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- PDB-8bu6: Structure of DDB1 bound to DS55-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bu6
TitleStructure of DDB1 bound to DS55-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-RQE / 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: 3.45 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
G: DNA damage-binding protein 1
H: Cyclin-dependent kinase 12
I: Cyclin-K
D: DNA damage-binding protein 1
E: Cyclin-dependent kinase 12
F: Cyclin-K
A: DNA damage-binding protein 1
B: Cyclin-dependent kinase 12
C: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)498,42518
Polymers496,5589
Non-polymers1,8689
Water00
1
G: DNA damage-binding protein 1
H: Cyclin-dependent kinase 12
I: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)166,1426
Polymers165,5193
Non-polymers6233
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)166,1426
Polymers165,5193
Non-polymers6233
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
A: DNA damage-binding protein 1
B: Cyclin-dependent kinase 12
C: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)166,1426
Polymers165,5193
Non-polymers6233
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.272, 249.272, 220.107
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_2chain "E"
d_3ens_2chain "H"
d_1ens_3chain "C"
d_2ens_3chain "F"
d_3ens_3chain "I"

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1METGLYI1 - 393
d_12ens_1LYSHISI395 - 826
d_21ens_1METGLYE1 - 393
d_22ens_1LYSHISE396 - 827
d_31ens_1METGLYA1 - 393
d_32ens_1LYSHISA395 - 826
d_11ens_2THRASPJ1 - 324
d_12ens_2D55D55K
d_21ens_2THRASPF1 - 324
d_22ens_2D55D55G
d_31ens_2THRASPB1 - 324
d_32ens_2D55D55C
d_11ens_3THRHISL1 - 248
d_21ens_3THRHISH1 - 248
d_31ens_3THRHISD1 - 248

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(-0.476933356585, -0.52172554966, 0.707345053145), (0.505240641387, 0.495787714182, 0.706347249416), (-0.719212393989, 0.694260032911, 0.0271392526597)-126.243069053, 79.6188613114, -107.702384955
2given(-0.512987781969, 0.517220299097, -0.685074227914), (-0.551127182589, 0.413414172358, 0.724808630401), (0.658105131542, 0.749381000757, 0.0729777469067)-178.275965746, -28.1366433047, 33.1781504636
3given(-0.501188083395, -0.513581079505, 0.696451706752), (0.512289295772, 0.472540776101, 0.717122648059), (-0.697402453753, 0.716198079931, 0.0262702836413)-127.732125522, 80.1485201253, -106.6896787
4given(-0.510417285165, 0.505924976407, -0.695351791004), (-0.545740312865, 0.434329968866, 0.716606578995), (0.664561288309, 0.745249888556, 0.0544141313356)-178.090794317, -27.9987559686, 33.3553680261
5given(-0.545759296743, -0.532116025571, 0.647301572182), (0.487531526936, 0.426636796827, 0.761770341925), (-0.68151287608, 0.731323169963, 0.0265823402531)-130.489712169, 81.0972065726, -105.71451557
6given(-0.502075372347, 0.538080080679, -0.677045158951), (-0.504760634641, 0.453366168909, 0.73462631222), (0.70223715524, 0.710583523356, 0.0439776549469)-178.551131898, -26.0377798328, 36.3623243987

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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.: 6 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-RQE / ~{N}-(1~{H}-benzimidazol-2-ylmethyl)-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine


Mass: 430.466 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C21H22N10O / 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: 1.42 M ammonium sulphate, 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: 3.45→215.874 Å / Num. obs: 77151 / % possible obs: 95.1 % / Redundancy: 21 % / CC1/2: 0.999 / Net I/σ(I): 12.9
Reflection shellResolution: 3.45→3.678 Å / Num. unique obs: 3863 / CC1/2: 0.401

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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: 3.45→60.68 Å / SU ML: 0.3885 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 29.1381
