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- PDB-8bue: Structure of DDB1 bound to Z11-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bue
TitleStructure of DDB1 bound to Z11-engaged CDK12-cyclin K
Components
  • Cyclin-K
  • Cyclin-dependent kinase 12
  • DNA damage-binding protein 1
KeywordsLIGASE / kinase / cyclin / ubiquitin / degrader
Function / homology
Function and homology information


cyclin K-CDK12 complex / cyclin K-CDK13 complex / nuclear cyclin-dependent protein kinase holoenzyme complex / regulation of MAP kinase activity / cyclin/CDK positive transcription elongation factor complex / negative regulation by host of viral genome replication / positive regulation by virus of viral protein levels in host cell / epigenetic programming in the zygotic pronuclei / spindle assembly involved in female meiosis / negative regulation of stem cell differentiation ...cyclin K-CDK12 complex / cyclin K-CDK13 complex / nuclear cyclin-dependent protein kinase holoenzyme complex / regulation of MAP kinase activity / cyclin/CDK positive transcription elongation factor complex / negative regulation by host of viral genome replication / positive regulation by virus of viral protein levels in host cell / epigenetic programming in the zygotic pronuclei / spindle assembly involved in female meiosis / negative regulation of stem cell differentiation / Cul4-RING E3 ubiquitin ligase complex / UV-damage excision repair / cyclin-dependent protein serine/threonine kinase activator activity / positive regulation of DNA-templated transcription, elongation / [RNA-polymerase]-subunit kinase / biological process involved in interaction with symbiont / WD40-repeat domain binding / regulation of mitotic cell cycle phase transition / Cul4A-RING E3 ubiquitin ligase complex / Cul4B-RING E3 ubiquitin ligase complex / ubiquitin ligase complex scaffold activity / negative regulation of reproductive process / negative regulation of developmental process / regulation of cyclin-dependent protein serine/threonine kinase activity / cullin family protein binding / HIV elongation arrest and recovery / Pausing and recovery of HIV elongation / RNA polymerase II transcribes snRNA genes / viral release from host cell / regulation of signal transduction / ectopic germ cell programmed cell death / cyclin-dependent kinase / positive regulation of viral genome replication / Formation of HIV elongation complex in the absence of HIV Tat / cyclin-dependent protein serine/threonine kinase activity / RNA Polymerase II Transcription Elongation / Formation of RNA Pol II elongation complex / positive regulation of gluconeogenesis / RNA Polymerase II Pre-transcription Events / cyclin binding / RNA polymerase II CTD heptapeptide repeat kinase activity / proteasomal protein catabolic process / RNA splicing / nucleotide-excision repair / Recognition of DNA damage by PCNA-containing replication complex / TP53 Regulates Transcription of DNA Repair Genes / positive regulation of transcription elongation by RNA polymerase II / SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription / DNA Damage Recognition in GG-NER / regulation of circadian rhythm / Dual Incision in GG-NER / Transcription-Coupled Nucleotide Excision Repair (TC-NER) / Formation of TC-NER Pre-Incision Complex / mRNA processing / Wnt signaling pathway / Formation of Incision Complex in GG-NER / Dual incision in TC-NER / Gap-filling DNA repair synthesis and ligation in TC-NER / positive regulation of protein catabolic process / cellular response to UV / rhythmic process / protein-macromolecule adaptor activity / site of double-strand break / Neddylation / ubiquitin-dependent protein catabolic process / proteasome-mediated ubiquitin-dependent protein catabolic process / transcription by RNA polymerase II / protein autophosphorylation / damaged DNA binding / chromosome, telomeric region / protein ubiquitination / protein kinase activity / nuclear speck / cell cycle / cell division / protein serine kinase activity / DNA repair / apoptotic process / DNA damage response / protein-containing complex binding / nucleolus / regulation of transcription by RNA polymerase II / negative regulation of apoptotic process / protein kinase binding / positive regulation of transcription by RNA polymerase II / protein-containing complex / DNA binding / extracellular space / extracellular exosome / nucleoplasm / ATP binding / nucleus / cytoplasm
