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- PDB-8buh: Structure of DDB1 bound to WX3-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8buh
TitleStructure of DDB1 bound to WX3-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-RR9 / 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: 3.79 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)499,05624
Polymers496,5589
Non-polymers2,49815
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)166,4489
Polymers165,5193
Non-polymers9296
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)166,2567
Polymers165,5193
Non-polymers7374
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)166,3528
Polymers165,5193
Non-polymers8335
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.143, 249.143, 217.390
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 1033 or resid 1101))
d_2ens_2(chain "E" and (resid 715 through 1033 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_2THRTHRLEULEUBB715 - 10337 - 325
d_12ens_2RR9RR9RR9RR9BN1101
d_21ens_2THRTHRLEULEUEE715 - 10337 - 325
d_22ens_2RR9RR9RR9RR9ER1101
d_31ens_2THRTHRLEULEUHH715 - 10337 - 325
d_32ens_2RR9RR9RR9RR9HW1101
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(-0.48366824703, -0.513017284033, 0.709139121117), (0.501089552813, 0.501987301857, 0.704924115658), (-0.717617089315, 0.696291616392, 0.0142722831208)-127.588164537, 78.9875612039, -107.772801308
2given(-0.512408454196, 0.504878516935, -0.694647579141), (-0.54931880102, 0.429055844236, 0.717049466476), (0.660065474718, 0.749005184004, 0.0574874196744)-178.774984889, -28.5914866495, 33.9733134736
3given(-0.514035909827, -0.515027810448, 0.685939820883), (0.497551094521, 0.472373647082, 0.72753422317), (-0.698720252854, 0.715268824994, 0.013435633341)-129.310021775, 79.1811779211, -106.880503559
4given(-0.51199897248, 0.505030524906, -0.694838989329), (-0.539286203881, 0.440632949486, 0.717644058103), (0.668601108646, 0.742150101219, 0.0467523772429)-178.951178864, -28.1433329217, 34.2693365403
5given(-0.547253040518, -0.515749835879, 0.659178440511), (0.486211673302, 0.445157884068, 0.751952569646), (-0.681257894185, 0.732008582629, 0.0071495851413)-131.714901194, 79.9676164894, -106.505101141
6given(-0.494667223113, 0.523962260027, -0.693374277318), (-0.516680911912, 0.46421654006, 0.719405198202), (0.698816981508, 0.714119425588, 0.0410885915233)-178.775848033, -27.6498314356, 36.7517832461

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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.: 12 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-RR9 / 6-[[[2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]methyl]-3-pyridin-2-yl-1~{H}-pyridin-2-one


Mass: 448.521 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C23H28N8O2 / 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: 0.7 M ammonium sulfate, 0.45 M ammonium citrate, 0.07 M HEPES pH 7

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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: 3.789→215.765 Å / Num. obs: 63976 / % possible obs: 95.5 % / Redundancy: 21.2 % / CC1/2: 0.994 / Net I/σ(I): 7
Reflection shellResolution: 3.789→4.019 Å / Num. unique obs: 3199 / CC1/2: 0.294

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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: 3.79→37.21 Å / SU ML: 0.4027 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 23.7152
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.232 3167 4.96 %
Rwork0.1866 60694 -
obs0.1888 63861 82.46 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 152.66 Å2
Refinement stepCycle: LAST / Resolution: 3.79→37.21 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33494 0 159 0 33653
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005934342
X-RAY DIFFRACTIONf_angle_d0.874946435
X-RAY DIFFRACTIONf_chiral_restr0.05355149
X-RAY DIFFRACTIONf_plane_restr0.00615944
X-RAY DIFFRACTIONf_dihedral_angle_d11.804112901
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.03757511916
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.05513393394
