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- PDB-8but: Structure of DDB1 bound to DS61-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8but
TitleStructure of DDB1 bound to DS61-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 / regulation of cyclin-dependent protein serine/threonine kinase activity / negative regulation of reproductive process / negative regulation of developmental process / 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 / proteasomal protein catabolic process / 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 / RNA polymerase II CTD heptapeptide repeat kinase activity / cyclin binding / RNA splicing / nucleotide-excision repair / TP53 Regulates Transcription of DNA Repair Genes / Recognition of DNA damage by PCNA-containing replication complex / 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 / Neddylation / site of double-strand break / ubiquitin-dependent protein catabolic process / proteasome-mediated ubiquitin-dependent protein catabolic process / transcription by RNA polymerase II / protein autophosphorylation / chromosome, telomeric region / damaged DNA binding / protein kinase activity / protein ubiquitination / nuclear speck / cell cycle / cell division / DNA repair / protein serine kinase activity / 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-RQ5 / 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. / Focht, V. / 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 1.1Mar 27, 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)499,81933
Polymers496,5589
Non-polymers3,26124
Water00
1
A: DNA damage-binding protein 1
B: Cyclin-dependent kinase 12
C: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)166,60611
Polymers165,5193
Non-polymers1,0878
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)166,51010
Polymers165,5193
Non-polymers9917
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)166,70212
Polymers165,5193
Non-polymers1,1839
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.701, 249.701, 218.495
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_2chain "B"
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_2RQ5RQ5RQ5RQ5BN1101
d_21ens_2THRTHRCYSCYSEE715 - 10397 - 331
d_22ens_2RQ5RQ5RQ5RQ5EV1101
d_31ens_2THRTHRCYSCYSHH715 - 10397 - 331
d_32ens_2RQ5RQ5RQ5RQ5HDA1101
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(-0.47817344362, -0.511692566202, 0.71380730979), (0.505508983923, 0.504270823618, 0.700122563284), (-0.718199711076, 0.695616024931, 0.017536272975)-127.518926552, 79.6158049442, -108.269702082
2given(-0.51596734892, 0.501126963684, -0.694729775609), (-0.548038232598, 0.430205893301, 0.717340215644), (0.658355367912, 0.750862607698, 0.052664541228)-179.49864905, -28.5524172442, 33.9366137605
3given(-0.512499157514, -0.516241922515, 0.686177011409), (0.495659787189, 0.474678032787, 0.727325333364), (-0.701188982309, 0.712863972037, 0.012608269558)-129.487353968, 79.2832229682, -107.423253577
4given(-0.510374288836, 0.504589277612, -0.696353176351), (-0.542534844712, 0.439337004912, 0.715988085368), (0.667213629633, 0.743217772281, 0.0495309539315)-179.379329212, -28.3628155732, 34.2137373239
5given(-0.551754116132, -0.513555927764, 0.657135986223), (0.480369572716, 0.448411966142, 0.753771704317), (-0.681771566538, 0.7315647734, -0.000716506456213)-132.373349687, 79.8026776841, -107.142818781
6given(-0.494773220764, 0.521731406903, -0.694978991816), (-0.51919656537, 0.463835811824, 0.717837910797), (0.696874727998, 0.715997680667, 0.0413876159877)-179.245874294, -27.8503287726, 36.647052813

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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