Similarity search - Function
Cyclin-T2-like, C-terminal domain / Haspin like kinase domain / Cyclin, C-terminal domain / Cyclin_C / Cyclin/Cyclin-like subunit Ssn8 / Cleavage/polyadenylation specificity factor, A subunit, N-terminal / Mono-functional DNA-alkylating methyl methanesulfonate N-term / Cleavage/polyadenylation specificity factor, A subunit, C-terminal / CPSF A subunit region / Cyclin, N-terminal ...Cyclin-T2-like, C-terminal domain / Haspin like kinase domain / Cyclin, C-terminal domain / Cyclin_C / Cyclin/Cyclin-like subunit Ssn8 / Cleavage/polyadenylation specificity factor, A subunit, N-terminal / Mono-functional DNA-alkylating methyl methanesulfonate N-term / Cleavage/polyadenylation specificity factor, A subunit, C-terminal / CPSF A subunit region / Cyclin, N-terminal / Cyclin, N-terminal domain / Cyclin-like / domain present in cyclins, TFIIB and Retinoblastoma / Cyclin-like superfamily / WD40-repeat-containing domain superfamily / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / WD40/YVTN repeat-like-containing domain superfamily / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily
Similarity search - Domain/homology
Chem-RVU / Cyclin-K / DNA damage-binding protein 1 / Cyclin-dependent kinase 12
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.25 Å
AuthorsKozicka, Z. / Kempf, G. / Petzold, G. / Thoma, N.H.
Funding supportEuropean Union, Switzerland, 7items
OrganizationGrant numberCountry
European Research Council (ERC)666068European Union
Swiss National Science Foundation31003A_179541 Switzerland
Swiss National Science Foundation310030_301206 Switzerland
Swiss Cancer League4980-02-2020 Switzerland
Swiss National Science FoundationCRSII5_186230 Switzerland
Marie Sklodowska-Curie Actions, FragNET ITN765445European Union
Other private Switzerland
CitationJournal: Nat.Chem.Biol. / Year: 2024
Title: Design principles for cyclin K molecular glue degraders.
Authors: Kozicka, Z. / Suchyta, D.J. / Focht, V. / Kempf, G. / Petzold, G. / Jentzsch, M. / Zou, C. / Di Genua, C. / Donovan, K.A. / Coomar, S. / Cigler, M. / Mayor-Ruiz, C. / Schmid-Burgk, J.L. / ...Authors: Kozicka, Z. / Suchyta, D.J. / Focht, V. / Kempf, G. / Petzold, G. / Jentzsch, M. / Zou, C. / Di Genua, C. / Donovan, K.A. / Coomar, S. / Cigler, M. / Mayor-Ruiz, C. / Schmid-Burgk, J.L. / Haussinger, D. / Winter, G.E. / Fischer, E.S. / Slabicki, M. / Gillingham, D. / Ebert, B.L. / Thoma, N.H.
History
DepositionNov 30, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 13, 2023Provider: repository / Type: Initial release
Revision 1.1Jan 3, 2024Group: 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA damage-binding protein 1
B: Cyclin-dependent kinase 12
C: Cyclin-K
D: DNA damage-binding protein 1
E: Cyclin-dependent kinase 12
F: Cyclin-K
G: DNA damage-binding protein 1
H: Cyclin-dependent kinase 12
I: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)501,78255
Polymers496,5589
Non-polymers5,22446
Water0
1
A: DNA damage-binding protein 1
B: Cyclin-dependent kinase 12
C: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)167,03616
Polymers165,5193
Non-polymers1,51713
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
D: DNA damage-binding protein 1
E: Cyclin-dependent kinase 12
F: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)167,42120
Polymers165,5193
Non-polymers1,90117
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
G: DNA damage-binding protein 1
H: Cyclin-dependent kinase 12
I: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)167,32519
Polymers165,5193
Non-polymers1,80516
