listeria monocytogenes into host cell / Downregulation of TGF-beta receptor signaling / Josephin domain DUBs / ubiquitin binding / JNK (c-Jun kinases) phosphorylation and activation mediated by activated human TAK1 / Regulation of activated PAK-2p34 by proteasome mediated degradation / Translesion synthesis by POLI / IKK complex recruitment mediated by RIP1 / Gap-filling DNA repair synthesis and ligation in GG-NER / PINK1-PRKN Mediated Mitophagy / TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition) / TNFR1-induced NF-kappa-B signaling pathway / Autodegradation of Cdh1 by Cdh1:APC/C / APC/C:Cdc20 mediated degradation of Securin / TCF dependent signaling in response to WNT / N-glycan trimming in the ER and Calnexin/Calreticulin cycle / Regulation of NF-kappa B signaling / Asymmetric localization of PCP proteins / Ubiquitin-dependent degradation of Cyclin D / SCF-beta-TrCP mediated degradation of Emi1 / NIK-->noncanonical NF-kB signaling / activated TAK1 mediates p38 MAPK activation / Negative regulators of DDX58/IFIH1 signaling / TNFR2 non-canonical NF-kB pathway / Nonhomologous End-Joining (NHEJ) / AUF1 (hnRNP D0) binds and destabilizes mRNA / Regulation of signaling by CBL / NOTCH3 Activation and Transmission of Signal to the Nucleus / Vpu mediated degradation of CD4 / Assembly of the pre-replicative complex / Ubiquitin Mediated Degradation of Phosphorylated Cdc25A / Degradation of DVL / Deactivation of the beta-catenin transactivating complex / Negative regulation of FGFR3 signaling / Cdc20:Phospho-APC/C mediated degradation of Cyclin A / Dectin-1 mediated noncanonical NF-kB signaling
Similarity search - Function
Ubiquitin-conjugating enzyme, active site / Ubiquitin-conjugating (UBC) active site signature. / Ubiquitin-conjugating enzyme E2 / Ubiquitin-conjugating enzyme / Ubiquitin-conjugating (UBC) core domain profile. / Ubiquitin-conjugating enzyme E2, catalytic domain homologues / Ubiquitin-conjugating enzyme/RWD-like / Phosphatidylinositol 3-kinase Catalytic Subunit; Chain A, domain 1 / : / Ubiquitin domain signature. ...Ubiquitin-conjugating enzyme, active site / Ubiquitin-conjugating (UBC) active site signature. / Ubiquitin-conjugating enzyme E2 / Ubiquitin-conjugating enzyme / Ubiquitin-conjugating (UBC) core domain profile. / Ubiquitin-conjugating enzyme E2, catalytic domain homologues / Ubiquitin-conjugating enzyme/RWD-like / Phosphatidylinositol 3-kinase Catalytic Subunit; Chain A, domain 1 / : / Ubiquitin domain signature. / Ubiquitin conserved site / Ubiquitin domain / Ubiquitin-like (UB roll) / Ubiquitin family / Ubiquitin homologues / Ubiquitin domain profile. / Ubiquitin-like domain / Ubiquitin-like domain superfamily / Roll / Alpha Beta
Similarity search - Domain/homology
Polyubiquitin-C / Ubiquitin-conjugating enzyme E2 N / Ubiquitin-conjugating enzyme E2 variant 2
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.54 Å
AuthorsKiss, L. / Neuhaus, D. / James, L.C.
Funding support United Kingdom, 3items
OrganizationGrant numberCountry
Medical Research Council (MRC, United Kingdom)U105181010 United Kingdom
Medical Research Council (MRC, United Kingdom)U105178934 United Kingdom
Wellcome Trust United Kingdom
CitationJournal: Nat Commun / Year: 2021
Title: RING domains act as both substrate and enzyme in a catalytic arrangement to drive self-anchored ubiquitination.
Authors: Kiss, L. / Clift, D. / Renner, N. / Neuhaus, D. / James, L.C.
History
DepositionDec 17, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jan 27, 2021Provider: repository / Type: Initial release
Revision 1.1Mar 10, 2021Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID
Revision 1.2May 15, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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
H: Ubiquitin-conjugating enzyme E2 variant 2
B: Ubiquitin-conjugating enzyme E2 variant 2
E: Ubiquitin-conjugating enzyme E2 variant 2
G: Ubiquitin-conjugating enzyme E2 N
D: Ubiquitin-conjugating enzyme E2 N
A: Ubiquitin-conjugating enzyme E2 N
I: Polyubiquitin-C
C: Polyubiquitin-C
F: Polyubiquitin-C


