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- PDB-8bu9: Structure of DDB1 bound to roscovitine-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bu9
TitleStructure of DDB1 bound to roscovitine-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 / positive regulation of viral genome replication / cyclin-dependent kinase / 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
R-ROSCOVITINE / 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: 3.51 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)499,06227
Polymers496,5589
Non-polymers2,50418
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)166,3549
Polymers165,5193
Non-polymers8356
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)166,3549
Polymers165,5193
Non-polymers8356
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)166,3549
Polymers165,5193
Non-polymers8356
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.461, 249.461, 216.033
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 1038 or resid 1101))
d_2ens_2(chain "E" and (resid 715 through 1038 or resid 1101))
d_3ens_2chain "H"
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_2THRTHRASPASPBB715 - 10387 - 330
d_12ens_2RRCRRCRRCRRCBN1101
d_21ens_2THRTHRASPASPEE715 - 10387 - 330
d_22ens_2RRCRRCRRCRRCES1101
d_31ens_2THRTHRASPASPHH715 - 10387 - 330
d_32ens_2RRCRRCRRCRRCHY1101
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(-0.474101114483, -0.510049840321, 0.717688855727), (0.500136128586, 0.514842018949, 0.696276919341), (-0.724632310989, 0.689047789281, 0.0110071775577)-127.026079307, 78.8672689689, -108.659720069
2given(-0.530830237918, 0.481088004001, -0.697691615915), (-0.549589105451, 0.431258539641, 0.715519312917), (0.645113225475, 0.763262998182, 0.0354756525602)-179.53584752, -28.7456479449, 33.1987172733
3given(-0.512421081237, -0.510968845896, 0.69017061226), (0.494824913886, 0.481168584632, 0.723619442636), (-0.701835408127, 0.712311470978, 0.00627918877504)-129.216082051, 78.8606170664, -107.526210772
4given(-0.523528258382, 0.491005530751, -0.696298593599), (-0.538292475862, 0.442861391868, 0.717018129494), (0.660423631547, 0.75019154645, 0.0324541296208)-179.37457692, -28.2672640066, 33.7958486377
5given(-0.571813218217, -0.50128742144, 0.649415556157), (0.473168901618, 0.445143361691, 0.760235870032), (-0.670179702777, 0.741996164848, -0.017345239619)-133.69356318, 79.5734347062, -107.030672204
6given(-0.486404610797, 0.526385914799, -0.69737251401), (-0.514333208924, 0.47271044586, 0.715546074389), (0.706308646976, 0.706726752767, 0.0408092162532)-178.5711305, -27.9402911398, 37.9070702893

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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.: 15 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-RRC / R-ROSCOVITINE


Mass: 354.449 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C19H26N6O / Feature type: SUBJECT OF INVESTIGATION / Comment: inhibitor*YM
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: 0.42 M ammonium sulphate, 0.63 M ammonium citrate tribasic pH 7.0, 0.07 M HEPES pH 7.0

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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: 3.505→216.037 Å / Num. obs: 82984 / % possible obs: 95.5 % / Redundancy: 21 % / CC1/2: 0.997 / Net I/σ(I): 9.5
Reflection shellResolution: 3.505→3.707 Å / Num. unique obs: 4150 / CC1/2: 0.3

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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: 3.51→76.38 Å / SU ML: 0.398 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.4025
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2228 4130 4.99 %
Rwork0.1788 78702 -
obs0.1809 82832 85.25 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 150.86 Å2