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.329, 249.329, 218.681
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number152
Space group name H-MP3121
Space group name HallP312"
Symmetry operation#1: x,y,z
#2: -y,x-y,z+1/3
#3: -x+y,-x,z+2/3
#4: x-y,-y,-z+2/3
#5: -x,-x+y,-z+1/3
#6: y,x,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 1 through 393 or resid 709 through 1140))
d_2ens_1(chain "D" and (resid 1 through 393 or resid 709 through 1140))
d_3ens_1(chain "G" and (resid 1 through 393 or resid 709 through 1140))
d_1ens_2(chain "B" and (resid 715 through 1039 or resid 1101))
d_2ens_2chain "E"
d_3ens_2(chain "H" and (resid 715 through 1039 or resid 1101))
d_1ens_3chain "C"
d_2ens_3chain "F"
d_3ens_3chain "I"

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_1METMETGLYGLYAA1 - 3935 - 397
d_12ens_1LYSLYSHISHISAA709 - 1140409 - 840
d_21ens_1METMETGLYGLYDD1 - 3935 - 397
d_22ens_1LYSLYSHISHISDD709 - 1140409 - 840
d_31ens_1METMETGLYGLYGG1 - 3935 - 397
d_32ens_1LYSLYSHISHISGG709 - 1140409 - 840
d_11ens_2THRTHRCYSCYSBB715 - 10397 - 331
d_12ens_2RVURVURVURVUBQ1101
d_21ens_2THRTHRCYSCYSEE715 - 10397 - 331
d_22ens_2RVURVURVURVUEGA1101
d_31ens_2THRTHRCYSCYSHH715 - 10397 - 331
d_32ens_2RVURVURVURVUHVA1101
d_11ens_3THRTHRHISHISCC20 - 26724 - 271
d_21ens_3THRTHRHISHISFF20 - 26724 - 271
d_31ens_3THRTHRHISHISII20 - 26724 - 271

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(-0.47801164, -0.516363724582, 0.710544422228), (0.506911817655, 0.49846272704, 0.703260491477), (-0.717318117118, 0.696350065475, 0.0234798885679)-127.255076484, 79.5893365254, -108.042254405
2given(-0.516338642537, 0.500307072929, -0.695044774816), (-0.544812584976, 0.434284283541, 0.717339813702), (0.660737204549, 0.749059406086, 0.0483358322455)-179.337554593, -28.433355865, 34.2193183926
3given(-0.503570522366, -0.52126564659, 0.688983929195), (0.501103122734, 0.473407832682, 0.724417479318), (-0.703784334431, 0.710047286904, 0.0228136136844)-128.615904607, 79.4494380695, -107.211240536
4given(-0.512168831778, 0.505387591236, -0.694454080829), (-0.540851168193, 0.438328586666, 0.717877471422), (0.667205441839, 0.74327076677, 0.0488412289427)-179.270201367, -28.2500114449, 34.310285521
5given(-0.547806257195, -0.512440858545, 0.661296205246), (0.485430869879, 0.449084698923, 0.750119859597), (-0.681370072095, 0.731933944893, 0.00274320364461)-131.914586225, 79.7584731142, -106.953377349
6given(-0.491718741611, 0.519913674251, -0.698500143504), (-0.525405262317, 0.462539337569, 0.714147513845), (0.694378851548, 0.718155367959, 0.0457261193872)-178.88906981, -28.3107256214, 36.5580914228

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Components

#1: Protein DNA damage-binding protein 1 / DDB p127 subunit / DNA damage-binding protein a / DDBa / Damage-specific DNA-binding protein 1 / ...DDB p127 subunit / DNA damage-binding protein a / DDBa / Damage-specific DNA-binding protein 1 / HBV X-associated protein 1 / XAP-1 / UV-damaged DNA-binding factor / UV-damaged DNA-binding protein 1 / UV-DDB 1 / XPE-binding factor / XPE-BF / Xeroderma pigmentosum group E-complementing protein / XPCe


Mass: 93675.438 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: DDB1, XAP1 / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q16531
#2: Protein Cyclin-dependent kinase 12 / / Cdc2-related kinase / arginine/serine-rich / CrkRS / Cell division cycle 2-related protein kinase 7 ...Cdc2-related kinase / arginine/serine-rich / CrkRS / Cell division cycle 2-related protein kinase 7 / CDC2-related protein kinase 7 / Cell division protein kinase 12 / hCDK12


Mass: 40143.328 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: CDK12, CRK7, CRKRS, KIAA0904 / Production host: Trichoplusia ni (cabbage looper)
References: UniProt: Q9NYV4, cyclin-dependent kinase, [RNA-polymerase]-subunit kinase
#3: Protein Cyclin-K


Mass: 31700.471 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: CCNK, CPR4 / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: O75909
#4: Chemical...