Theoretical massNumber of molelcules
Total (without water)128,0679
Polymers128,0679
Non-polymers00
Water72140
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: assay for oligomerization
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)145.840, 145.840, 49.230
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number145
Space group name H-MP32
Symmetry operation#1: x,y,z
#2: -y,x-y,z+2/3
#3: -x+y,-x,z+1/3
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 4 through 9 or (resid 10...
21(chain D and (resid 4 through 23 or (resid 24...
31(chain G and (resid 4 through 9 or (resid 10...
12(chain B and ((resid 5 and (name N or name...
22(chain E and ((resid 5 and (name N or name...
32(chain H and (resid 5 through 71 or (resid 72...
13(chain C and (resid 1 through 59 or resid 61...
23(chain F and (resid 1 through 5 or (resid 6...
33(chain I and (resid 1 through 5 or (resid 6...

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
111LEULEUILEILE(chain A and (resid 4 through 9 or (resid 10...AF4 - 95 - 10
121LYSLYSLYSLYS(chain A and (resid 4 through 9 or (resid 10...AF1011
131GLYGLYILEILE(chain A and (resid 4 through 9 or (resid 10...AF3 - 1524 - 153
141GLYGLYILEILE(chain A and (resid 4 through 9 or (resid 10...AF3 - 1524 - 153
151GLYGLYILEILE(chain A and (resid 4 through 9 or (resid 10...AF3 - 1524 - 153
211LEULEUILEILE(chain D and (resid 4 through 23 or (resid 24...DE4 - 235 - 24
221LYSLYSALAALA(chain D and (resid 4 through 23 or (resid 24...DE24 - 2525 - 26
231LEULEUILEILE(chain D and (resid 4 through 23 or (resid 24...DE4 - 1525 - 153
241LEULEUILEILE(chain D and (resid 4 through 23 or (resid 24...DE4 - 1525 - 153
251LEULEUILEILE(chain D and (resid 4 through 23 or (resid 24...DE4 - 1525 - 153
261LEULEUILEILE(chain D and (resid 4 through 23 or (resid 24...DE4 - 1525 - 153
311LEULEUILEILE(chain G and (resid 4 through 9 or (resid 10...GD4 - 95 - 10
321LYSLYSLYSLYS(chain G and (resid 4 through 9 or (resid 10...GD1011
331METMETILEILE(chain G and (resid 4 through 9 or (resid 10...GD1 - 1522 - 153
112THRTHRTHRTHR(chain B and ((resid 5 and (name N or name...BB510
122THRTHRASNASN(chain B and ((resid 5 and (name N or name...BB5 - 14510 - 150
132THRTHRASNASN(chain B and ((resid 5 and (name N or name...BB5 - 14510 - 150
142THRTHRASNASN(chain B and ((resid 5 and (name N or name...BB5 - 14510 - 150
152THRTHRASNASN(chain B and ((resid 5 and (name N or name...BB5 - 14510 - 150
212THRTHRTHRTHR(chain E and ((resid 5 and (name N or name...EC510
222THRTHRASNASN(chain E and ((resid 5 and (name N or name...EC5 - 14510 - 150
232THRTHRASNASN(chain E and ((resid 5 and (name N or name...EC5 - 14510 - 150
242THRTHRASNASN(chain E and ((resid 5 and (name N or name...EC5 - 14510 - 150
252THRTHRASNASN(chain E and ((resid 5 and (name N or name...EC5 - 14510 - 150
312THRTHRPROPRO(chain H and (resid 5 through 71 or (resid 72...HA5 - 7110 - 76
322LYSLYSLYSLYS(chain H and (resid 5 through 71 or (resid 72...HA7277
332SERSERASNASN(chain H and (resid 5 through 71 or (resid 72...HA4 - 1459 - 150
342SERSERASNASN(chain H and (resid 5 through 71 or (resid 72...HA4 - 1459 - 150
352SERSERASNASN(chain H and (resid 5 through 71 or (resid 72...HA4 - 1459 - 150
362SERSERASNASN(chain H and (resid 5 through 71 or (resid 72...HA4 - 1459 - 150
113METMETTYRTYR(chain C and (resid 1 through 59 or resid 61...CH1 - 591 - 59
123ILEILEARGARG(chain C and (resid 1 through 59 or resid 61...CH61 - 7261 - 72
133METMETGLYGLY(chain C and (resid 1 through 59 or resid 61...CH1 - 761 - 76
143METMETGLYGLY(chain C and (resid 1 through 59 or resid 61...CH1 - 761 - 76
153METMETGLYGLY(chain C and (resid 1 through 59 or resid 61...CH1 - 761 - 76
163METMETGLYGLY(chain C and (resid 1 through 59 or resid 61...CH1 - 761 - 76
173METMETGLYGLY(chain C and (resid 1 through 59 or resid 61...CH1 - 761 - 76
183METMETGLYGLY(chain C and (resid 1 through 59 or resid 61...CH1 - 761 - 76
213METMETVALVAL(chain F and (resid 1 through 5 or (resid 6...FI1 - 51 - 5
223LYSLYSLYSLYS(chain F and (resid 1 through 5 or (resid 6...FI66
233METMETLEULEU(chain F and (resid 1 through 5 or (resid 6...FI1 - 731 - 73
313METMETVALVAL(chain I and (resid 1 through 5 or (resid 6...IG1 - 51 - 5
323LYSLYSLYSLYS(chain I and (resid 1 through 5 or (resid 6...IG66
333METMETARGARG(chain I and (resid 1 through 5 or (resid 6...IG1 - 741 - 74
343METMETARGARG(chain I and (resid 1 through 5 or (resid 6...IG1 - 741 - 74
353METMETARGARG(chain I and (resid 1 through 5 or (resid 6...IG1 - 741 - 74
363METMETARGARG(chain I and (resid 1 through 5 or (resid 6...IG1 - 741 - 74