Refinement stepCycle: LAST / Resolution: 3.51→76.38 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33589 0 153 0 33742
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005834432
X-RAY DIFFRACTIONf_angle_d0.938446559
X-RAY DIFFRACTIONf_chiral_restr0.05355159
X-RAY DIFFRACTIONf_plane_restr0.00635960
X-RAY DIFFRACTIONf_dihedral_angle_d11.793312912
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.06990903968
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.10736233355
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS1.12286314052
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.927008832365
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.692394445536
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.623165888246
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.51-3.550.3722140.3341402X-RAY DIFFRACTION12.73
3.55-3.590.4174370.3583X-RAY DIFFRACTION18.84
3.59-3.640.3863340.3049917X-RAY DIFFRACTION28.55
3.64-3.680.3484730.30051310X-RAY DIFFRACTION42.27
3.68-3.730.3364910.29861682X-RAY DIFFRACTION53.53
3.73-3.790.26391150.27512000X-RAY DIFFRACTION63.15
3.79-3.840.32491350.28112339X-RAY DIFFRACTION75.59
3.84-3.90.27311390.27242670X-RAY DIFFRACTION84.86
3.9-3.970.29121710.2622947X-RAY DIFFRACTION92.94
3.97-4.040.27711430.25343082X-RAY DIFFRACTION97.55
4.04-4.110.28681680.23953153X-RAY DIFFRACTION99.91
4.11-4.190.25781810.2183159X-RAY DIFFRACTION100
4.19-4.270.24221450.20763183X-RAY DIFFRACTION100
4.28-4.370.23121450.1873207X-RAY DIFFRACTION99.97
4.37-4.470.24421840.18173114X-RAY DIFFRACTION99.97
4.47-4.580.23211650.17273220X-RAY DIFFRACTION100
4.58-4.710.20391790.16663137X-RAY DIFFRACTION100
4.71-4.840.21671630.16143177X-RAY DIFFRACTION100
4.84-50.22271720.15923215X-RAY DIFFRACTION100
5-5.180.20781760.17333144X-RAY DIFFRACTION100
5.18-5.390.24731290.17343244X-RAY DIFFRACTION100
5.39-5.630.22761560.18093178X-RAY DIFFRACTION99.97
5.63-5.920.2311590.17963178X-RAY DIFFRACTION100
5.93-6.30.23351950.18853202X-RAY DIFFRACTION100
6.3-6.780.25241530.18423198X-RAY DIFFRACTION100
6.79-7.470.24621880.17943234X-RAY DIFFRACTION100
7.47-8.550.18851860.15543208X-RAY DIFFRACTION99.97
8.55-10.760.1611780.11763271X-RAY DIFFRACTION99.86
10.79-76.380.17581560.1553348X-RAY DIFFRACTION98.76
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)
11.928543741931.071809392290.1957280098160.65861151092-0.06874078066951.36862564677-0.0644690506307-0.322658935166-0.2540591674070.3174888033710.0437749696068-0.1291492234780.3470800095160.36911227332-9.95428076116E-61.494418987470.272552589223-0.3138366118461.30104999672-0.03360931985031.44089107747-57.2789215537-7.4262428659928.1132185732
2-0.47182098687-0.0290949151541-0.2855753540650.5297726311440.3664244438960.0992919464814-0.273791690889-0.6165746945650.2563449500030.6927758194610.62758925308-0.5741849322330.00615798284570.2145901603696.24077077351E-51.513806141330.133468584728-0.299125260661.38831203164-0.1869545735481.3037963095-72.865519376810.244609619939.977679056
31.93915127514-0.29227581042-1.055195531381.42042774297-0.7907151408031.140529034790.0826386319764-0.07907481313910.1019687617590.0415442625924-0.07901486137490.10287213504-0.0168069916129-0.227023146877-3.31165359568E-51.27841333778-0.0130744179442-0.06403253793291.01757447017-0.1123026045151.10954064507-88.926356552215.982136560924.8648332599
42.12501549394-0.4371968054-0.5997185913680.130353140192-0.1468719648220.5925075610950.2326283629160.04466756024110.4461429286550.03309386612890.00641331550805-0.319734977406-0.2500418353330.2479328159543.48194399362E-51.30171840729-0.0983529272219-0.1620109266841.08856240193-0.2831423292211.40818703551-63.472601486729.548250491821.3906736235