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 43 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-RVU / ~{N}-(1~{H}-benzimidazol-2-yl)-1-(2-methoxy-5-methyl-phenyl)-5-oxidanylidene-pyrrolidine-3-carboxamide


Mass: 364.398 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C20H20N4O3 / Feature type: SUBJECT OF INVESTIGATION
Has ligand of interestY

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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: 3.93 Å3/Da / Density % sol: 68.68 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 1.45 M ammonium sulphate, 0.07 M HEPES, pH 7.1

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1 Å
DetectorType: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Sep 21, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.246→215.925 Å / Num. obs: 98057 / % possible obs: 95.9 % / Redundancy: 21 % / CC1/2: 0.999 / Net I/σ(I): 14.4
Reflection shellResolution: 3.246→3.45 Å / Num. unique obs: 4908 / CC1/2: 0.414

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSdata reduction
Cootmodel building
STARANISOdata scaling
autoPROCdata processing
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.25→60.41 Å / SU ML: 0.3353 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 23.6711
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2131 4845 4.94 %
Rwork0.1842 93152 -
obs0.1857 97997 79.3 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 143.52 Å2
Refinement stepCycle: LAST / Resolution: 3.25→60.41 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33677 0 296 0 33973
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.006134644
X-RAY DIFFRACTIONf_angle_d0.883346872
X-RAY DIFFRACTIONf_chiral_restr0.05415167
X-RAY DIFFRACTIONf_plane_restr0.00635984
X-RAY DIFFRACTIONf_dihedral_angle_d11.888212946
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.09013479141
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.16897919578
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.932039673087
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.86545615747
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.627930687435
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.571236463656
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.25-3.280.424680.3454179X-RAY DIFFRACTION4.59
3.28-3.320.4369170.3437467X-RAY DIFFRACTION11.85
3.32-3.360.3781340.3415930X-RAY DIFFRACTION23.77
3.36-3.40.3402690.3291347X-RAY DIFFRACTION35.08
3.4-3.450.3626870.31061735X-RAY DIFFRACTION44.48
3.45-3.50.3031910.29012012X-RAY DIFFRACTION51.54
3.5-3.550.27011140.28692188X-RAY DIFFRACTION56.27
3.55-3.60.32791290.27812347X-RAY DIFFRACTION60.39
3.6-3.660.25481280.27742622X-RAY DIFFRACTION67.44
3.66-3.720.29021490.26832822X-RAY DIFFRACTION72.66
3.72-3.780.28341660.263034X-RAY DIFFRACTION77.99
3.78-3.850.31561870.25363226X-RAY DIFFRACTION83.55
3.85-3.920.24461760.24973493X-RAY DIFFRACTION90.17
3.92-40.26582070.23763735X-RAY DIFFRACTION95.98
4-4.090.21911990.22463905X-RAY DIFFRACTION99.37
4.09-4.180.23812120.2043868X-RAY DIFFRACTION100
4.19-4.290.2111860.1963918X-RAY DIFFRACTION100
4.29-4.410.20251850.18113907X-RAY DIFFRACTION100
4.41-4.540.20482320.17253903X-RAY DIFFRACTION100
4.54-4.680.2011840.17153927X-RAY DIFFRACTION100
4.68-4.850.20812220.16193889X-RAY DIFFRACTION100
4.85-5.040.20482230.16733904X-RAY DIFFRACTION99.98
5.04-5.270.20861810.17853944X-RAY DIFFRACTION100
5.27-5.550.22611750.18323954X-RAY DIFFRACTION100
5.55-5.90.21632010.18433940X-RAY DIFFRACTION100
5.9-6.350.22682320.19123905X-RAY DIFFRACTION100
6.35-6.990.24711990.19373971X-RAY DIFFRACTION100
6.99-80.19522290.1753959X-RAY DIFFRACTION100
8-10.070.16812240.1374004X-RAY DIFFRACTION100
10.07-60.410.17781990.15464117X-RAY DIFFRACTION99.24
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)