Mass: 96.063 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-RQ5 / 2-[[6-[[4-(2-hydroxyethyloxy)phenyl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol


Mass: 414.501 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C21H30N6O3 / 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: 1.374 M ammonium sulfate, 0.07 M HEPES pH 7.3

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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: Jun 27, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.246→216.248 Å / Num. obs: 105567 / % possible obs: 94.2 % / Redundancy: 20.8 % / CC1/2: 0.999 / Net I/σ(I): 15.3
Reflection shellResolution: 3.246→3.416 Å / Num. unique obs: 5277 / CC1/2: 0.392

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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: 0.3333 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.8126
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2167 5198 4.96 %
Rwork0.1968 99700 -
obs0.1978 104898 85.21 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 136.6 Å2
Refinement stepCycle: LAST / Resolution: 3.25→60.41 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33636 0 195 0 33831
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.003334518
X-RAY DIFFRACTIONf_angle_d0.674446679
X-RAY DIFFRACTIONf_chiral_restr0.04665165
X-RAY DIFFRACTIONf_plane_restr0.0045968
X-RAY DIFFRACTIONf_dihedral_angle_d11.440612936
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.04521340826
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.11944758407
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.998821446303
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.890328287935
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.628080786594
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.549561304413
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.25-3.290.369150.3595240X-RAY DIFFRACTION6.26
3.29-3.330.2527320.3519770X-RAY DIFFRACTION19.76
3.33-3.370.3543710.33431547X-RAY DIFFRACTION40.15
3.37-3.410.3754960.32321935X-RAY DIFFRACTION49.61
3.41-3.460.36681170.37362260X-RAY DIFFRACTION58.22
3.46-3.50.31681100.30842665X-RAY DIFFRACTION69.15
3.5-3.550.31590.30063080X-RAY DIFFRACTION79.21
3.55-3.610.27211950.29173327X-RAY DIFFRACTION85.97
3.61-3.660.34271880.32233619X-RAY DIFFRACTION93.08
3.66-3.720.30251920.30633809X-RAY DIFFRACTION98.16
3.72-3.790.32531980.26993849X-RAY DIFFRACTION99.9
3.79-3.860.26032260.26333849X-RAY DIFFRACTION99.98
3.86-3.930.25931150.26422107X-RAY DIFFRACTION54.69
3.93-4.010.23982140.23713872X-RAY DIFFRACTION100
4.01-4.10.22922010.2193926X-RAY DIFFRACTION99.98
4.1-4.190.22652160.20633849X-RAY DIFFRACTION100
4.19-4.30.21381780.19693911X-RAY DIFFRACTION100
4.3-4.410.17991920.18683894X-RAY DIFFRACTION100
4.41-4.540.20092260.18093884X-RAY DIFFRACTION100
4.54-4.690.20021900.17383874X-RAY DIFFRACTION100
4.69-4.860.19742180.17363881X-RAY DIFFRACTION100
4.86-5.050.20442180.18123881X-RAY DIFFRACTION99.98
5.05-5.280.20471810.18673939X-RAY DIFFRACTION100
5.28-5.560.2291770.20013948X-RAY DIFFRACTION100
5.56-5.910.23252030.19923947X-RAY DIFFRACTION100
5.91-6.370.23562280.20023884X-RAY DIFFRACTION100
6.37-7.010.27151950.20393943X-RAY DIFFRACTION100
7.01-8.020.20612270.18133931X-RAY DIFFRACTION100
8.02-10.090.16532240.1433983X-RAY DIFFRACTION99.95
10.09-60.410.16321960.15624096X-RAY DIFFRACTION98.83
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)
11.527827918150.461628376846-0.3220384158590.985329393004-0.2358655127950.905918066655-0.0571344495283-0.373703964296-0.1741370266460.3747059266410.0566142367176-0.238662104880.1864894031780.3371410123370.007619953214921.251465661130.147644548609-0.2871572158841.17711356364-0.02811127749321.20969352712-59.5572738313-6.5011718354929.6821596803