50.3119617826080.4684275512070.2442731984720.569237937595-0.3750607053531.541301725020.165828287406-0.04734257066850.05045722495040.1680886490960.195133787770.111279180997-0.396741717979-0.0178563662388-8.06674793058E-51.545871870560.0456209351923-0.1455874194221.41769355196-0.2571017039951.46185488258-61.624670303431.5959147483-14.7251789408
61.54671442585-0.272107986150.3368090752291.91218327671-1.628549059230.832213306859-0.101489030002-0.0700734704517-0.185154628102-0.2538525507060.06009168659660.231263282537-0.184936492922-0.02060917493515.58668443698E-51.466528189550.007145160808680.04256104979661.32373467348-0.2950854741481.33882728247-56.379223430820.0850323443-12.0808921424
71.23602403537-1.41631656653-0.476904688671.803496474510.4003922188781.50492786539-0.1836398883220.366551783476-0.06690979852220.02579509442610.20173085767-0.2445233196980.123090035460.3982706047886.46656877511E-61.27364509638-0.0138932913186-0.08397462120641.41140922209-0.331125828541.6739358966-44.76429540196.30659278698-4.72271769804
8-0.08403244004250.0717344507376-0.06077754869480.0221252503667-0.1131653601920.03561609096330.1615392977380.3837953730350.3511137720830.78566654750.1139138157140.441579026535-0.332978411290.230568431818-6.56403206494E-51.50074286221-0.0443963088760.1802574166711.27492432416-0.128399682461.32181080181-60.745557833140.5008642377-42.2055377064
90.234877803671-0.0710337503725-0.1381927949560.0110021733188-0.00390870508960.04604084032930.3208768966260.4589671573230.659816143612-1.016566734640.109584043125-1.081251790440.3495884882210.5854624077115.68392749174E-51.31169871806-0.2177744298850.04722772654881.49263676088-0.3238650787371.75285238153-43.559415614743.5548132547-40.8705534399
100.7370327975880.902354370777-0.4829760863650.905588829177-0.4015041749741.81202152801-0.121532387593-0.2667563363080.1325480636490.5934707104410.291950163311-0.20969888519-0.0791337204035-0.104635460317-4.30807358338E-51.38224390048-0.105973830458-0.06081272374141.2138598731-0.2769446657451.57075613486-45.611288738543.2023519849-29.5284977685
110.504204227571-0.7773230275210.4321410430171.16219245903-0.8076384956780.495974462366-0.0181442902416-0.158949300625-0.6806008128880.116648678518-0.341066291517-0.485102432768-0.06507178328590.2274717272820.0001307364396021.302850121070.01398726262970.1705580182271.21240000963-0.2325583318541.66573742659-45.445326817824.101987517-44.7560271478
120.06606642927190.06594129384150.08850535588250.0769473689375-0.00210473157640.214692251555-0.8745770580310.5701487741720.4446821527010.08693383230930.772777628371-0.4239367785510.318043041063-0.768183878447-0.0002314516690881.42241782514-0.0518320879204-0.05968252509031.17614067536-0.2897944107451.7940543975-49.905475351213.0950235459-53.9545166429
130.092888654581-0.0006725496869160.02236794350270.02743570077540.0475482293070.0167967490324-0.6251771545441.864871060541.77349074653-1.135403297490.134920209235-1.03056606649-0.500184166243-0.7879393887950.0006219265278821.62534619614-0.06808959580230.1093290452941.371006300010.037626477561.8793217827-45.157463188132.9850683377-55.058701487
141.85807726773-0.4313134795260.6939893011781.61582153961-0.09045431919290.906777396188-0.1828686387540.3100235850450.0465077001741-0.4228899839860.176661197239-0.11728849626-0.2122713167050.3428945281081.25760776848E-51.55761267835-0.2718422056680.1221365355861.14505590322-0.03625873155260.94587220267-75.92059882965.9585117606-71.9914764255
151.3449662818-0.483806649734-0.466546822872-0.240815123392-0.1875388245870.18409526886-0.240127520529-0.3236630454660.06477004792230.013064333620.0662440215776-0.352581907266-0.170792868980.344818598332-2.21959737534E-51.322360985-0.181868359584-0.0360137695861.12930090554-0.1803625353381.26987207314-70.194623937771.6997212641-43.9985738852