11.115155305230.19966910392-0.2625760230240.516375076485-0.327048574260.806234295786-0.0194157253164-0.414134550447-0.0985468989240.3658183437460.0112600146215-0.1370529208670.09565834991240.281941256306-0.01425871170531.555835596610.0592893356692-0.292554837361.33020664806-0.02958693058391.39380742895-60.9396114856-3.643223177230.4801138453
22.72781412356-0.207976539211-0.2026330952633.57533135584-0.3819450194620.5581032460850.16543150955-0.03229390426670.08471930698370.239377377958-0.1835519833270.146025043118-0.246113944545-0.1364499684650.01238740665711.421044656-0.0887354181679-0.0351863077821.07250536503-0.09616367918281.12659554581-88.777761448416.073248959824.6821953837
31.61919637258-0.403089762071-0.3773489366750.634513953694-0.3393363205331.105318766120.121962333321-0.08753539378590.2774091224380.251574225562-0.030574360176-0.406890630333-0.315790156420.3061736463470.0255601931891.56940149634-0.128600522413-0.1386716533991.19886953078-0.2067706554481.38890343969-63.231215398329.404742034221.2339228443
41.43567707478-0.0612382801537-0.9517208354150.722497578239-0.8948737528951.835760544330.0929490495560.1708773497750.369718095486-0.06717993303440.1830316068210.0887352291978-0.437091985801-0.10608514251-0.01817426281191.40530289709-0.0523597392431-0.09542321984751.24299778231-0.1092625124771.42748491937-61.96549002231.4306238324-14.8813936112
52.49355502172-0.02343636529780.2316526665593.04314312054-1.886900404790.828865639913-0.09636569114530.142372622862-0.251251714980.048577773395-0.02620943986860.0147233716415-0.1432337710070.110837060328-0.01090833725121.50878655613-0.0551215147634-0.006400126669491.36085243058-0.2447577833281.26045507714-57.154397293719.8481662369-12.2123679895
62.8518042067-1.30669634507-0.4274811855061.629752156050.04633721642612.21607700506-0.158621126794-0.0312341658104-0.03945861280010.1328201807750.249916130694-0.4274706593670.1690744760560.517143964222-0.06050731297681.3461395406-0.0777631220409-0.1265308552281.33117124516-0.2261282472251.6318407408-45.52910538346.71233317915-4.66629276018
71.97950617572-0.04235736592211.098562808194.14892684251-0.624418223031.938428584850.3329447757880.2214468597910.2268789186520.27352705699-0.3264592726610.2123068740360.1188138121140.119814047083-0.09729992718531.40277177269-0.06303058110760.09901190311451.2225798747-0.08253216325671.0850473854-61.033110707140.4828051466-42.3221084477
81.735822024640.45858607589-0.2179369788412.16310468135-1.052467790462.14397436501-0.0417133047432-0.0802094856840.294104367850.3458013163570.166801273425-0.698800970836-0.3649966948230.416179683941-0.002851600282021.34241478969-0.185606910175-0.01785468198551.19876843287-0.2518137765071.54443068424-45.639660680443.2043262349-31.7432144245
90.526494058109-0.6483455365360.04252720711611.979853738490.334713648281.248275037660.1560482191230.0149841259738-0.0414862062524-0.2741244565480.0671134209664-0.690124431273-0.147248266730.235557294842-0.01396467106131.41935701789-0.03411519671390.1777919545321.26835655265-0.1719607490121.54733722962-45.493821978823.9501660174-45.0061378586
101.70424877701-1.146169056920.8547386615593.371009893290.792673821361.00177103719-0.3654389312290.471964383894-0.966721619926-0.7498570875770.349630695386-0.7047515534120.445146171119-0.04594534782040.01379984146071.48443193880.0457079619341-0.03062912442931.2907915668-0.3488559011091.59298542874-49.986578558313.1687354134-54.1566217363
110.24143687683-0.6324613507220.06322139275713.57702912791-1.138204719080.924855249645-0.4594008569351.756426291961.901854171690.0598848504060.122182422211-1.73757552364-0.5263825344180.3351516959870.1264341793611.80327199362-0.0807477721084-0.01956526749841.55209278815-0.1328990609532.04102801282-45.278989363833.069178819-55.0913345009