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2491 3856 5.01 %
Rwork0.2179 73051 -
obs0.2194 76907 73.84 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 150.8 Å2
Refinement stepCycle: LAST / Resolution: 3.45→60.68 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33583 0 126 0 33709
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005534417
X-RAY DIFFRACTIONf_angle_d0.889746542
X-RAY DIFFRACTIONf_chiral_restr0.05425152
X-RAY DIFFRACTIONf_plane_restr0.00585965
X-RAY DIFFRACTIONf_dihedral_angle_d11.780112946
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.913006866331
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.11802854785
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS1.09590044391
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS1.00862413347
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.582323203436
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.605489029342
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.45-3.490.234760.435151X-RAY DIFFRACTION1.56
3.49-3.530.4082130.3801292X-RAY DIFFRACTION8.36
3.53-3.580.3593540.3616753X-RAY DIFFRACTION22.08
3.58-3.630.36380.34521149X-RAY DIFFRACTION32.36
3.63-3.680.331740.34311380X-RAY DIFFRACTION39.36
3.68-3.730.2924890.32821626X-RAY DIFFRACTION46.2
3.73-3.790.31331030.31851869X-RAY DIFFRACTION53.49
3.79-3.850.33111250.30551978X-RAY DIFFRACTION57.43
3.85-3.920.30561120.31852193X-RAY DIFFRACTION62.23
3.92-3.990.33731370.31162317X-RAY DIFFRACTION66.87
3.99-4.070.34141160.30952511X-RAY DIFFRACTION70.73
4.07-4.150.34811420.29172616X-RAY DIFFRACTION74.08
4.15-4.240.28421380.26942746X-RAY DIFFRACTION78.75
4.24-4.340.23591250.25192903X-RAY DIFFRACTION81.84
4.34-4.450.28071660.24853025X-RAY DIFFRACTION86.13
4.45-4.570.25771830.23993179X-RAY DIFFRACTION90.94
4.57-4.70.26711810.23913340X-RAY DIFFRACTION94.42
4.7-4.860.2491890.2343378X-RAY DIFFRACTION97.06
4.86-5.030.25982010.24443517X-RAY DIFFRACTION99.65
5.03-5.230.26411780.24173540X-RAY DIFFRACTION100
5.23-5.470.24331430.23293581X-RAY DIFFRACTION100
5.47-5.760.28011710.23033558X-RAY DIFFRACTION100
5.76-6.120.26971970.23013531X-RAY DIFFRACTION100
6.12-6.590.2871930.23253555X-RAY DIFFRACTION100
6.59-7.250.2972140.22613559X-RAY DIFFRACTION100
7.25-8.30.2031830.193593X-RAY DIFFRACTION100
8.3-10.450.18661990.14283604X-RAY DIFFRACTION99.84
10.45-60.680.19431860.16033707X-RAY DIFFRACTION98.98
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)
10.6280193835940.513187088985-0.4920333454090.2621701538280.1575860916680.939981167494-0.0830793131223-0.277010612955-0.3670350979250.4304480198860.0173849064363-0.335030015970.190243002950.188898510245-5.68964682235E-61.485147755770.1064447557-0.365481603831.233213286760.0586968786261.54887721972-56.8921426352-8.7494212700227.8725955258
2-0.377751531947-0.514383271475-0.6923854274671.90823833898-0.790487395936-0.511925849564-0.0220853785357-0.3460963696340.1645650541810.3561465240290.1157085758620.05669650816110.0252964577942-0.0509102751783-1.75657745189E-51.51069379471-0.0871565180843-0.1712996728251.21754789396-0.06463435439781.11491957611-77.051742975510.458801846236.3567541918
31.249434924320.453369851006-0.07994354961290.649454579007-0.9834140670481.131142601740.02862131426750.322589525809-0.09614317007340.0236640026227-0.003784166782890.01055423894220.1465415819390.06092292943856.26687578899E-51.36951604549-0.04899830287270.04719320124791.08457284373-0.08679892122881.19226720458-89.02771730219.272134541620.0056062269
42.34098976691-1.064148400050.1633044825750.657410463939-0.1411568144141.149252740840.02103263491110.05029197390590.433522105268-0.04619454924730.116059038657-0.413360896387-0.4013933612080.3306269760223.24886788172E-51.33509901664-0.257756410906-0.1364870237141.12202930463-0.1029525312321.345019501-59.68059367928.684401350921.9893089487