22.86668161428-0.280646106759-0.8001304092212.463187119790.1247787248740.6241753540020.0437953061286-0.3442315345680.100769733580.2479291405630.1479866969390.0175767321752-0.162046446275-0.03512445372850.02074960707541.20785893788-0.0517413587085-0.03462110869690.935107107255-0.09102785482490.953623340602-84.603162717317.960901724528.6919628736
31.96475204986-0.422532090526-0.2059505144810.969363089248-0.1505551286681.187964981210.2320638176790.01354770473830.3692457607750.0904917298445-0.0217900228089-0.427555135168-0.258569077290.3940310991650.06159060777891.17429238365-0.117719833442-0.0996012215441.00032265468-0.2327104941741.13873902185-63.384958611829.444039054621.2797642604
41.212815471180.35824105015-0.8960686326531.32880797356-0.8453717903072.3940864460.1583436323460.0564151716940.408388489511-0.2033334656590.202202555354-0.0733781001328-0.564162360202-0.0988706661913-0.01103033580071.27968988437-0.0277860145264-0.06243745292811.12427535394-0.1507333135071.29540680149-61.975777354931.4413246801-14.9042100433
52.993061060390.9053085758230.119327928850.954259967239-0.1401429125140.53223985646-0.0502224364669-0.3583965859690.6108034336860.4492244287280.2628981968360.764273584733-0.599567387511-0.0696499707588-0.1449186671291.630450403920.00242166168574-0.0116847108761.23180438268-0.2800865502461.14268982354-61.948792177830.0202345934-8.59842516814
61.38978796289-0.1653069975951.000747838093.43828504239-0.599504530752.905455876970.09539242989960.151848217234-0.17242181124-0.621803769034-0.193356293681-0.1261538591-0.08360281418530.1717367735780.007468720248921.215913114940.03144509320630.05485693562341.07146804519-0.2512462424591.16304454434-54.043890224113.4977811197-14.4671794926
72.9692159411-0.631408130954-0.3398571341782.217897731-0.1553677630931.95065421026-0.1881120109310.05115264584320.3195577784030.1345316632050.204902310182-0.481770532232-0.04697756348030.7843171576510.006979997958811.19143811658-0.063417279025-0.09812008187791.33047266998-0.2821211176831.51871846511-41.05360599616.76029602132-5.84002471891
80.725667981111-0.5374415530580.1139291526390.2473823012570.1400962846140.1158823312910.9102662754730.551006497930.436007804217-0.8528942308990.28302795965-0.392550879-0.892429153498-0.329346860419-0.05470401107781.398563048520.0136158009625-0.02193460390971.44022889436-0.2095364270252.12478542993-69.74505334786.19652127438-2.34229819074
92.19832475957-0.5128417141731.030691508624.5315238682-0.04226273756072.226260863760.1845084999610.5413829092630.07200388699610.771384599748-0.02610058335890.239068196207-0.3735641771930.396404180859-0.1000754607381.14821489348-0.04163174097940.07755203587031.09346292157-0.09745151984181.04643440628-61.054310502440.5698613234-42.4135979263
101.768304758440.410697895634-0.3595499862772.45302746625-0.83031171522.6376710652-0.0268150734726-0.06176235722630.2260581519460.2114124942170.187079073762-0.535912829077-0.338094171910.4085351437090.009308664474381.15794487238-0.1532148936450.005555062817871.0739760216-0.301478381861.29309839939-45.529800323743.2937378252-31.877259929
110.541515687973-1.14562458629-0.3434103331443.125997298150.2030092765641.312182179710.070065443246-0.0527646096619-0.216595406975-0.3518701645860.117616038271-0.521587430994-0.04119855398440.1444427413250.01983777441571.12251540003-0.01541565015360.08566695045091.05473397006-0.2252358260831.34588640791-46.963737719720.9401580734-47.7123644176
121.054739169280.231847012976-1.052440261033.79968852786-1.01801613771.51268456283-0.6220866620061.222193515461.89537723776-0.713088373461-0.199402368243-1.74355552644-0.7790638945540.154086209452-0.02115007527081.51999803847-0.0940814813499-0.06910740494131.24392247232-0.01803108321811.75830904824-45.336308685533.0727992289-55.2866413085