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.86164854069
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.83218138698
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.639731275005
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.575642816569
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.79-3.850.535150.340994X-RAY DIFFRACTION2.97
3.85-3.910.3199270.3304605X-RAY DIFFRACTION19.12
3.91-3.970.2894730.31741182X-RAY DIFFRACTION37.61
3.97-4.040.2958730.28791645X-RAY DIFFRACTION51.3
4.04-4.110.29931110.27712010X-RAY DIFFRACTION64.31
4.11-4.190.30881260.26392377X-RAY DIFFRACTION74.99
4.19-4.280.29311190.2542633X-RAY DIFFRACTION82.03
4.28-4.370.26371100.23962867X-RAY DIFFRACTION89.24
4.37-4.470.29571880.23842909X-RAY DIFFRACTION92.23
4.47-4.580.26221560.21612967X-RAY DIFFRACTION93.73
4.58-4.710.26061710.19663005X-RAY DIFFRACTION95.06
4.71-4.840.24781630.19353066X-RAY DIFFRACTION96.22
4.84-50.24411710.18913097X-RAY DIFFRACTION97.35
5-5.180.23021790.19663137X-RAY DIFFRACTION98.63
5.18-5.380.22751280.20293206X-RAY DIFFRACTION99.67
5.38-5.630.23811500.19553214X-RAY DIFFRACTION99.88
5.63-5.920.22841580.19523204X-RAY DIFFRACTION100
5.93-6.290.26471960.19713165X-RAY DIFFRACTION100
6.29-6.780.24511550.18533239X-RAY DIFFRACTION100
6.78-7.450.23941920.18693214X-RAY DIFFRACTION100
7.45-8.520.1951820.15813221X-RAY DIFFRACTION100
8.52-10.690.16961770.11933270X-RAY DIFFRACTION99.94
10.69-37.210.19831570.1543367X-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)
10.697696693310.529413611852-0.4398479790340.442607141855-0.2141840905540.611251566508-0.0587737076091-0.258593919501-0.1336461743480.18441392351-0.0486575043885-0.07194248872250.2472833863660.2500880813553.67888943046E-61.492097153310.169802863901-0.2750073997461.44818972094-0.02983047732691.40533091271-57.1941189357-7.6964764109127.8871848769
21.06605658667-0.708466914569-0.691720823180.9544635030630.5797592342470.394752590578-0.182965556696-0.3863903695620.3117673310860.1439705415130.21339381448-0.1126214851640.1064890501450.187914523807-3.50514796653E-51.40169505073-0.00338244640005-0.1379996030921.3237028188-0.07915746339651.19038205572-77.256907313111.558399246136.337385334
30.562005733453-0.57225842690.08505656600491.30380201104-1.602372582561.5897426373-0.05267271891740.0673472955291-0.128595336984-0.2078703301480.242104644921-0.0646478711385-0.272041251878-0.0366334723844.05385571102E-51.24117157463-0.02778671790210.08049967399661.17099731451-0.1186043157421.22413292599-89.311815168220.263819005120.0014511973
41.11266930922-0.124720364228-0.660009781394-0.327642001825-0.1963434421230.6057107280670.2034982935120.039786975980.338982881592-0.0040388220397-0.062678701689-0.261498425579-0.2555919160330.2057528970961.84055919893E-51.38224044813-0.0888814461897-0.1464424124861.16416082521-0.2324346161321.45380145288-60.014773989229.696549640721.7442001419
50.5043488821490.8782831298470.27874489710.3824621370410.1911911563410.2487103028460.488391245205-0.2565190914150.109003168046-0.316186821427-0.1267225331150.382386685635-0.4182164668870.16006844850.00012366451551.46141043473-0.0785646918204-0.007515908811541.44676406533-0.08592697150321.35485851417-61.592033490831.4225208138-14.8616010496
61.881905591430.01965224538951.229801167282.31818995378-2.049918804381.48153558652-0.03556164956330.289757043503-0.354538588252-0.3719250954690.1813105719810.02004349002580.133601343726-0.003736050924021.97174004636E-51.376530350620.03076900540820.09701504040921.3178674821-0.1988091644851.26344268608-56.277643754119.9899413702-12.3177759735
71.98815190392-1.82370663761-0.6588722032322.513864767930.3518317927461.434308929350.007413658018840.01938170876620.07735472388790.134169350622-0.112569801998-0.2569648863980.1547820619140.252265028672-1.74176056271E-51.30626349924-0.0323390425481-0.109258643081.45772246175-0.2637837358081.54082090236-44.64246367236.18382654682-5.03287508302