NCS ensembles :
ID
1
2
3

NCS oper:
IDCodeMatrixVector
1given(-0.467058080234, -0.883812248909, -0.0270676627517), (0.884188268324, -0.467104115031, -0.00498516586395), (-0.00823746600219, -0.0262612718541, 0.999621173122)70.2326561443, -42.0864235517, 3.04762290417
2given(-0.487293813855, 0.873237847136, 0.000633489190373), (-0.873237820982, -0.487294098228, 0.000412114445697), (0.000668569475094, -0.000352365900229, 0.999999714427)72.2002302673, 43.2891426453, 2.85990601349
3given(-0.434167973493, -0.900821357553, 0.00436492483613), (0.900821991596, -0.434135322012, 0.00680159082084), (-0.00423205022746, 0.00688505318727, 0.999967342363)67.9294463233, -42.1297834466, 3.89645183587
4given(-0.491834013038, 0.870685003853, 0.00263204946845), (-0.870654719988, -0.491839229354, 0.00738451287308), (0.00772412980154, 0.00134034830775, 0.99996927017)72.4517995597, 43.0178986667, 2.45730362017
5given(-0.522082918086, -0.852890303814, -0.00274887315107), (0.852858052369, -0.522087644106, 0.0075917310792), (-0.007910066534, 0.00161911451332, 0.999967404127)73.3613436463, -45.0544462733, -0.341718131093
6given(-0.472445986283, 0.881218286557, -0.0157835827244), (-0.881228272218, -0.47260899149, -0.00880189792165), (-0.0152158565184, 0.00975051798886, 0.999836689219)74.2060232575, 44.5388727484, -2.26592333698

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Components

#1: Protein Ubiquitin-conjugating enzyme E2 variant 2 / DDVit 1 / Enterocyte differentiation-associated factor 1 / EDAF-1 / Enterocyte differentiation- ...DDVit 1 / Enterocyte differentiation-associated factor 1 / EDAF-1 / Enterocyte differentiation-promoting factor 1 / EDPF-1 / MMS2 homolog / Vitamin D3-inducible protein


Mass: 16929.277 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: UBE2V2, MMS2, UEV2 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q15819
#2: Protein Ubiquitin-conjugating enzyme E2 N / Bendless-like ubiquitin-conjugating enzyme / E2 ubiquitin-conjugating enzyme N / Ubc13 / UbcH13 / ...Bendless-like ubiquitin-conjugating enzyme / E2 ubiquitin-conjugating enzyme N / Ubc13 / UbcH13 / Ubiquitin carrier protein N / Ubiquitin-protein ligase N