132.02676326038-0.6063264466520.0800953060710.9106473783210.006809074040411.25941718484-0.1012668133320.3238070728540.142046317919-0.4210004745540.0966145135642-0.216203774042-0.2219507608070.337984381064-0.02868515141531.43337428378-0.2582675536250.1110673310411.01436992481-0.01719129486651.02711480103-74.644870955967.1199441719-69.1579405287
141.82038865755-0.622918714188-0.04512277939621.786133729850.06903112702992.27363772357-0.119272442615-0.331463171340.0878743954305-0.2178758771510.0370193995088-0.229435682726-0.1468228554930.202375348594-0.01535676846071.05476074032-0.158873788429-0.0361611930850.996953356758-0.1814288088980.994384708167-75.534341186765.8719774276-34.5389556446
151.15285619611-0.1189312162660.2775312724731.68873142944-0.9850034187422.74713395251-0.0337406554064-0.142060240580.377282629334-0.1244378369420.01646434527890.228621151296-0.411272499786-0.556367382038-0.07525377331041.0814991599-0.027470375366-0.1032991687290.859684703759-0.2033163739970.993256388332-97.069355168477.3301620122-41.8572180568
164.290005857341.420264382041.365439945320.5130503992040.03268351181041.94762069977-0.0342931673032-0.483743712888-0.364163129936-0.04975657507260.1325293568670.255117833691-0.004656204292410.162557709778-0.02007422412531.13413096044-0.0199520797218-0.08688790128381.08988118938-0.1577192337151.15792106901-123.48531603255.0978855302-38.2745832117
172.792582264530.537583149144-0.5489694009760.0901856317130.2203225777651.48316680579-0.202376606868-0.533085892794-0.195295009422-0.246361567196-0.100507756145-0.238007763182-0.2680127338730.155286751283-0.07416181984951.16502379432-0.0573542665127-0.08039023103171.02304022827-0.1265016643191.07817098591-121.76987407552.9991302745-45.0447290686
181.844299650060.277403276894-0.9514712646873.675335562180.5543618904943.45962881824-0.1017830253010.01888518798880.463823507858-0.0754440025729-0.01596001346070.26762063422-0.3346259523-0.367488669103-0.01828432737251.125434029550.0891846842264-0.2285696572810.998842776847-0.211804534121.09235538341-119.67233936850.7697372755-60.9754934752
193.18196593635-0.0691021706493-0.9052211765841.96466162580.1380412252923.079750724170.2861151506030.3776947431810.0806416439668-0.9423571939880.05074397364390.250635204665-0.888079368027-0.412657944905-0.01867340565951.646371271510.0541774199594-0.2425298591521.00080356077-0.07040589426481.05568246116-115.04205368657.4703749686-74.8847964552
200.38436167948-0.2212509383610.06166359345010.0847625633599-0.02312077913871.495953493650.32903554728-0.70322749135-0.1814460628970.5679631492760.8096756382-0.9028910761960.689666446162-0.238614645661-0.1304210195151.37124922460.248923231154-0.1122548342371.9175672423-0.3704871637851.57874956142-98.55713964346.0274965564-54.1088324854
211.381958455930.877230983729-0.8222359833312.378272832580.06654805655043.41369368224-0.07752139765680.0273708148549-0.2473077421560.1085962002130.08088727310050.265942603638-0.0187065168424-0.419869969421-0.1348209710.8724594867330.0422440762449-0.06752351762810.9538032804610.01295777314031.02296013168-152.20694943741.813964983-40.3044489441
223.452970799910.3616075047170.6026287676943.31435021264-0.1294198567753.37118716552-0.0867881868608-0.1296851841070.4753199546680.005177169282130.121749559394-0.172541136084-0.435118359571-0.266564757673-0.05394525676780.9279029996530.090287583346-0.1225749648410.709483425117-0.0690645285430.898127034014-148.76929832554.7327941514-44.1855036024
231.222852974250.264831932374-0.04601582616392.156718221052.231271054182.77691354809-0.08903284565730.3892573354330.0526843706309-0.195823729710.0832699207805-0.2107689777430.0480285473240.0237504022886-0.05865671988640.9345882922310.021656105136-0.08195662708070.838355826314-0.04263306983620.942221678816-148.88738413134.9020097845-58.2076049942