122.32593116976-0.5923199639030.1284356747191.071198430360.3303773184161.10010838433-0.08286251644650.3835305611680.0209929338809-0.4991222855530.131221762562-0.0961721745685-0.2298514422010.272409512371-0.02030988518591.68455402324-0.2635002443450.1211817598971.147758895160.04824194506481.04264812246-76.16904268766.1395485515-71.5822436446
131.76296637576-0.501948725637-0.4536412054850.658472941322-0.4830284649240.612410168981-0.187541938942-0.2016279178270.216464968861-0.2102547516020.196189459446-0.297696535495-0.3047769377350.365811895076-0.06864863272821.44758607935-0.19134954844-0.05314255631461.14842749246-0.1769271061481.23213397475-70.593867574671.7757944427-43.5999063849
141.971982299480.497523267211-1.024774018371.19872961845-0.9735597795182.394680511680.0273640448753-0.193004704656-0.0258085771033-0.202715438587-0.0114003271279-0.1679420012010.1864323138070.2476346487370.01100617280841.10529833589-0.1231087847-0.1249315746731.14862906162-0.1087919050191.01033345265-80.875767911858.6664716118-29.1389284567
151.334892336450.1542550948430.3104757849961.39865815925-0.6045427266981.95041163882-0.0669612268325-0.1213886308720.454068740261-0.163073233740.04867753459710.163401520629-0.435050211867-0.439137424194-0.06871668029751.456399410490.0157042299065-0.1551370821961.04730762778-0.1388991514151.32195253291-98.503988001579.2835853984-43.7179353836
162.27446660696-0.186605733585-1.011031428870.9683100651951.162344264952.64299650154-0.0687475949141-0.140508324488-0.101297674111-0.1536318324180.02654905049530.2898770981340.143054248474-0.1504285856120.008179271584441.317219202680.00958634426229-0.1996433450351.16890562469-0.07144452445181.28244593247-121.02954870951.9274858903-48.0163939143
172.709882228080.0056913129140.1030725947092.56844958271.207950792093.13763594722-0.06529767905360.3124476986880.0279192489319-0.8943584912640.1422404863270.249354531339-0.582528150672-0.3210913100520.01809614520611.59788138980.104797416172-0.2551504025281.09677914925-0.06396407376731.17157480212-113.35313697856.1469277625-71.2896910135
183.33266082117-0.46539083466-2.113475899752.477789514210.4879119085164.031599386940.0437761736825-0.812338677547-0.5972434553310.185341112505-0.01203748015410.0895589158763-0.0184968560380.01077111589520.05442522142921.2410866060.0112411472554-0.002772187545861.247437184830.05345882400681.19389648074-147.2705576436.5808110635-35.8451125029
191.545977850030.629444520577-0.4509644536842.01383301323-0.2389321397251.52724988361-0.1538084813160.276344210664-0.44817783842-0.107009934813-0.03299504608760.3156699438120.0496156581045-0.534217767314-0.02684831822841.086697788510.0988771973481-0.1768172173290.996388643693-0.01061827716841.19569497135-150.69184701848.8816515799-44.7189935265
202.178694483880.252844716554-0.6086688591861.924862224920.3536909000462.39882596813-0.0681816222248-0.1066283097730.307671749396-0.195460620954-0.173630206019-0.250734656319-0.719509104576-0.940407057509-0.1261527098591.549801179980.200275606383-0.03229272567451.223279433050.02965237476791.24246559018-153.11754820560.869003325-46.4043372262
212.23756236356-1.71383675695-0.06332469179013.63485266339-0.2864113852261.27387873323-0.310971343197-0.3228553858540.6945580368230.268393330277-0.126347496108-0.539994832133-1.498634186530.5001265664960.008571881831291.373606074650.187216802215-0.3131281210381.22742903364-0.2531149595181.44412044175-142.45978786557.5376299514-38.8995359977
220.5697126495880.3593319950770.1661920536671.215076624991.126233016471.993041359530.06852381641720.301651441195-0.07998930634660.05042140472280.0200599284933-0.1282643293910.357417609377-0.034492669942-0.03376839071191.175699980920.0693330746645-0.07229219580461.12229135039-0.0256818874851.14789827546-148.83229674234.8181055272-58.3254558674