Mass: 17182.756 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: UBE2N, BLU / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: P61088, E2 ubiquitin-conjugating enzyme
#3: Protein Polyubiquitin-C


Mass: 8576.831 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: UBC / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P0CG48
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 40 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 2.36 Å3/Da / Density % sol: 47.88 %
Crystal growTemperature: 290 K / Method: vapor diffusion, sitting drop
Details: 0.1 M bicine Trizma base pH 8.5, 12.5% PEG 1000, 12.5% PEG 3350, 12.5% MPD, 0.2 % of each Anesthetic alkaloids (lidocaine HCl H2O, procaine HCl, proparacaine HCl, tetracaine HCl)

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9762 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Apr 27, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9762 Å / Relative weight: 1
ReflectionResolution: 2.54→47.74 Å / Num. obs: 38540 / % possible obs: 99.89 % / Redundancy: 5.3 % / Biso Wilson estimate: 79.02 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.05449 / Net I/σ(I): 15.81
Reflection shellResolution: 2.54→2.63 Å / Rmerge(I) obs: 1.347 / Num. unique obs: 3845 / CC1/2: 0.497

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Processing

Software
NameVersionClassification
PHENIX1.18.2_3874refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5S

Resolution: 2.54→47.74 Å / SU ML: 0.39 / Cross valid method: THROUGHOUT / σ(F): 1.97 / Phase error: 35.11 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2534 2017 5.24 %
Rwork0.2056 36489 -
obs0.2081 38506 99.9 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 241.52 Å2 / Biso mean: 109.3076 Å2 / Biso min: 30 Å2
Refinement stepCycle: final / Resolution: 2.54→47.74 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8586 0 0 40 8626
Biso mean---85.41 -
Num. residues----1098
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A1961X-RAY DIFFRACTION13.874TORSIONAL
12D1961X-RAY DIFFRACTION13.874TORSIONAL
13G1961X-RAY DIFFRACTION13.874TORSIONAL
21B2033X-RAY DIFFRACTION13.874TORSIONAL
22E2033X-RAY DIFFRACTION13.874TORSIONAL
23H2033X-RAY DIFFRACTION13.874TORSIONAL
31C1002X-RAY DIFFRACTION13.874TORSIONAL
32F1002X-RAY DIFFRACTION13.874TORSIONAL
33I1002X-RAY DIFFRACTION13.874TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 14