161.12495615687-0.22333217268-0.6020682392680.702572517512-0.7414767155421.45955342414-0.0405079419306-0.616918173167-0.283151031306-0.3992049556370.0694271344127-0.2717201529930.170745681321-0.0531714172968-5.72229721106E-51.07105248669-0.21312507219-0.1286134389451.32684904704-0.07473330451141.11018333156-77.109102387857.4930504504-31.4608687967
171.050471454310.01127093490820.8251683058751.5097928877-1.249347075982.57011462227-0.0845319171287-0.3093567456110.322254387409-0.03582916597620.08340318348480.273936795008-0.36236464433-0.521363313098-1.3895944694E-51.27702742745-0.00152401540898-0.09074505327121.06836989673-0.2078900066571.08894038413-96.6423336477.2548521214-42.0400337982
180.6610571352830.280151346225-0.5703930995480.711126654542-0.04715608149060.306498837562-0.204845262322-0.0637335981871-0.1564923711030.2456887982370.034092817916-0.1836809918680.0807414558972-0.177134882376-5.41279287242E-61.28809449921-0.039890370921-0.09334663479941.3194145191-0.08718442520871.23764595851-124.02543943553.0403287856-41.8664674942
192.19478130258-0.920064672691-0.8316755644241.347165989231.808871433141.996443257040.07917300066040.00914580342488-0.238604511561-0.3053857461280.01724468974540.106319299522-0.08713063727240.0267658244835-1.31334098613E-51.31599828850.0401520343084-0.2556749251271.26608763744-0.1281460006731.27074150763-118.55192801751.7236465921-53.3512797319
201.77730346054-0.880707617408-0.6650468293833.192429966082.60157030283.40299012548-0.07965377385310.0191139746021-0.0808333224033-1.004966842570.07644719755490.422093262808-0.889039855776-0.417463059052-2.65392761021E-51.574229943820.095992739605-0.3161978695441.04552945075-0.03734831884591.1013568976-113.26024459156.3635160923-71.5221682751
210.5073267098480.2969204877210.0122426451060.2395501776940.2430280733350.3468220659970.141665614364-0.759312015897-0.6233386370010.636807255943-0.0523240892468-0.835319602155-0.1185713615640.02556529616150.000635134262481.285538806920.00814460802193-0.01561589921451.2708870594-0.01875295206371.21831485084-146.74221533836.7772505441-35.5744536373
222.033821703730.544500725731-0.7558091666042.26105794752-0.3816310070820.870055548953-0.1693146432610.121620892184-0.2387704315430.07488891872890.07299952915390.1952345163960.025548129029-0.2464450734333.95261739574E-51.046692617640.0990995475161-0.1838744850111.03262714949-0.06181457995151.19270929737-150.67352218648.9329661897-44.4058417529
230.332048352414-0.2469796304260.5722218901631.61528700861-0.8564693125251.15022226292-0.375641748465-0.2577061764880.85706124811-0.206704767860.378147324174-0.541927773566-0.613465229838-0.361699906214-0.0002342596833151.288597175880.0880015371639-0.05590143372611.09719413089-0.1539675400161.19019198817-149.50380338959.8113204194-43.545615474
240.4006289241590.148550307582-0.7893178841590.8373267702660.3920725435021.448898922030.1277555993310.1992030111110.06935183890870.108450080018-0.164683496654-0.06846683033180.510793561220.0927416120404-5.40038726512E-51.041702564040.00310505292516-0.03151591188211.09849509066-0.04198175246741.04081276055-148.75178250734.7695772946-57.9225887306
250.01738433894550.06657037454310.02751536334690.5019866698540.0825187464805-0.00864252854966-0.09268453154820.548958412641-1.07888323281-0.146152691586-0.1951238133550.005719422031440.5389010432580.740184366004-0.0002059409880851.346770252290.228147525392-0.1162657968951.12020730936-0.1053003437851.29696743176-146.88696433820.6806452954-63.0178505479
260.0612577166105-0.1088661468140.0751867144890.00335001162093-0.06974795229820.04504578106890.437780805032-1.22990850431-1.368847765231.1222678314-0.1924056617921.035418996420.49088801779-1.11107119760.0006224593678341.112188314040.0123378737860.03813774714131.40739704632-0.157330947751.24329433991-160.04392072131.1018728538-51.2558809927