230.419040153683-0.896220152178-0.3541191982141.81100036630.6926745776322.348513801510.1081376918090.491485749558-0.520785083320.0506247225856-0.0764566077793-0.6772905962240.5601611814270.812967043768-0.1096552460951.477070962520.125764576998-0.1465726606571.04217151348-0.01971806050411.3091440269-147.19871349220.7470132708-63.4834338867
242.23220006625-0.124689036514-2.266933469522.473741158622.290173772034.27363073720.611515389093-1.16557928919-0.2319862188581.17262788549-0.406444953321.97592098416-0.0304746012395-1.91460097358-0.07636480517431.350661923120.07919744290920.1609842471711.56811750775-0.03304888080921.63574417106-160.37760473631.4069346163-51.9953316729
250.9972730344680.1022708954210.1417193555841.17698910452-0.169707011562.62380106509-0.0125345185440.00349038778615-0.02011274948440.00158424796505-0.02697147111530.636021889097-0.10456486279-0.423740527785-0.01655365739321.333383029280.1067553666740.01939693916711.303874880270.04325217182871.56305277848-172.84187049919.2761359268-8.18971812138
261.64584621510.4025491645430.2987593015072.21563160659-0.1218432554652.45957338471-0.02878774829390.01852259495950.3075425024950.215095481950.06698286337990.248780326268-0.5182539856-0.09543898635710.01817309977051.652664948560.153537574788-0.03456641588510.9999564945070.02702152615521.37330718942-154.52574000843.9384577851-8.2544515715
271.817537016750.1609363071860.04327443995991.82756329654-0.2892516897591.07645629759-0.142630852548-0.5414867741250.1252625874610.6158293237140.05069920933640.0894469588128-0.386904804689-0.101622976091-0.04715180908321.67574338120.1522332455490.04098695132881.05849289941-0.08369536878811.19654707813-146.40303358335.074321641713.9608632826
281.545003555020.4444412411290.632893467921.89951531543-0.1173249889150.66162608386-0.1043731043980.04410869981520.1325239959490.3659954192380.0268520648478-0.348056598886-0.1851467235580.165967630508-0.009338507165591.469142682410.0003654457262490.01135229802021.1781803492-0.05574959448441.35952598969-121.3936639368.317237484615.5761784224
290.545653878437-0.4498874525231.185051215251.68902121694-0.3314926736422.30289513772-0.623306649655-0.4650714172880.337872764470.03083462848770.089520877747-0.306499539008-0.357159169037-0.2329448389720.1997824787641.415877440810.08166577579930.1386090526411.249741217620.01236129086391.2437144096-126.40414031412.214946586714.6485087423
303.125432095780.06049849777680.2077134020041.835391908430.6567930728292.763819243480.117862256501-0.246846683852-0.24092661924-0.07975316845230.04229969012090.229711443844-0.0809549111188-0.0413031426101-0.01773635904441.26943804507-0.07968814861230.09007084482160.897209562154-0.01769439012391.04018470365-134.72321047-3.563115862777.53293848628
311.472320241910.6179460277030.1476829306583.1097952074-0.7800147989331.805365143040.00651404582192-0.240626549594-0.1851867902020.212866782104-0.122683377890.604908065078-0.126031359039-0.261886225488-0.03042292078431.249098794330.02787223558640.04785545961341.040092111140.00913495006161.14546424593-149.292988228-4.060424833198.69719730207
323.939432444681.164691834741.418444300141.843461461730.9734946632023.59601882743-0.3084548793730.489455355227-0.299048194954-0.1653740613340.06607825443650.05259571726730.2575353490990.548022014029-0.01335452360171.37437774114-0.0149244173364-0.07200893037231.15758763813-0.03589552692241.188071116-98.316741672-7.7426468525621.2821668308
334.3561743460.2150403041180.377926453270.8393683397730.2664647365420.389184873213-0.369153340373-0.922170318524-1.447487600730.6764828029960.151193379694-0.1345746759240.3750689900820.2879671593930.02426544364431.955254498720.0924102616310.052253869651.116667698880.08601838627951.18722469645-106.152386433-14.268821705135.5825287324