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.54-2.610.40061470.353626212768100
2.61-2.680.35941440.321725752719100
2.68-2.750.34771460.315426532799100
2.75-2.840.35571400.316126062746100
2.84-2.950.34641400.332625902730100
2.95-3.060.34241500.302826142764100
3.06-3.20.31871400.274226072747100
3.2-3.370.36641480.278425822730100
3.37-3.580.27611460.257626232769100
3.58-3.860.24211380.213326182756100
3.86-4.240.26961330.187326012734100
4.25-4.860.20491640.170626202784100
4.86-6.120.21581400.174426012741100
6.12-47.740.20161410.13892578271999
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)
17.6926-0.4696-1.59316.69090.89986.01131.126-0.14940.410.6719-0.35460.2321-0.43570.0318-0.56120.6790.0036-0.00230.7366-0.2610.775424.6420.885618.8425
21.8621.42712.49743.41172.81813.15530.0810.2054-0.3388-0.02971.0386-0.7463-0.18651.3529-0.54320.7392-0.10210.05041.2018-0.26160.954435.205717.217615.8274
34.01091.92293.32791.2012.23365.4160.04840.10830.03250.56760.0656-0.9001-0.9821.5397-0.00950.9685-0.3490.06611.3048-0.22310.873241.613732.746224.1491
44.42740.8711.81035.51932.98782.54210.9066-0.5519-0.89460.8723-0.7858-0.63290.13480.5964-0.13310.8041-0.1651-0.10721.2247-0.22210.77835.937918.690527.1786
57.1916-0.89410.67375.1341-1.7412.96711.6664-1.1727-1.20720.91790.031-0.7374-0.23441.0917-0.61071.1421-0.2484-0.09351.7079-0.451.222846.039424.075932.5694
64.35073.3796-2.30039.54990.52732.1071.3875-1.36830.24922.1866-0.5268-1.0830.51821.4742-0.91780.8207-0.1258-0.07451.0218-0.25320.879835.216922.736836.3882
70.04030.00080.19896.89424.68328.16470.604-1.2270.53060.4663-0.659-0.067-0.53460.3307-0.16670.8897-0.22720.06431.1314-0.29330.86933.883630.132231.0577
85.35040.2243-0.01074.7173-1.76498.61030.9329-0.0159-0.4092-0.75130.0797-0.57511.23820.3433-0.17741.246-0.26090.01451.9998-0.49661.224951.823526.618123.1724
96.6095-2.63981.75912.101-0.18383.28130.0881-1.6127-0.276-0.27970.45630.15030.8384-0.3064-0.24440.82940.18020.11971.090.03590.683448.4799-31.400417.4347
105.0993-3.2629-3.21492.11141.93392.1314-0.8355-0.5484-0.44590.52680.810.38130.5614-0.53340.05030.96650.09310.10341.26880.14160.649832.7527-32.562612.2709
114.5790.4241-2.67453.42971.34643.8075-0.1162-0.48040.4251-0.076-0.00090.0293-0.4945-0.65330.07540.64260.30040.00491.08120.03580.529935.449-21.971718.5703
122.20072.7609-0.76632.4659-1.49995.40060.0384-0.64390.3630.4544-0.6043-0.1313-0.44770.17130.31870.71780.241-0.00731.10910.00260.582434.5651-20.303829.2098
133.78080.7844-1.51462.8644-0.09687.0745-0.6981-1.1792-1.32610.65990.21290.92130.7937-0.50530.37910.64970.23680.12911.07630.03110.714326.6704-26.826828.3708
144.032-0.53010.38794.9594-1.47969.159-0.5428-0.1621.4108-0.6943-1.0913-2-0.8756-1.30770.79621.34330.6662-0.05111.2957-0.04681.401223.283-10.917821.953
152.0499-1.5658-1.01587.91515.16267.5059-0.7928-0.38980.22440.09991.34420.2421-1.63191.2103-0.12381.14720.03520.06560.73170.081.336975.039715.42520.9164
160.3139-1.30410.88345.5335-3.68672.44110.40930.6340.9367-0.4335-0.1009-1.8349-0.04611.4114-0.85471.22260.0450.28131.0394-0.3431.621983.18431.613515.765
172.8103-0.0770.95864.8236-0.56124.8662-0.0624-0.0743-0.1082-0.43241.11970.35490.5366-0.9261-1.17871.1164-0.0218-0.04610.81310.07631.2868.365.243515.2379
182.07150.8251-1.79247.0818-2.08676.68811.27080.2096-1.27610.2613-0.18230.65531.68580.7818-0.61741.3510.1871-0.50540.4694-0.10751.497575.9853-8.099623.6507