270.787188151304-0.00275235349264-0.369785204222.56917416883-0.08224529423313.51987798301-0.1568132610320.134856376543-0.279510423411-0.3103376248120.4195912920151.078464825640.00147448138759-0.4062816808258.15929933101E-51.169304929050.0725109806866-0.1499232896871.223349564920.2335638446011.62986458172-172.32353884619.1555229646-7.60296732187
281.508785081980.560680452820.06401529060871.97458212293-0.8384511277430.570745697014-0.2460523045120.261148701260.3532772288310.2678291654760.3283031219390.26375874421-0.429119904698-0.032831369638-2.25586439598E-51.580211200390.171661030748-0.1692739146141.004596010260.06515942762791.18872686659-155.31384610943.0212571299-9.7184095565
291.53171250290.943858152913-0.0567160126020.961766021709-0.5491097563840.676735550052-0.3380746574820.3237257525880.134419802717-0.6656182542160.19438292351-0.327648135116-0.6395329748960.178330007592-5.69107402538E-51.647039407130.0551041372287-0.2166039972310.8797473994750.07298475891661.47680497491-135.97392157945.5983344697-4.32900906934
301.63267687930.166911786112-0.01600341130271.7360042935-0.6686496207610.340796295433-0.267902610696-0.4729315217640.1389544411281.176898162170.181512586574-0.350682901217-0.560997377543-0.0454405219985-0.0001210991962391.91144266810.304793290997-0.02243877559781.12759729428-0.02206364267191.10026256878-148.37568260133.006734269618.0146745887
310.618407628224-0.7058692195730.02976409321670.7669451159420.4816530864951.31806627411-0.2638054423310.4227480585650.2115869447470.225004217940.309562240427-0.183393785331-0.26544281665-0.1175497515293.17128106127E-51.30637664150.0568391676292-0.0520104643231.05559414121-0.08033463119511.30231499049-121.3792670238.2720293455216.3682071323
320.8264049561940.8738888076310.3149431040621.027733452020.1590918689110.181145277482-0.2853522565140.1114382627260.114326162068-0.0745196286524-0.0626636916729-0.318798519306-0.536826004943-0.333807033809-0.000217541403781.260192715410.195474264513-0.08195503442511.21038657197-0.02643741800761.50859899087-126.36955816812.246546406215.1097908328
332.58455142040.260142624416-0.185774149172.184073358271.331090097051.543366678820.0456804032862-0.128990485515-0.02706738460410.02034082154460.278795845327-0.243908280673-0.0705196803405-0.09740261944250.000208347058911.30538998859-0.06837431133150.001267544445660.871124633110.006167626312380.947240879055-136.139889245-3.387844001910.2668046215
342.036620427850.6338443592441.198110812563.504585555420.200555118011.447493153510.0178712710702-0.086182361742-0.184098143418-0.139124049896-0.1231280325330.2818405603440.0335765513077-0.19017543238-3.07885339657E-51.097462561090.04003895934740.07098833341610.9428087873680.05728483384891.01072452482-149.882511161-5.313356320338.27999885504
350.37118644977-0.0398069069335-0.02140585556770.0104907369574-0.1878496459690.276573726856-0.09060086792810.213761917518-0.214587637718-0.2075994723470.0281147435343-0.09544800328070.321041435152-0.1401170576952.66140253966E-51.281718525190.0194934044477-0.1229839449511.19867269716-0.08321146077171.34555702871-98.3302420349-7.7363486448821.8410459241
360.0256622210659-0.05078428765830.01637516637970.3639911945320.2148594381230.273679134022-0.07296111785990.050279792208-2.956291443050.428533991915-0.234133327523-0.259534111431.022698140650.782456123264-0.0009950823271631.635699098540.06952053098090.03078231119271.057241040230.05885535654441.2668242042-105.917048542-14.100419865836.3592503233