342.34688505328-0.2822383899030.4806758945211.37157228705-0.4399071868781.966734427580.147591558811-0.4952482585290.2611940086890.315550738717-0.2629069612140.107029234584-0.3965512012550.0121710425352-0.01915188740681.47335109988-0.05367068854790.09251452711511.15928311471-0.1395492393380.944043552868-113.206019557-5.3455213758934.2882008929
350.5027585237640.4516072810940.3155492489752.256488235930.7956311934230.777112064614-0.09843334637150.0855766857665-0.009493851097140.0330035948829-0.1631782710240.6421775356250.403171616211-0.525284224793-0.02143708250051.37526348931-0.06834472410350.1385001320471.00225436275-0.02787968720721.15640369126-112.653758228-24.921971225620.1161609874
362.26131388660.8510895035870.1988679472861.552015529061.542678184362.1595174586-0.2053575913840.0346332335489-0.7013003529630.003314086405790.3149473927960.03930221618880.8124559236720.09786354574730.006237754481291.640904869950.02788149761460.2372361381971.14238659507-0.06792026636341.12386448154-109.677949817-34.7657395389.30731540711
373.259004428130.9065426329052.668868101192.152471943421.345610202142.360828162290.0822546668908-1.475470729210.08124021854181.04995910134-0.250048746249-1.537856893241.008732231351.08710518287-0.01725234531681.731420499260.0998460216871-0.05197183627321.452737604290.1061918549551.34460083596-100.802754705-28.534472809826.335353591
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 through 716 )AA1 - 7161 - 402
22chain 'A' and (resid 717 through 819 )AA717 - 819403 - 505
33chain 'A' and (resid 820 through 1140 )AA820 - 1140506 - 826
44chain 'B' and (resid 715 through 794 )BB715 - 7941 - 80
55chain 'B' and (resid 795 through 890 )BB795 - 89081 - 176
66chain 'B' and (resid 891 through 1043 )BB891 - 1043177 - 329
77chain 'C' and (resid 20 through 42 )CD20 - 421 - 23
88chain 'C' and (resid 43 through 151 )CD43 - 15124 - 132
99chain 'C' and (resid 152 through 218 )CD152 - 218133 - 199
1010chain 'C' and (resid 219 through 243 )CD219 - 243200 - 224
1111chain 'C' and (resid 244 through 267 )CD244 - 267225 - 248
1212chain 'D' and (resid 1 through 307 )DE1 - 3071 - 307
1313chain 'D' and (resid 308 through 761 )DE308 - 761308 - 448
1414chain 'D' and (resid 762 through 856 )DE762 - 856449 - 543
1515chain 'D' and (resid 857 through 1140 )DE857 - 1140544 - 827
1616chain 'E' and (resid 715 through 890 )EF715 - 8901 - 176
1717chain 'E' and (resid 891 through 1039 )EF891 - 1039177 - 325
1818chain 'F' and (resid 20 through 42 )FH20 - 421 - 23
1919chain 'F' and (resid 43 through 106 )FH43 - 10624 - 87
2020chain 'F' and (resid 107 through 135 )FH107 - 13588 - 116
2121chain 'F' and (resid 136 through 150 )FH136 - 150117 - 131
2222chain 'F' and (resid 151 through 218 )FH151 - 218132 - 199
2323chain 'F' and (resid 219 through 243 )FH219 - 243200 - 224
2424chain 'F' and (resid 244 through 267 )FH244 - 267225 - 248
2525chain 'G' and (resid 1 through 307 )GI1 - 3071 - 307
2626chain 'G' and (resid 308 through 795 )GI308 - 795308 - 481
2727chain 'G' and (resid 796 through 1140 )GI796 - 1140482 - 826
2828chain 'H' and (resid 715 through 794 )HJ715 - 7941 - 80
2929chain 'H' and (resid 795 through 832 )HJ795 - 83281 - 118
3030chain 'H' and (resid 833 through 890 )HJ833 - 890119 - 176
3131chain 'H' and (resid 891 through 1043 )HJ891 - 1043177 - 329
3232chain 'I' and (resid 20 through 42 )IL20 - 421 - 23
3333chain 'I' and (resid 43 through 63 )IL43 - 6324 - 44
3434chain 'I' and (resid 64 through 150 )IL64 - 15045 - 131
3535chain 'I' and (resid 151 through 217 )IL151 - 217132 - 198
3636chain 'I' and (resid 218 through 243 )IL218 - 243199 - 224
3737chain 'I' and (resid 244 through 267 )IL244 - 267225 - 248

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