193.06960.6764-1.14811.341-0.16152.68910.48830.18960.04011.82421.05560.55730.8435-0.2216-1.081.5502-0.0899-0.2210.70590.19731.346368.9631.52128.0372
204.38892.63112.64911.91430.58446.05050.7525-0.4809-1.26220.77791.0113-0.10410.7524-1.0341-0.99581.6180.0003-0.06060.93090.29621.536567.4313-9.24233.7982
211.2989-0.4895-0.93950.6936-0.50725.19840.8447-1.9685-0.21750.4141-0.33011.8634-0.0575-1.0542-0.74481.1118-0.05360.03730.82740.22861.218572.6870.499937.2934
221.7954-1.1671-0.42272.165-2.97088.55170.3894-0.36730.63391.53540.45590.339-1.03412.8321-0.58131.62790.13380.30220.61680.02231.118977.575410.098932.6208
234.2413-1.58120.18284.0813-1.42074.58981.4305-0.5237-0.77260.49030.0735-1.3940.2741.6552-1.10041.24840.0971-0.37930.5643-0.11871.372580.5366-2.321528.9866
248.42472.08981.99152.44310.22822.3037-1.3080.017-0.8226-0.91030.4819-2.1339-0.05320.1230.76341.8469-0.1251-0.13571.13070.14921.461478.8665-15.324635.5328
251.62281.5672-1.00552.37210.88494.5660.46890.3926-0.5783-0.732-0.09651.1029-0.4898-1.37980.11982.1948-0.1742-0.36731.3436-0.05141.593665.2905-15.357923.7632
266.46521.3541-1.90294.6332-0.29327.00750.13750.3359-0.350.26250.3006-0.01460.9055-0.6655-0.43690.7982-0.1091-0.13680.62850.02770.651813.3174.438111.2925
275.4869-5.68824.79887.8393-5.99244.974-1.13922.10192.062-1.04780.2448-2.5479-2.03751.1574-0.36862.2254-0.2163-0.0071.80850.28581.578619.831810.5223-5.3768
286.07690.49121.47743.63912.34833.77830.0521.2574-0.9272-1.03110.5657-1.1698-0.72031.8013-0.75241.4046-0.01620.23071.6306-0.2781.173429.79441.6672-2.6829
295.58670.46061.60051.36850.66225.1168-0.4674-0.87670.55060.13350.14260.5808-0.9093-0.45210.48391.07070.14230.17840.7967-0.0081.610568.599236.044519.2877
302.92991.2403-0.43435.19822.78245.41570.1715-0.34310.29410.0731-0.18980.31910.2426-1.5760.03630.81820.10090.14980.65180.1341.575462.457126.529110.7349
312.42211.5328-0.3886.88391.26826.12960.0653-0.24040.02130.64540.2939-0.50240.8753-0.0343-0.27840.75550.04430.12760.57370.11391.435171.229221.394710.3236
321.11360.62010.29463.9671.01415.7689-0.36940.71880.9669-0.99510.8594-0.1727-1.06940.8231-0.36520.7528-0.02030.23190.49770.02111.508174.012930.10255.8327
335.4795-2.64560.05065.9543-0.50457.46440.7790.53340.77590.649-0.5548-2.00121.762-0.00570.11911.74670.02280.17051.5936-0.05211.651568.792115.8513-6.8833
342.98021.04940.1873.0993-1.18713.10380.5918-0.38370.5571-0.3243-0.5311.7648-0.5782-0.16910.94121.3569-0.3427-0.02581.22290.23662.19354.037917.96120.6064
352.22564.1469-1.18119.1748-0.38894.9899-0.049-0.9335-1.54090.39-0.4719-1.70181.04821.170.36640.58560.1248-0.0530.76290.0210.613469.5474-40.731917.5713
365.66021.29-1.84424.3864-3.83059.7217-0.4002-0.3950.8588-0.46010.295-1.23620.00770.01590.21510.5909-0.04950.06780.67980.05470.619372.1184-29.707510.5053
373.4189-0.98951.55087.3227-2.49055.17140.0707-0.1750.01880.0745-0.01010.0284-0.4579-0.4057-0.04290.48230.06680.06450.5525-0.02910.442261.2894-28.46769.214
382.8495-3.21640.62068.9111-2.91514.02350.17320.3118-0.2635-1.04450.20640.27970.3118-0.4183-0.33160.5744-0.0382-0.02520.5369-0.01740.38659.4212-34.042.0631
395.33534.7431-0.46875.8754-0.88152.12950.01782.0167-1.1166-0.66250.35921.774-0.4771-2.2801-0.07381.36260.1369-0.15751.5320.11650.821752.3903-24.8412-10.0808
404.99210.78460.87774.26161.5277.841-0.27820.33960.6828-0.3556-0.54570.153-1.6323-0.08250.22571.32260.03030.09880.86540.19450.874960.5771-14.0003-2.5495