80.01714007042470.2132943748380.1137914740680.115615289285-0.1592727332220.2037789164080.3003756217820.6272875926250.4634244084980.591895709968-0.106459583183-0.15121001993-0.4452029309770.3656848562870.000466337109771.428546179030.08757437565430.06805332144941.24063860204-0.07781199482321.27843005688-60.830874663840.5792598389-42.3105663111
90.408887249342-0.243011017391-0.4140102865990.1057170681180.261555008540.367493115744-0.0109031506140.08714209458530.773086300356-1.169069020440.348106672741-0.5527697559670.5818102783740.263900711024-2.36169440625E-51.32551134757-0.214228549680.0659769809141.38549162427-0.2140687312311.64731426256-43.656813701843.6299983939-40.9596521051
102.135208493351.57988780798-1.973855202341.91854570458-0.4986492941952.26651876561-0.0187735377958-0.432973333720.3596295721090.5879094728110.1250191684730.00731089056687-0.30047157375-0.0427430557722.99704955954E-51.2811302658-0.130069697297-0.06130605087191.23588333639-0.2105805910761.42286224875-45.663977554343.2087450957-29.6566785009
110.772021102157-0.932306725770.8931475446751.46860217817-0.7653292078170.8759254683130.0537452652797-0.0741537900912-0.835789679871-0.193719847794-0.3615387482430.00469864116141-0.05506988842130.0771690213502-7.03381585694E-51.28478259088-0.06973917680280.2299388036811.14215182046-0.0911767112411.65121959746-45.514267556624.2024151033-44.9563359513
120.1370579992020.233288821031-0.03532154908850.301107455692-0.1211520404140.160383718555-0.9854694984550.5740098227510.0653967532978-0.4683429019121.14264955819-0.828691939749-0.119039059005-0.264489177967-0.0001270578423891.581718323620.0409830152055-0.01487432613731.35290564874-0.1835487770451.66402335512-49.9210635413.2228706161-54.3144590156
130.2404302511030.1622619731060.1261295836730.05300525764370.0528104371634-0.0382817718319-1.098982574131.572803610931.80571493233-0.9656140884740.790602308038-1.24085266718-0.638622570701-0.7845263272310.0004666738170981.70104351375-0.0446909614499-0.2118150046751.471532750460.05597385832841.90002088835-45.243426895533.1523804886-55.2164747052
141.31980273709-1.017106388080.4181111040550.695576001917-0.4519523440721.10350899796-0.1682069922790.2463768873560.178866277377-0.1682690121360.0815232869369-0.12535684379-0.09426811749950.384154418329-1.30190542069E-51.45092170321-0.2720200197480.0869950990981.25024313415-0.0003598283560121.07690071791-76.21750193666.1140306942-71.7302576585
151.09234509080.0515008744468-0.9322962758490.00158261931346-0.0790198140617-0.155049246066-0.217134602051-0.09444890104460.170674204128-0.1882590229960.244966578007-0.128797381465-0.01409819746630.3185969078113.30318261869E-51.46972934427-0.1897657843440.01315192381521.27991166038-0.1756218849241.25110293518-70.427101826771.765874576-43.7543039261
16-0.1451767643340.32069989111-0.4946584210891.19850263493-1.705964687262.183134360970.153387612364-0.2917812038190.0388307851594-0.139939729633-0.0323023909144-0.5587762066850.2060222088370.22297766488-0.0001093497158651.05070320333-0.169126034357-0.08367000169751.2009158029-0.1826327702081.14345398885-80.567925369558.6243773475-29.2168700503
170.8020790209070.4046313777960.3778230889020.590192294817-0.5134084132681.52565877405-0.13795557346-0.09597988659410.1004159394640.0699928618287-0.009538278996790.104666805661-0.387385583314-0.4270047652761.57879420602E-61.414361689370.0645703143367-0.08522730575061.1716016007-0.1201468907751.27963722649-98.36027059479.1717138942-43.6856192477
180.6799792279670.05770573581590.2110930249640.909444358720.4624496202320.0172592703989-0.39770112552-0.2534336160090.1971843998980.09160585379030.14441294875-0.04578847736840.30810021402-0.130587345718-1.75254897674E-51.339371083980.0193383419128-0.0960943856381.278446520360.01125141188571.32169364032-125.73006676653.5970387205-39.867629933
191.158215394371.43539320121-0.7010203045722.077067060470.6301124089642.422341490930.1893452889920.362032473818-0.3362466724550.01180072471230.114103551193-0.2000909002350.1199275735580.331601082986-0.0001088613378311.429206182870.0880992017452-0.1546425488251.3454883747-0.08378623593261.30195516745-115.77846566450.1771692581-58.5599815123