5-0.1105564005990.329443788612-0.3522125475920.190357911377-0.0800460451630.03006739055950.2151438090920.3322404763490.69304594967-0.1203562582730.01307953349580.0439340299556-0.265590576997-0.31433218437-8.51074020376E-51.37567720396-0.115556191723-0.1283643804891.27917930542-0.04271530222681.4326917979-59.100201211131.7070929005-14.7795304473
62.14520132378-0.4983628156480.6935031854121.86128984127-2.717906355011.054909203140.1878732066450.2637246696110.219776758162-0.049150567748-0.03263732123020.303041201507-0.04710126018170.0788414755911-9.85021731949E-61.29058746773-0.1018702789980.1746084878681.18852819183-0.1560293209741.297867575-54.913262839520.1502343413-12.1117794496
72.00627951418-2.415174543940.8072234211621.64247705722-0.07799259776521.296195753220.1173142147520.2190789620430.250489156920.162766231708-0.307962424626-0.1739990383320.2670185952980.3096676229192.0048867185E-51.21345645639-0.107625880126-0.02809188098961.35742291956-0.259082238451.49088488564-43.55069033895.75998584882-4.43251442852
80.4880537782510.0333449190121-0.1047686604178.88749305186E-5-0.1524958421010.3527386938520.4381006889870.279027771810.3786455823381.14920778134-0.4648845441030.2641897262-0.06413807834540.07052651471390.0003985766921711.4242418188-0.0838070633380.07619932263271.084782941640.05889424362331.33400525081-59.302876289840.5727769001-42.5364407228
90.000192638499659-0.174746749710.0351409954081-0.0521517723350.1705445254840.199156443004-0.05852136340310.490852008862-0.184996812056-1.577298839360.503706951286-0.6880303046470.6218701554770.205574141128-0.0001904423277391.39389690993-0.1699232705650.1840259624171.33474575294-0.278332443241.65175006429-42.129602606343.7492590898-41.9608747313
100.7318834347330.6686648020660.2346247806160.445229545367-0.9015798495513.24525475094-0.194717263234-0.3078209451710.3707551271290.526347375608-0.146145202631-0.3950782608370.0496091438458-0.0249308350834-5.80064118155E-51.20618103496-0.125370361727-0.1054983292891.15268136172-0.2122329507371.68292329912-43.675990528943.3833763634-30.5458049029
111.11641481888-1.25322049178-0.5443979004851.1835674278-0.05078208283260.1023698109820.05965886327860.239135666736-0.4933653517220.01704230006870.0219130580243-0.08905106671360.1317971808240.131965740402-3.6444316175E-51.17724777209-0.01753425507990.1332789928991.22507243037-0.226446515021.72172340929-43.905294765424.3507411559-45.868679951
12-0.01384824202610.144697655498-0.1223830304730.006636665319210.1196662413140.07054898253310.4556812403090.5664213815030.2624169502610.573559590939-0.288787597351-0.7267362977660.767340852305-1.20462025044-0.0004184319795531.50857478689-0.08523401036380.006817461425151.42919526208-0.3162614268091.93020535037-48.585361823813.3267730595-55.1584616489
130.283884018307-0.2414373302150.03487964075950.0302238809336-0.00718414294331-0.294577379334-0.7329574322112.093407459272.79684384974-1.55089518557-0.0187498955347-0.6434177787290.02132461251670.03817849252040.00140057100841.52441246856-0.01049645914470.009517180992641.442730661580.2136483374611.82298301349-44.199923696833.3458534304-56.1105080153
142.12768945775-0.7870943363180.68224142711.22897828806-0.01490328762210.763922338028-0.04587350441440.430180429320.0133735624816-0.373855434520.00540630965882-0.00230303260149-0.2180238718220.469086598637-2.02768083838E-51.50133199369-0.1362234293120.1105567126341.218331720440.03771241838110.995038193314-74.847037486666.2150468347-72.1236885158
151.89747209768-0.590781343541-1.09011649064-0.1104591029880.2234587551320.94619482937-0.0836798484224-0.2435845861370.125699736591-0.0893313450956-0.026553910638-0.306411240853-0.2126116547560.05744463079944.7365765365E-51.31432810508-0.114108657231-0.1620154199911.08797412625-0.1165634524071.22650955964-69.268950275371.6594394163-44.050936427