371.31305772781-0.9044195009040.3090060446391.69946190364-0.6535548905042.06399109637-0.0507845756146-0.5505852833660.2551151932910.271430715454-0.3637833248350.46755907388-0.1292698556660.0149933136663-4.55823587945E-51.42103361482-0.001421453157660.1081804247021.17683069286-0.1492857557670.967974345241-113.056591403-5.2233605807735.0072521506
380.6414811300660.7185342877750.6523188043951.19259032831.189420498490.8734186441450.01032938142640.1269118045160.130863301584-0.228703744654-0.1791524414550.4000443067930.377786196092-0.382866218941-2.78486032976E-51.22543898756-0.04384858112890.1290515085260.886189446884-0.03341712762071.11535469105-112.574254265-25.137930173621.0093218598
390.249416268869-0.09309276737130.176076968960.00998041904771-0.037391822610.1190594625570.09135845042460.341867430039-0.7818017572930.003301166650940.180189437758-0.1072894597040.6052879794030.6625671199680.000332755808681.525693990780.02660059009550.2680280976091.05552488535-0.1101974757071.22073304711-109.80925027-34.69669999989.77606350141
40-0.0356424858075-0.01970938001570.01860587463390.236397560711-0.1496371665670.09061571156110.151282882558-0.543857221219-0.3297901737750.376797861147-1.15426019053-1.83233924271.103866754882.57792363418-0.01990554002991.660669931590.189705456831-0.02908559405041.177090979870.148097904671.2415844586-100.720164054-28.634138236827.0218094835
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 307 )AA1 - 3071 - 307
22chain 'A' and (resid 308 through 716 )AA308 - 716308 - 402
33chain 'A' and (resid 717 through 819 )AA717 - 819403 - 505
44chain 'A' and (resid 820 through 1140 )AA820 - 1140506 - 826
55chain 'B' and (resid 715 through 794 )BB715 - 7941 - 80
66chain 'B' and (resid 795 through 892 )BB795 - 89281 - 178
77chain 'B' and (resid 894 through 1039 )BB894 - 1039180 - 325
88chain 'C' and (resid 20 through 42 )CD20 - 421 - 23
99chain 'C' and (resid 43 through 63 )CD43 - 6324 - 44
1010chain 'C' and (resid 64 through 150 )CD64 - 15045 - 131
1111chain 'C' and (resid 151 through 218 )CD151 - 218132 - 199
1212chain 'C' and (resid 219 through 243 )CD219 - 243200 - 224
1313chain 'C' and (resid 244 through 267 )CD244 - 267225 - 248
1414chain 'D' and (resid 1 through 307 )DE1 - 3071 - 307
1515chain 'D' and (resid 308 through 761 )DE308 - 761308 - 448
1616chain 'D' and (resid 762 through 819 )DE762 - 819449 - 506
1717chain 'D' and (resid 820 through 1140 )DE820 - 1140507 - 827
1818chain 'E' and (resid 715 through 794 )EF715 - 7941 - 80
1919chain 'E' and (resid 795 through 890 )EF795 - 89081 - 176
2020chain 'E' and (resid 891 through 1039 )EF891 - 1039177 - 325
2121chain 'F' and (resid 20 through 42 )FH20 - 421 - 23
2222chain 'F' and (resid 43 through 106 )FH43 - 10624 - 87
2323chain 'F' and (resid 107 through 150 )FH107 - 15088 - 131
2424chain 'F' and (resid 151 through 218 )FH151 - 218132 - 199
2525chain 'F' and (resid 219 through 243 )FH219 - 243200 - 224
2626chain 'F' and (resid 244 through 267 )FH244 - 267225 - 248
2727chain 'G' and (resid 1 through 294 )GI1 - 2941 - 294
2828chain 'G' and (resid 295 through 795 )GI295 - 795295 - 481
2929chain 'G' and (resid 796 through 856 )GI796 - 856482 - 542
3030chain 'G' and (resid 857 through 1140 )GI857 - 1140543 - 826
3131chain 'H' and (resid 715 through 794 )HJ715 - 7941 - 80
3232chain 'H' and (resid 795 through 832 )HJ795 - 83281 - 118
3333chain 'H' and (resid 833 through 901 )HJ833 - 901119 - 187
3434chain 'H' and (resid 902 through 1038 )HJ902 - 1038188 - 324
3535chain 'I' and (resid 20 through 42 )IL20 - 421 - 23
3636chain 'I' and (resid 43 through 63 )IL43 - 6324 - 44
3737chain 'I' and (resid 64 through 150 )IL64 - 15045 - 131
3838chain 'I' and (resid 151 through 218 )IL151 - 218132 - 199
3939chain 'I' and (resid 219 through 243 )IL219 - 243200 - 224
4040chain 'I' and (resid 244 through 267 )IL244 - 267225 - 248

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