202.14252926692-0.194508736531-1.733231237791.604714571211.762156379233.289671566210.1603337763080.1324069886490.330369300576-0.9413436373010.125123008696-0.0811691524351-0.540213214458-0.370770540391-1.50975634045E-51.566878748170.042802265904-0.2081260844541.20135993309-0.06819995562741.21638013006-113.9110681856.2243907796-72.4739601867
210.008046810371710.1585216027020.1165681930260.4051388677570.6347884381360.64768704451-0.0769142469148-0.340795844848-0.3204811108620.4520525050570.2887322910590.0531122964690.219796143386-0.598908351594-0.0001798296606021.288213436960.006579400862750.1781877895151.461282570450.1619770943191.47709853996-147.32570839736.6657840758-35.7073279831
222.383215628810.861825481063-0.2943177234031.269483937680.6878116097051.61864973332-0.3691708988170.304404245412-0.555395542852-0.0245544689010.09923307687590.7071814836910.398054540747-0.736231064621-0.0001625812214951.109304277480.097419028796-0.1710793537081.073199324930.01114461771681.46509350415-150.82611164848.9033241139-44.5647018362
230.811131043706-0.3035128469211.212060167851.61117026871-0.5699453664841.45569537942-0.505710141777-0.06791778830610.889549352374-0.2485587273290.0201040755688-0.307462587697-0.602010530004-0.312378720585-8.59010483863E-51.382724056770.0752471597373-0.07171816996521.1913767411-0.04841057860751.18702438086-149.54680404859.7209925541-43.6111393438
241.343019866920.299658550521-1.618336236860.701934912851-0.2920105035091.556145750980.00859302737480.6027471274320.2470985285810.0420891914710.0146139532668-0.3285072224350.5233546388690.105236657815-2.57639280915E-51.094698576940.0404017013018-0.1024550716791.127615125140.01614970683711.17771457069-148.83212450434.7997280121-58.1322317541
250.1860333267320.299418448271-0.1390177925340.340519764091-0.1588502782160.0216803929732-0.2743833921490.62929869435-0.354428296983-0.134452517620.0600794693991-0.343880825694-0.169900394750.414600449120.0003061419975621.261001169450.274373690482-0.04288585909711.17662353146-0.1488339374631.38856941437-147.08320391320.7074083092-63.2599477724
260.0764452490479-0.0558731110677-0.004213228293670.0395908533774-0.1348060790360.202451269610.897440739462-0.70044896034-1.457775431091.54120603353-0.1657291575161.09033946178-0.519441943738-0.8659641577370.0004095002318331.290001506340.06743884827040.06283405859611.37257427710.02468262050781.29552518346-160.34159833331.2880967166-51.726205302
270.570746314976-0.0332266059914-0.1585901979130.700503033242-0.01274702916263.27175979121-0.1218366117040.117623332381-0.291582154658-0.09013314678940.08905438524850.2517227012630.0700828862078-0.392290072419-4.42477992181E-71.232919892430.0783770187709-0.05799717435681.313587533730.01764010981551.41684248697-172.85640645119.0318206027-7.51039895321
280.4591242681910.9121022756890.3771377169671.231910670070.011770436571.20652080418-0.2588730502390.2896457799970.4668465433940.2566236961380.09660147581670.342870174205-0.2713269409380.0207881427687-4.05566102966E-51.478303396730.163984123219-0.05522581878091.07643668428-0.02325457544981.40226285743-155.0877196643.5361273255-8.99234717858
292.017588828120.518914971320.4019983323610.256997533795-0.2250798218132.09172061182-0.4753998927190.1844613119690.207548969225-0.07402652699710.33337141653-0.230753858179-0.4969446506390.174214532794-2.61024992966E-51.58051279855-0.0203447289852-0.1528957767170.8884263877570.05912751699961.28974469166-136.30438000545.4483229609-4.72656707198
302.776879035330.707258200073-0.5909371277430.839314669776-0.5626635761940.458040660744-0.0672941592882-0.385833288108-0.02118690383710.5357807200430.0145901987528-0.188199952647-0.433583641503-0.03366311190622.80608815348E-61.679376688650.109043661695-0.006385659747771.10863313872-0.05908709878721.14210569283-148.13616301332.771552688917.898273912
310.62963116716-0.316934288563-0.3321566813180.852320343357-0.3483800174160.438476417159-0.04747896406790.283722321152-0.001383053061190.314888781126-0.0540404815627-0.382670137704-0.329674545392-0.0348600834741.81407251846E-51.326653359180.02769624814890.03895991314981.14466848478-0.05176645220251.29529421134-121.2274761688.174016320115.7176434667
