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- PDB-8bu5: Structure of DDB1 bound to SR-4835-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bu5
TitleStructure of DDB1 bound to SR-4835-engaged CDK12-cyclin K
Components
  • Cyclin-K
  • Cyclin-dependent kinase 12
  • DNA damage-binding protein 1
KeywordsLIGASE / kinase / cyclin / ubiquitin / degrader
Function / homology
Function and homology information


cyclin K-CDK12 complex / cyclin K-CDK13 complex / nuclear cyclin-dependent protein kinase holoenzyme complex / regulation of MAP kinase activity / cyclin/CDK positive transcription elongation factor complex / negative regulation by host of viral genome replication / positive regulation by virus of viral protein levels in host cell / epigenetic programming in the zygotic pronuclei / spindle assembly involved in female meiosis / negative regulation of stem cell differentiation ...cyclin K-CDK12 complex / cyclin K-CDK13 complex / nuclear cyclin-dependent protein kinase holoenzyme complex / regulation of MAP kinase activity / cyclin/CDK positive transcription elongation factor complex / negative regulation by host of viral genome replication / positive regulation by virus of viral protein levels in host cell / epigenetic programming in the zygotic pronuclei / spindle assembly involved in female meiosis / negative regulation of stem cell differentiation / Cul4-RING E3 ubiquitin ligase complex / UV-damage excision repair / cyclin-dependent protein serine/threonine kinase activator activity / positive regulation of DNA-templated transcription, elongation / [RNA-polymerase]-subunit kinase / biological process involved in interaction with symbiont / WD40-repeat domain binding / regulation of mitotic cell cycle phase transition / Cul4A-RING E3 ubiquitin ligase complex / Cul4B-RING E3 ubiquitin ligase complex / ubiquitin ligase complex scaffold activity / negative regulation of reproductive process / negative regulation of developmental process / regulation of cyclin-dependent protein serine/threonine kinase activity / cullin family protein binding / HIV elongation arrest and recovery / Pausing and recovery of HIV elongation / RNA polymerase II transcribes snRNA genes / viral release from host cell / regulation of signal transduction / ectopic germ cell programmed cell death / cyclin-dependent kinase / positive regulation of viral genome replication / Formation of HIV elongation complex in the absence of HIV Tat / cyclin-dependent protein serine/threonine kinase activity / RNA Polymerase II Transcription Elongation / Formation of RNA Pol II elongation complex / positive regulation of gluconeogenesis / RNA Polymerase II Pre-transcription Events / cyclin binding / RNA polymerase II CTD heptapeptide repeat kinase activity / proteasomal protein catabolic process / RNA splicing / nucleotide-excision repair / Recognition of DNA damage by PCNA-containing replication complex / TP53 Regulates Transcription of DNA Repair Genes / positive regulation of transcription elongation by RNA polymerase II / SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription / DNA Damage Recognition in GG-NER / regulation of circadian rhythm / Dual Incision in GG-NER / Transcription-Coupled Nucleotide Excision Repair (TC-NER) / Formation of TC-NER Pre-Incision Complex / mRNA processing / Wnt signaling pathway / Formation of Incision Complex in GG-NER / Dual incision in TC-NER / Gap-filling DNA repair synthesis and ligation in TC-NER / positive regulation of protein catabolic process / cellular response to UV / rhythmic process / protein-macromolecule adaptor activity / site of double-strand break / Neddylation / ubiquitin-dependent protein catabolic process / proteasome-mediated ubiquitin-dependent protein catabolic process / transcription by RNA polymerase II / protein autophosphorylation / damaged DNA binding / chromosome, telomeric region / protein ubiquitination / protein kinase activity / nuclear speck / cell cycle / cell division / protein serine kinase activity / DNA repair / apoptotic process / DNA damage response / protein-containing complex binding / nucleolus / regulation of transcription by RNA polymerase II / negative regulation of apoptotic process / protein kinase binding / positive regulation of transcription by RNA polymerase II / protein-containing complex / DNA binding / extracellular space / extracellular exosome / nucleoplasm / ATP binding / nucleus / cytoplasm
Similarity search - Function
Cyclin-T2-like, C-terminal domain / Haspin like kinase domain / Cyclin, C-terminal domain / Cyclin_C / Cyclin/Cyclin-like subunit Ssn8 / Cleavage/polyadenylation specificity factor, A subunit, N-terminal / Mono-functional DNA-alkylating methyl methanesulfonate N-term / Cleavage/polyadenylation specificity factor, A subunit, C-terminal / CPSF A subunit region / Cyclin, N-terminal ...Cyclin-T2-like, C-terminal domain / Haspin like kinase domain / Cyclin, C-terminal domain / Cyclin_C / Cyclin/Cyclin-like subunit Ssn8 / Cleavage/polyadenylation specificity factor, A subunit, N-terminal / Mono-functional DNA-alkylating methyl methanesulfonate N-term / Cleavage/polyadenylation specificity factor, A subunit, C-terminal / CPSF A subunit region / Cyclin, N-terminal / Cyclin, N-terminal domain / Cyclin-like / domain present in cyclins, TFIIB and Retinoblastoma / Cyclin-like superfamily / WD40-repeat-containing domain superfamily / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / WD40/YVTN repeat-like-containing domain superfamily / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily
Similarity search - Domain/homology
CITRIC ACID / Chem-RMF / 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: 3.134 Å
AuthorsKozicka, Z. / Kempf, G. / Petzold, G. / Thoma, N.H.
Funding supportEuropean Union, Switzerland, 7items
OrganizationGrant numberCountry
European Research Council (ERC)666068European Union
Swiss National Science Foundation31003A_179541 Switzerland
Swiss National Science Foundation310030_301206 Switzerland
Swiss Cancer League4980-02-2020 Switzerland
Swiss National Science FoundationCRSII5_186230 Switzerland
Marie Sklodowska-Curie Actions, FragNET ITN765445European Union
Other private Switzerland
CitationJournal: Nat.Chem.Biol. / Year: 2024
Title: Design principles for cyclin K molecular glue degraders.
Authors: Kozicka, Z. / Suchyta, D.J. / Focht, V. / Kempf, G. / Petzold, G. / Jentzsch, M. / Zou, C. / Di Genua, C. / Donovan, K.A. / Coomar, S. / Cigler, M. / Mayor-Ruiz, C. / Schmid-Burgk, J.L. / ...Authors: Kozicka, Z. / Suchyta, D.J. / Focht, V. / Kempf, G. / Petzold, G. / Jentzsch, M. / Zou, C. / Di Genua, C. / Donovan, K.A. / Coomar, S. / Cigler, M. / Mayor-Ruiz, C. / Schmid-Burgk, J.L. / Haussinger, D. / Winter, G.E. / Fischer, E.S. / Slabicki, M. / Gillingham, D. / Ebert, B.L. / Thoma, N.H.
History
DepositionNov 30, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 13, 2023Provider: repository / Type: Initial release
Revision 1.1Jan 3, 2024Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