414.2458-0.95712.02983.3439-0.50524.1708-0.26260.84160.8361-0.1379-0.2633-0.7354-0.69611.56460.16580.8635-0.0547-0.08881.01470.08680.711714.305239.4502-16.0983
425.5422-2.3724-3.36246.8707-1.50956.0174-0.78611.2464-1.2139-1.40590.3087-1.43821.07631.20220.29811.25750.11980.14360.9046-0.07170.690713.585531.1109-18.8313
432.9688-0.57270.28324.0285-1.93455.64480.1336-0.0133-1.07150.06370.1886-0.02631.1914-0.00780.13261.13880.0691-0.02340.785-0.09410.7715.806133.0254-12.4985
443.2391-2.49911.40842.4962-0.87746.9284-0.03820.5942-0.61110.9735-0.52520.60260.07320.97690.33530.99790.10760.01260.7383-0.0030.68779.737738.41-11.0267
450.9271-0.3507-1.22143.36320.55924.52820.2962-0.0907-1.25040.0053-0.39071.28580.1169-1.17430.0831.08570.09620.19711.3664-0.45791.787531.5698-48.0573-10.4849
462.748-0.5389-0.25612.1209-0.56864.34090.46371.57130.78660.3512-1.11260.7946-0.02440.25730.16960.8248-0.03840.05360.935-0.19241.325439.5409-50.5212-17.0743
471.3561-0.41010.08163.8985-1.47034.9420.4454-0.4747-0.1405-0.2941-0.6716-0.0901-0.46422.82290.20211.0287-0.50880.43721.5117-0.54731.436944.2133-47.1882-7.9166
481.44580.5456-0.27842.2487-0.26048.69850.1797-0.8770.13061.414-0.3326-0.4211.37060.15030.30270.5724-0.20910.15621.0229-0.43661.393241.9509-59.4266-9.0367
496.12621.39050.65082.4030.38125.82980.60540.6651-0.0549-0.84120.08420.37280.8172-0.09310.20390.9178-0.19580.13761.2634-0.30211.479633.1593-61.3345-12.6882
500.6201-0.1458-0.57626.95310.16338.00820.6988-0.90260.26510.4398-0.98551.0212-1.4557-1.24440.11720.9732-0.21530.12661.0081-0.16491.55337.0227-50.0949-4.4749
518.08350.06181.80520.0934-0.40122.09720.4305-0.1990.53210.8771-2.28780.88381.2251-0.64251.38111.8856-0.2553-0.21422.4582-0.46611.736547.9532-39.6843-0.5141
523.7726-0.5369-1.8593.05721.56239.6614-1.0710.2776-1.17830.8159-0.8004-0.97361.43011.08831.58551.72050.17940.2491.27830.28961.03697.99446.8303-10.8762
530.0734-0.0244-0.110.1231-0.04550.15350.25970.09-0.3701-1.41280.03070.83770.5167-0.7622-0.12881.08320.13920.29851.02470.23721.2568102.837116.4303-20.9094
544.1556-0.1802-0.38453.72070.79845.0053-0.19591.0723-0.3944-0.93810.41640.81950.89790.5801-0.04871.32870.11140.01881.29640.08750.97792.562714.2613-16.357
552.00630.00713.32514.6051-0.67146.8801-1.3198-0.52891.4709-0.17810.38461.15440.0426-1.48790.93551.11750.30470.24131.46440.23991.16189.976117.0336-8.7849
561.47221.25421.3213.8282-3.11127.480.11880.86921.23950.3095-0.34880.1332-0.36351.76-0.02651.0940.23670.08041.13190.20.9146101.836122.0474-8.4079
576.41161.2696-0.49829.21981.98420.4869-0.7324-0.15070.25680.67990.9513-2.15360.1961.94410.08940.97250.2310.21831.2830.09460.9501107.758615.8769-13.9106
584.28572.39372.49875.6481-0.19657.4244-0.2781-1.91391.25450.5095-1.02291.85870.5979-0.87-0.28071.56480.48530.67651.17580.38320.926594.829513.6515-4.6254
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'H' and (resid 4 through 35 )H4 - 35
2X-RAY DIFFRACTION2chain 'H' and (resid 36 through 51 )H36 - 51
3X-RAY DIFFRACTION3chain 'H' and (resid 52 through 68 )H52 - 68
4X-RAY DIFFRACTION4chain 'H' and (resid 69 through 87 )H69 - 87
5X-RAY DIFFRACTION5chain 'H' and (resid 88 through 97 )H88 - 97
6X-RAY DIFFRACTION6chain 'H' and (resid 98 through 107 )H98 - 107
7X-RAY DIFFRACTION7chain 'H' and (resid 108 through 136 )H108 - 136
8X-RAY DIFFRACTION8chain 'H' and (resid 137 through 145 )H137 - 145