240.384972609033-0.338687908189-0.5005329204711.387512775351.00971030511.91518606119-0.1592858548950.221153200591-0.4903495320110.174466107673-0.021647628591-0.02094446823670.3433867274460.280499184649-0.1306495988921.207517505240.131121441354-0.07497234115611.02548827898-0.1006010849181.11944789274-147.73979017220.9107482494-63.4637864185
253.39280148266-0.298352994861-2.248816807572.215062498232.45970197944.046026423420.34729687236-0.284183226086-0.7447199537420.865268535262-0.3259888757372.00720274236-0.0927298342011-1.78780179916-0.1067558010641.03064494158-0.0001494626092710.01576066256891.23519791715-0.137494945181.27740124919-160.55239229931.3217942172-51.8801040404
260.9709864157050.0570592751155-0.0325987906451.92767244461-0.18590963222.85567110705-0.109375640780.0225807123641-0.0466295051377-0.1260319364150.1099528788150.762000113802-0.0321512375494-0.527143179692-0.03310113366391.021697658410.0963398787514-0.06245336203291.061196403320.04624491680091.26737876779-173.01527152219.1162257566-7.28021922392
270.99458436890.7206100743560.1077871778562.060606994640.1797457273141.74600209423-0.1437590073270.1813529510730.3263088423520.2292777224750.1464932564370.178940201461-0.422928680988-0.188785038181-0.009599509614081.364141690570.203895545082-0.1049007262740.7983970131160.0299654346941.05593790211-156.0504025843.013950462-9.6973737251
281.674361824640.320292730619-0.1318435686011.56967373694-0.3327113364541.00354235821-0.120548157925-0.4375124585770.1293197410730.6831803978290.0288733431082-0.00617405350588-0.46593077707-0.113526427259-0.08096760277661.541294094790.160520239157-0.01787134731810.855955384608-0.08433025885251.0114601727-146.47443208435.182092847813.9061982398
291.60286728961-1.347561408981.46381020433.66790470391-2.276231751181.674757441360.03713627693040.03966211746590.1612836564060.3726230536430.0903238544068-0.24983440402-0.2023195574980.623151951571-0.0277869861531.237264681190.0404194228558-0.09087859765170.915729763878-0.1119223852921.102095871-120.59522792212.288025851316.9394707311
303.69385099460.1800662862281.942236689842.731433974790.5514220741262.57195553759-0.0645853960237-0.08573667386850.0532174855131-0.05204850347030.105572826841-0.278730060319-0.04519106907520.104521940060.002573927084950.931421302213-0.04537994991930.06104901502140.723632544922-0.03420078238690.898141385244-129.9042372.2791048768110.7709104372
312.750430980150.352132965039-0.4638403637253.93616720457-1.048110151552.643985792220.0163980770594-0.359213098426-0.114227460280.340769921775-0.03509007915560.404526380121-0.161933043299-0.209845378601-0.03161819529190.934368885901-0.02379420961470.06981938766550.7751537596360.003096997503770.88738637689-150.886829837-7.3616228781311.3984344442
320.445846350720.31372007582-0.1385965056110.262718659767-0.174324552520.0357833903638-0.701620661152-0.1024706484540.746065697567-1.057525094280.8654697677510.0209085582822-1.062897036110.663649978346-0.1551012461571.96118836945-0.0486091800611-0.117013067151.07306875595-0.07940364851271.56611764966-141.24010867115.922678648-6.91353483374
334.497443761881.309400154451.680464486662.116531973830.9742714981274.06364492318-0.452014913080.382106853869-0.305478124541-0.281281811080.173536434611-0.2225123374660.01256011915190.2741694822580.03126812614721.25251229034-0.018297040132-0.05767405494990.996409040386-0.04691169381581.12431210333-98.4542947985-7.7996775375321.3438188535
346.118702575260.3831916582910.02050664645251.505304371710.1750374727910.854377222682-0.649711319918-1.04817949587-1.745220482950.3603311955970.253805877836-0.1219508422320.1526061955460.373260196870.04465877824051.508776441330.1384057124360.00549273251540.9623812577910.06357223336131.15071519326-106.339504233-14.229994591335.7000295731