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


Theoretical massNumber of molelcules
Total (without water)498,92018
Polymers496,5589
Non-polymers2,3639
Water0
1
A: DNA damage-binding protein 1
B: Cyclin-dependent kinase 12
C: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)166,3076
Polymers165,5193
Non-polymers7883
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)166,2115
Polymers165,5193
Non-polymers6912
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)166,4037
Polymers165,5193
Non-polymers8844
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.938, 249.938, 219.302
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 713 through 1043 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 auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1METMETGLYGLYAA1 - 3935 - 397
d_12ens_1LYSLYSHISHISAA709 - 1140409 - 840
d_21ens_1METMETGLYGLYDD1 - 3935 - 397
d_22ens_1LYSLYSHISHISDD709 - 1140409 - 840
d_31ens_1METMETGLYGLYGG1 - 3935 - 397
d_32ens_1LYSLYSHISHISGG709 - 1140409 - 840
d_11ens_2THRTHRCYSCYSBB715 - 10397 - 331
d_12ens_2RMFRMFRMFRMFBK1101
d_21ens_2THRTHRCYSCYSEE715 - 10397 - 331
d_22ens_2RMFRMFRMFRMFEM1101
d_31ens_2THRTHRCYSCYSHH715 - 10397 - 331
d_32ens_2RMFRMFRMFRMFHP1101
d_11ens_3THRTHRHISHISCC20 - 26724 - 271
d_12ens_3CITCITCITCITCL301
d_21ens_3THRTHRHISHISFF20 - 26724 - 271
d_22ens_3CITCITCITCITFN301
d_31ens_3THRTHRHISHISII20 - 26724 - 271
d_32ens_3CITCITCITCITIR301

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(-0.47669990628, -0.50990740785, 0.716066780944), (0.508888736201, 0.504134112607, 0.697768622591), (-0.716791080804, 0.697024556185, 0.019165452128)-127.024826187, 80.0121558196, -107.984884666
2given(-0.513365562303, 0.504410255955, -0.694280990039), (-0.551380819779, 0.426066830563, 0.717249083285), (0.657597894629, 0.751024200396, 0.0593941023828)-178.684057694, -28.4467724869, 33.659942582
3given(-0.505394530887, -0.515527161187, 0.691959618928), (0.503331260209, 0.475224620774, 0.721678046158), (-0.700880881923, 0.713017044599, 0.0193050114304)-128.438579904, 79.6726351974, -107.175320789
4given(-0.514878423753, 0.504684689036, -0.692960008518), (-0.54305488003, 0.433446319641, 0.719177088947), (0.663318630848, 0.746604080248, 0.0508993254192)-178.991612083, -28.0909636076, 33.5854186203
5given(-0.548531888629, -0.504150886209, 0.667041716156), (0.481128688194, 0.462146660678, 0.744940030755), (-0.683833278332, 0.72955626785, -0.0109407260717)-131.337239595, 79.0686210638, -107.350258532
6given(-0.501177410515, 0.516041356509, -0.694638410658), (-0.514847588412, 0.467379005696, 0.718671570149), (0.695523661636, 0.717814867084, 0.031442848116)-179.111635238, -27.6108209496, 35.7774955267