321.976668488210.7840931271561.692311495372.76708659715-0.196858858511.48447333012-0.06060352135380.09683565966640.0293082539606-0.4779104829170.136300885253-0.1275592426460.218346763315-0.0641972206482-4.15067912883E-51.19563052058-0.01357953702010.08775319641331.033999786780.03857436705251.07523365919-131.4284535572.251138146510.8580140601
330.8716985414940.4428898042740.6452516760372.50307926591-0.2182485197720.652179591107-0.133328063549-0.150966519859-0.1213686016630.123531766151-0.08528647561370.116190401120.0162411499772-0.065965244682-1.02311605877E-51.241854260340.00789776757450.06192876291461.127388019220.02508027265311.13674357121-149.872374389-6.417093448179.45171687383
340.548369916720.312557541856-0.3852283162940.293798126206-0.5265944045530.533169946997-0.1692079898560.262640460940.3695394335430.170908614282-0.2389288646220.09906659207530.277189308687-0.1453403281274.85410098931E-51.29132296889-0.106275605717-0.03167879390751.34237793795-0.05938125421021.33885766176-98.1320063938-7.8281717098221.4252555876
350.1720555276540.2885749490460.2451818985760.329737383310.4233123727730.416579617149-1.11917517868-0.0204828009484-2.565932461080.4359696447180.4918181341320.1328500837151.114920743220.889791063894-0.0005718834263351.722512218610.1462484872710.03055158272631.195154110050.1171833268931.17986949745-105.916146393-14.282046378535.7826958342
362.018671719-0.9622460523910.7595523920170.572434060116-0.8716236426241.907410195350.162464303588-0.349289529647-0.1020854320780.177908473911-0.2453683673440.0612661768605-0.2227772486560.1782351506671.2653336742E-51.41545526597-0.02213779745920.03364475557661.21391382431-0.05453971073261.0053834503-112.992218367-5.3722830954834.4637328575
372.739040294830.4896051007610.6639788691340.2678235121510.5463112426470.8488085393180.0950105857867-0.04107316435750.0765554304718-0.657969252964-0.07131719983010.4355746003690.468510308159-0.271572449045-7.46298196781E-51.35228010287-0.091174776560.06764652659910.953093447679-0.004594980817491.07604656806-112.409450164-25.199512914820.3828153211
380.297991334618-0.180583407784-0.1041490529830.112379323680.1678272781610.1918467758850.123926681856-0.3763856631120.1372051477991.25087761279-0.4246974577620.4535552260060.151725801461.255785898630.0004638780672381.66451071867-0.07488641388570.2101414197051.36946983045-0.09047096644731.12925946071-109.578328754-34.74310320689.1277838749
390.06961950356680.159347618005-0.03263808028560.0178771485204-0.04233149147960.1312707149920.366941351388-0.3878239073350.3196477843380.468422689191-1.2046985554-1.323946036681.292517057822.17583152251-0.002575926939271.56824759727-0.0283041075433-0.08919945388161.305082578330.0968067068121.31433902978-100.607788658-28.596674971226.5563264809
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 761 )AA308 - 761308 - 447
33chain 'A' and (resid 762 through 856 )AA762 - 856448 - 542
44chain 'A' and (resid 857 through 1140 )AA857 - 1140543 - 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 856 )DE762 - 856449 - 543
1717chain 'D' and (resid 857 through 1140 )DE857 - 1140544 - 827
1818chain 'E' and (resid 715 through 814 )EF715 - 8141 - 100
1919chain 'E' and (resid 815 through 892 )EF815 - 892101 - 178
2020chain 'E' and (resid 894 through 1034 )EF894 - 1034180 - 320
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 299 )GI1 - 2991 - 299
2828chain 'G' and (resid 300 through 795 )GI300 - 795300 - 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 892 )HJ795 - 89281 - 178
3333chain 'H' and (resid 894 through 1033 )HJ894 - 1033180 - 319
3434chain 'I' and (resid 20 through 42 )IL20 - 421 - 23
3535chain 'I' and (resid 43 through 63 )IL43 - 6324 - 44
3636chain 'I' and (resid 64 through 150 )IL64 - 15045 - 131
3737chain 'I' and (resid 151 through 218 )IL151 - 218132 - 199
3838chain 'I' and (resid 219 through 243 )IL219 - 243200 - 224
3939chain 'I' and (resid 244 through 267 )IL244 - 267225 - 248

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