160.585510552721-0.901459443695-1.035470522620.9777553433930.07898064006381.885971592750.151370793006-0.4922445528660.169242236917-0.554901308141-0.0385778340367-0.4782491810960.05097866997830.0030568980277-0.0001336781985051.09389432191-0.1950600811-0.1698069915211.29350829092-0.1458542600771.08687511038-76.238791824857.2627998124-31.7134466584
171.87257856436-0.3793017818560.4732782585511.5126359376-1.608094116062.829962954250.0681970183992-0.2379236397420.4065498233230.125911391803-0.04618962457820.277991135405-0.365830149885-0.522197790265-2.46242013313E-51.232471419540.0238868549145-0.121701168160.968680952421-0.2761913748751.16524246587-95.790187058277.0700415826-42.2235230159
182.41436332043-0.643198921797-0.251868967350.8051533176140.5099943216472.54998918370.143430542436-0.642412997939-0.3651199937570.0724063821860.04167516331510.08512484506240.0665658374620.223390917812-6.59156512944E-61.28232349325-0.0498685072886-0.1146906408311.01401876941-0.07989785825281.2642849343-121.51272860853.5252151847-49.3670562049
191.92119363478-0.821035239429-0.2862522564372.682716439081.441763997974.78554186334-0.0260150978710.145882992338-0.246479191333-0.4912373430390.318679588313-0.149136086467-0.4276531338130.116222065268-5.65669633209E-51.351894603950.0704057078508-0.09867317132331.00741985877-0.09528932941731.07592978382-111.95067250357.3386824771-72.342657037
200.1432395567630.3255117231490.0405844059044-0.0623131234435-0.1399964045870.412519532774-0.48046089336-0.334162409216-0.1905036454720.6754677729610.6051637287110.3598448890020.6611505133930.0166930792461-0.0002889618678481.396757335190.06635783630430.04974762749251.095528322050.1595271655191.20089467156-147.29740388237.0152216839-36.7634072556
211.334681006060.267544507471-0.5579613457271.23989849071.172237922321.49589691555-0.112060695481-0.0106376101939-0.5325058604860.09585521047090.007201558292040.152934046857-0.225905289923-0.517906312687-0.0001068676565171.100221806060.0774611508325-0.1562692558720.9425571210860.007091641523271.23596290719-151.54472652149.1401839109-45.6127289514
220.3958428918660.4017979241940.3468047493321.20294668566-0.3553840050570.6249836982840.3071775336220.6340931166620.477303933625-0.414194999566-0.202150351203-0.87163023661-0.275224553536-0.558107143449-0.0001851062235971.248770159760.2152384116360.02201251504451.18617029118-0.1430781745991.06175770593-150.71971068460.0687792975-44.6317660889
230.291067916958-0.471460835478-0.6919949169070.5412007947620.05369188584061.055281506470.2028961372990.1173229041220.09559473034870.0708175930581-0.217639880677-0.1051733863640.5632128656810.3196903685969.05671456115E-51.140517389670.0658632381201-0.1122147814141.020018677690.002390906784471.02190601313-149.06248389535.1488184552-59.244858072
240.130256749546-0.115077787212-0.2916839843940.2906715033890.3134613990130.1032039754120.5717007781940.33630325542-0.633169762322-0.201329194688-0.112891005594-0.359919353291-0.0308429247770.279512538930.0002145287745481.465415280370.275612187952-0.01113889589321.09323211268-0.09805145838171.33456503589-146.86971721520.9396326785-64.3087341431
250.122427222502-0.203080198718-0.124916667718-0.2004683738210.0129584985727-0.06794908750520.54537436214-1.07383064159-0.3166874897241.59676125614-0.2102867195091.51473004721-0.408664679552-1.46530932580.0008154205103311.42951983673-0.04004182340540.09524676388291.413992746560.01149787341441.12441984204-160.35191209531.1332086344-52.7168981637
260.561742158308-0.114684354214-0.464790447670.410367491765-0.2725478618842.48990176913-0.02310391724940.173054378979-0.0320588208845-0.04091842540390.1969946407560.4623637330780.0991833250037-0.449084946683.1499690949E-61.3105724460.0647490604712-0.02399403802151.197252959560.08517589741521.45485992896-172.74764770119.6924046591-8.82482524186
270.6292148634630.28843893330.2399437298211.50972202805-0.3071067978370.843951012951-0.128961449163-0.1357812342990.7894127830540.5076606807270.08771583253570.623592372094-0.183897319265-0.2985055433053.90732827649E-51.746666702380.2032324004-0.02640827052260.98452578616-0.0105828591131.36989394366-159.46480629444.9446629563-5.20770934259