352.80453558185-1.256028769840.2537673189932.48994942453-0.8014961997912.44329354394-0.00431254611465-0.5772727026430.2489319090960.386659193418-0.2748279833060.181365144227-0.151220192287-0.117660473738-0.01435527336441.15880992577-0.001139678102310.04217972856920.909100788915-0.1035711313920.755803950201-113.54341464-5.46428818532.8017353407
361.94962520490.5055701030320.6568167243482.977172468430.700903178332.227044496340.0594500871483-0.0697673697373-0.09393891295870.238293248565-0.1795522735320.3860590544490.620056497597-0.344654358969-0.001978961523971.13320938226-0.08189947027820.1716593832320.75373827601-0.03240141752520.961429916411-112.388723456-28.13096633820.4656869894
372.058968988730.959225238270.1666369510342.016528501151.454584981341.79433381845-0.1019305315580.0618069121559-0.3852135097740.1758179518590.16751019322-0.1664652622880.4845429825970.438846268550.03071531182471.43187685648-0.05706290191210.2006618070961.03584480804-0.03555335013541.11243534945-109.9217935-34.69784557319.06445560168
382.612594658170.08789716913432.196198640043.533485037620.5153451645786.062625629750.15636075182-0.886202978635-0.7918691654151.06529055752-0.289198526363-2.105113195150.9336429292212.044644878990.1105850697321.602261995330.0914763083612-0.1256598510181.219514585470.1924303896171.08604317953-101.019320215-28.59168386726.4780738127
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 361 )AA1 - 3611 - 361
22chain 'A' and (resid 362 through 819 )AA362 - 819362 - 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 832 )BB795 - 83281 - 118
66chain 'B' and (resid 833 through 890 )BB833 - 890119 - 176
77chain 'B' and (resid 891 through 1020 )BB891 - 1020177 - 306
88chain 'B' and (resid 1021 through 1039 )BB1021 - 1039307 - 325
99chain 'C' and (resid 20 through 42 )CD20 - 421 - 23
1010chain 'C' and (resid 43 through 150 )CD43 - 15024 - 131
1111chain 'C' and (resid 151 through 243 )CD151 - 243132 - 224
1212chain 'C' and (resid 244 through 267 )CD244 - 267225 - 248
1313chain 'D' and (resid 1 through 365 )DE1 - 3651 - 365
1414chain 'D' and (resid 366 through 819 )DE366 - 819366 - 506
1515chain 'D' and (resid 820 through 1140 )DE820 - 1140507 - 827
1616chain 'E' and (resid 715 through 768 )EF715 - 7681 - 54
1717chain 'E' and (resid 769 through 832 )EF769 - 83255 - 118
1818chain 'E' and (resid 833 through 901 )EF833 - 901119 - 187
1919chain 'E' and (resid 902 through 1020 )EF902 - 1020188 - 306
2020chain 'E' and (resid 1021 through 1039 )EF1021 - 1039307 - 325
2121chain 'F' and (resid 20 through 63 )FH20 - 631 - 44
2222chain 'F' and (resid 64 through 150 )FH64 - 15045 - 131
2323chain 'F' and (resid 151 through 217 )FH151 - 217132 - 198
2424chain 'F' and (resid 218 through 243 )FH218 - 243199 - 224
2525chain 'F' and (resid 244 through 267 )FH244 - 267225 - 248
2626chain 'G' and (resid 1 through 294 )GI1 - 2941 - 294
2727chain 'G' and (resid 295 through 795 )GI295 - 795295 - 481
2828chain 'G' and (resid 796 through 1140 )GI796 - 1140482 - 826
2929chain 'H' and (resid 715 through 768 )HJ715 - 7681 - 54
3030chain 'H' and (resid 769 through 890 )HJ769 - 89055 - 176
3131chain 'H' and (resid 891 through 1021 )HJ891 - 1021177 - 307
3232chain 'H' and (resid 1022 through 1043 )HJ1022 - 1043308 - 329
3333chain 'I' and (resid 20 through 42 )IL20 - 421 - 23
3434chain 'I' and (resid 43 through 63 )IL43 - 6324 - 44
3535chain 'I' and (resid 64 through 159 )IL64 - 15945 - 140
3636chain 'I' and (resid 160 through 218 )IL160 - 218141 - 199
3737chain 'I' and (resid 219 through 243 )IL219 - 243200 - 224
3838chain 'I' and (resid 244 through 267 )IL244 - 267225 - 248

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