9X-RAY DIFFRACTION9chain 'B' and (resid 5 through 21 )B5 - 21
10X-RAY DIFFRACTION10chain 'B' and (resid 22 through 30 )B22 - 30
11X-RAY DIFFRACTION11chain 'B' and (resid 31 through 78 )B31 - 78
12X-RAY DIFFRACTION12chain 'B' and (resid 79 through 114 )B79 - 114
13X-RAY DIFFRACTION13chain 'B' and (resid 115 through 134 )B115 - 134
14X-RAY DIFFRACTION14chain 'B' and (resid 135 through 145 )B135 - 145
15X-RAY DIFFRACTION15chain 'E' and (resid 5 through 21 )E5 - 21
16X-RAY DIFFRACTION16chain 'E' and (resid 22 through 30 )E22 - 30
17X-RAY DIFFRACTION17chain 'E' and (resid 31 through 44 )E31 - 44
18X-RAY DIFFRACTION18chain 'E' and (resid 45 through 68 )E45 - 68
19X-RAY DIFFRACTION19chain 'E' and (resid 69 through 87 )E69 - 87
20X-RAY DIFFRACTION20chain 'E' and (resid 88 through 97 )E88 - 97
21X-RAY DIFFRACTION21chain 'E' and (resid 98 through 107 )E98 - 107
22X-RAY DIFFRACTION22chain 'E' and (resid 108 through 114 )E108 - 114
23X-RAY DIFFRACTION23chain 'E' and (resid 115 through 127 )E115 - 127
24X-RAY DIFFRACTION24chain 'E' and (resid 128 through 137 )E128 - 137
25X-RAY DIFFRACTION25chain 'E' and (resid 138 through 145 )E138 - 145
26X-RAY DIFFRACTION26chain 'G' and (resid 1 through 113 )G1 - 113
27X-RAY DIFFRACTION27chain 'G' and (resid 114 through 122 )G114 - 122
28X-RAY DIFFRACTION28chain 'G' and (resid 123 through 152 )G123 - 152
29X-RAY DIFFRACTION29chain 'D' and (resid 4 through 30 )D4 - 30
30X-RAY DIFFRACTION30chain 'D' and (resid 31 through 57 )D31 - 57
31X-RAY DIFFRACTION31chain 'D' and (resid 58 through 86 )D58 - 86
32X-RAY DIFFRACTION32chain 'D' and (resid 87 through 113 )D87 - 113
33X-RAY DIFFRACTION33chain 'D' and (resid 114 through 132 )D114 - 132
34X-RAY DIFFRACTION34chain 'D' and (resid 133 through 152 )D133 - 152
35X-RAY DIFFRACTION35chain 'A' and (resid 3 through 17 )A3 - 17
36X-RAY DIFFRACTION36chain 'A' and (resid 18 through 27 )A18 - 27
37X-RAY DIFFRACTION37chain 'A' and (resid 28 through 76 )A28 - 76
38X-RAY DIFFRACTION38chain 'A' and (resid 77 through 113 )A77 - 113
39X-RAY DIFFRACTION39chain 'A' and (resid 114 through 132 )A114 - 132
40X-RAY DIFFRACTION40chain 'A' and (resid 133 through 152 )A133 - 152
41X-RAY DIFFRACTION41chain 'I' and (resid 1 through 22 )I1 - 22
42X-RAY DIFFRACTION42chain 'I' and (resid 23 through 34 )I23 - 34
43X-RAY DIFFRACTION43chain 'I' and (resid 35 through 59 )I35 - 59
44X-RAY DIFFRACTION44chain 'I' and (resid 60 through 74 )I60 - 74
45X-RAY DIFFRACTION45chain 'C' and (resid 1 through 16 )C1 - 16
46X-RAY DIFFRACTION46chain 'C' and (resid 17 through 34 )C17 - 34
47X-RAY DIFFRACTION47chain 'C' and (resid 35 through 44 )C35 - 44
48X-RAY DIFFRACTION48chain 'C' and (resid 45 through 56 )C45 - 56
49X-RAY DIFFRACTION49chain 'C' and (resid 57 through 65 )C57 - 65
50X-RAY DIFFRACTION50chain 'C' and (resid 66 through 71 )C66 - 71
51X-RAY DIFFRACTION51chain 'C' and (resid 72 through 76 )C72 - 76
52X-RAY DIFFRACTION52chain 'F' and (resid 1 through 16 )F1 - 16
53X-RAY DIFFRACTION53chain 'F' and (resid 17 through 22 )F17 - 22
54X-RAY DIFFRACTION54chain 'F' and (resid 23 through 34 )F23 - 34
55X-RAY DIFFRACTION55chain 'F' and (resid 35 through 44 )F35 - 44
56X-RAY DIFFRACTION56chain 'F' and (resid 45 through 54 )F45 - 54
57X-RAY DIFFRACTION57chain 'F' and (resid 55 through 65 )F55 - 65
58X-RAY DIFFRACTION58chain 'F' and (resid 66 through 73 )F66 - 73

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