28-0.10158878421.136081251750.5243165730481.404654154760.0460350799168-0.08522736715660.04298838508940.167619854745-0.05277187524030.25721881485-0.168823213722-0.376913221928-0.2788235385710.298351736017-2.66398111681E-51.513574746620.0261058968898-0.07900563450681.15995059337-0.004809531169821.17956183174-140.45571440641.9609460375-18.4025251979
291.148265989480.2448603435780.5192089966080.272236154431-0.4185817415540.852952436117-0.3235207606910.08055319198960.246041651714-0.09114297337430.09281853317620.303795588711-0.2088845566110.0324360369294.77007621552E-71.73052407927-0.0235349733057-0.1559616239510.9108914854280.05163949481871.28766385002-135.95930517745.331691714-5.57569047466
302.854982765980.214446988691-0.79374310960.489560438052-0.4074216062820.633827497958-0.0719823968395-0.4323481496070.1962334456950.5792856764620.0607143620287-0.17509117871-0.2548626262340.110721613422-6.60164382532E-61.796391352540.05995799603330.0755739532140.997914530697-0.06480651395741.14972815945-147.88870240432.622144200917.027127804
310.04107126219710.07722733736360.4382462481630.237517832405-0.7212580826880.934910758708-0.234288805226-0.01566269191180.534129461599-0.4506854565220.104814522777-0.19886567723-0.7509585044160.1053604469160.0001329876326671.73098380011-0.05524944593360.01013467986361.14175007409-0.102292235231.35367582095-120.75329560711.206456139418.3590767434
32-0.202941784190.2215278955960.245390632954-0.5257969767920.8665560497850.2086613150550.211575940345-0.1310093671720.329109079909-0.170696798143-0.28571305799-0.295846155833-0.188197874169-0.149985408493-7.61552846524E-51.35526053075-0.0282905939746-0.004915304911661.23876753455-0.0460224436351.54076223713-118.9852006123.8951279255619.9927805129
331.64960408024-0.05108580278270.7039996627653.41373210222-0.3114390232872.18220296467-0.1162741575060.4176981925240.172247927129-0.3611765905910.08714218003390.0643838362985-0.5010198790260.1980298539874.46215597413E-51.32478113193-0.1128190857210.1931768081430.819981755955-0.02902304837790.925302124466-135.157403723.572283215765.14946631518
341.04974030440.08562840722330.470898293770.07254635034410.099091705660.3990857161860.152865515508-0.8219162561680.5064204349570.8880714728080.3169646620150.138310640362-0.223887721758-0.5509631963610.0001178381686921.43756133906-0.155667078549-0.09914238583461.234170009780.1549254075031.31798009655-133.226787615-9.3112273171417.5448423091
351.42957899007-0.364740292378-0.4843254803760.311706783012-0.4590823967240.4529375629730.192332824264-0.360200895193-0.2461859142840.0933788569051-0.1612077020620.550251251748-0.192476823758-0.00948456400350.0001017586280021.40458009702-0.07894474703990.1124466072911.073661336910.06288049528341.04281761484-150.78681341-5.9424095082815.2271425615
360.8494728134880.08039812151970.6926702270192.194347947590.7399528825070.850485032895-0.1778653828360.158549649317-0.632086328983-0.4158772722220.09462177117390.195481378149-0.146092153103-0.178414580661.86819896016E-51.476204812870.04844213299350.07183109704520.984591266790.04849907279791.05219780741-148.788111254-3.45480292890.872140521178
370.7174108465690.127645587572-0.290404954317-0.0915816749325-0.4671507875680.354155830666-0.7156518157320.7615331032960.450639849147-0.275881544253-0.137781883773-0.480912603466-0.4667011144550.384106547595-0.0009516827066531.31319970140.0991451648898-0.04590945951281.289618488670.02454581590721.40020261728-98.1741055992-9.0135314995321.5659035857
380.01730538630710.459031326967-0.1227942403010.43242215305-0.00946151795256-0.1373238552030.181767705875-0.83715897601-1.171243887650.773708192578-0.240661465721-0.3234644085441.826447099070.417663123459.13145662168E-51.808644509930.0007249573896110.194529289331.066386497350.1369591390351.13661504303-105.436451053-15.668302262436.0860835335
392.05782893738-1.346748654010.057512652790.999446255958-0.5809313099231.11480985029-0.0336127933061-0.5122073384470.33541035764-0.242337717946-0.3791043568730.222979337644-0.223111513865-0.5992984241720.0002242233433061.4650578485-0.1793924626550.04396968539721.07078803117-0.08065494151370.865483961807-112.619772728-6.8233916191935.1758299525
401.299124767351.047981037950.2326253451050.4374415545670.2926312914660.667648683466-0.04784764192150.30531322932-0.230806096624-0.5955654183090.007915737560090.448346659670.235650507833-0.427299288194-1.9603536869E-51.45948168578-0.2534645609570.002401334602980.9075611350490.01973072483051.16230784658-112.343021114-26.505023015120.8247148341
41-0.114143347408-0.0606046307997-0.02567701018820.1926109712550.2324526347370.2421093770970.5158520645231.02088251238-0.862338909439-0.5229924416910.1962833203630.5581049593040.562449383730.8595851303715.02884989606E-51.76901267147-0.1918087369390.3256254798651.15106479399-0.0908708870621.24884123762-109.679388379-35.89251177099.28283534784
42-0.2535161049310.09213842250650.122790262819-0.2713372120090.09066809875140.0628498509131-0.043132167534-1.1960842557-0.535163539636-0.253702870806-1.68266695887-2.048072067431.39191074572.57665266283-0.006217282603621.3256119604-0.0283493685684-0.2310372874411.576975918070.05217517085661.41913831106-100.304039362-29.838748440926.6006546015
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'G' and (resid 1 through 307 )GA1 - 3071 - 307
22chain 'G' and (resid 308 through 761 )GA308 - 761308 - 447
33chain 'G' and (resid 762 through 856 )GA762 - 856448 - 542
44chain 'G' and (resid 857 through 1140 )GA857 - 1140543 - 826
55chain 'H' and (resid 715 through 794 )HB715 - 7941 - 80
66chain 'H' and (resid 795 through 892 )HB795 - 89281 - 178
77chain 'H' and (resid 894 through 1038 )HB894 - 1038180 - 324
88chain 'I' and (resid 20 through 42 )ID20 - 421 - 23
99chain 'I' and (resid 43 through 63 )ID43 - 6324 - 44
1010chain 'I' and (resid 64 through 150 )ID64 - 15045 - 131
1111chain 'I' and (resid 151 through 218 )ID151 - 218132 - 199
1212chain 'I' and (resid 219 through 243 )ID219 - 243200 - 224
1313chain 'I' and (resid 244 through 267 )ID244 - 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 892 )EF715 - 8921 - 178
1919chain 'E' and (resid 894 through 1038 )EF894 - 1038180 - 324
2020chain 'F' and (resid 20 through 42 )FH20 - 421 - 23
2121chain 'F' and (resid 43 through 106 )FH43 - 10624 - 87
2222chain 'F' and (resid 107 through 150 )FH107 - 15088 - 131
2323chain 'F' and (resid 151 through 218 )FH151 - 218132 - 199
2424chain 'F' and (resid 219 through 243 )FH219 - 243200 - 224
2525chain 'F' and (resid 244 through 267 )FH244 - 267225 - 248
2626chain 'A' and (resid 1 through 307 )AI1 - 3071 - 307
2727chain 'A' and (resid 308 through 743 )AI308 - 743308 - 429
2828chain 'A' and (resid 744 through 795 )AI744 - 795430 - 481
2929chain 'A' and (resid 796 through 856 )AI796 - 856482 - 542
3030chain 'A' and (resid 857 through 1140 )AI857 - 1140543 - 826
3131chain 'B' and (resid 715 through 768 )BJ715 - 7681 - 54
3232chain 'B' and (resid 769 through 808 )BJ769 - 80855 - 94
3333chain 'B' and (resid 809 through 872 )BJ809 - 87295 - 158
3434chain 'B' and (resid 873 through 892 )BJ873 - 892159 - 178
3535chain 'B' and (resid 894 through 970 )BJ894 - 970180 - 256
3636chain 'B' and (resid 971 through 1039 )BJ971 - 1039257 - 325
3737chain 'C' and (resid 20 through 42 )CL20 - 421 - 23
3838chain 'C' and (resid 43 through 63 )CL43 - 6324 - 44
3939chain 'C' and (resid 64 through 150 )CL64 - 15045 - 131
4040chain 'C' and (resid 151 through 218 )CL151 - 218132 - 199
4141chain 'C' and (resid 219 through 243 )CL219 - 243200 - 224
4242chain 'C' and (resid 244 through 267 )CL244 - 267225 - 248

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