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Components

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Protein , 3 types, 9 molecules ADGBEHCFI

#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

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Non-polymers , 3 types, 9 molecules

#4: Chemical ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-RMF / ~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine


Mass: 499.356 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C21H20Cl2N10O / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-CIT / CITRIC ACID / Citric acid


Mass: 192.124 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C6H8O7

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Details

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: 0.28 M ammonium sulphate, 0.72 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: Sep 21, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.134→216.453 Å / Num. obs: 108210 / % possible obs: 96.4 % / Redundancy: 21 % / Biso Wilson estimate: 121.04 Å2 / CC1/2: 0.999 / Net I/σ(I): 15.1
Reflection shellResolution: 3.134→3.333 Å / Num. unique obs: 5410 / CC1/2: 0.445

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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: 3.134→60.58 Å / SU ML: 0.3546 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 23.9063
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2201 5407 5 %
Rwork0.1986 102731 -
obs0.1996 108138 78.17 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 131.98 Å2
Refinement stepCycle: LAST / Resolution: 3.134→60.58 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33784 0 156 0 33940
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.006834657
X-RAY DIFFRACTIONf_angle_d1.007846872
X-RAY DIFFRACTIONf_chiral_restr0.05845176
X-RAY DIFFRACTIONf_plane_restr0.00696007
X-RAY DIFFRACTIONf_dihedral_angle_d13.113513036
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.17141584994
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.25695484879
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS1.10963924547
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.945879803518
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.930604831042
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.770136516084
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.134-3.170.2756110.3773237X-RAY DIFFRACTION5.45
3.17-3.210.4134340.3555498X-RAY DIFFRACTION11.73
3.21-3.250.3931500.3608945X-RAY DIFFRACTION21.89
3.25-3.290.3655750.34961475X-RAY DIFFRACTION33.73
3.29-3.330.3279970.32721831X-RAY DIFFRACTION41.8
3.33-3.380.3191160.31312087X-RAY DIFFRACTION48.6
3.38-3.420.28861210.30712401X-RAY DIFFRACTION54.74
3.42-3.470.30831520.29292595X-RAY DIFFRACTION60.2
3.47-3.530.29671240.2922798X-RAY DIFFRACTION63.91
3.53-3.590.28991710.2872982X-RAY DIFFRACTION69.1
3.59-3.650.30871640.27723298X-RAY DIFFRACTION75.08
3.65-3.720.26551800.28383427X-RAY DIFFRACTION79.36
3.72-3.790.28672110.2813717X-RAY DIFFRACTION84.64
3.79-3.860.30882260.26814005X-RAY DIFFRACTION93.07
3.86-3.950.2772120.25464294X-RAY DIFFRACTION98.19
3.95-4.040.25052500.24534356X-RAY DIFFRACTION99.7
4.04-4.140.25072180.22344338X-RAY DIFFRACTION100
4.14-4.250.21742160.21654394X-RAY DIFFRACTION99.98
4.25-4.380.20872070.20354415X-RAY DIFFRACTION100
4.38-4.520.22952590.2034316X-RAY DIFFRACTION100
4.52-4.680.22542140.19394412X-RAY DIFFRACTION100
4.68-4.870.21422440.18474371X-RAY DIFFRACTION100
4.87-5.090.20972470.18694377X-RAY DIFFRACTION99.98
5.09-5.360.20191960.19364443X-RAY DIFFRACTION100
5.36-5.690.21092110.20334396X-RAY DIFFRACTION100
5.69-6.130.23742260.20944420X-RAY DIFFRACTION100
6.13-6.750.23272420.18974418X-RAY DIFFRACTION100
6.75-7.720.21922590.18884425X-RAY DIFFRACTION100
7.72-9.720.1662560.144463X-RAY DIFFRACTION100
9.73-60.580.15872180.14234597X-RAY DIFFRACTION99.05
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)
11.740822605690.190682388246-0.3847766454281.774545442590.1208419927561.24932582441-0.183790906246-0.358016518715-0.3719267612550.5107585998310.042685652887-0.3905703107580.2520427816830.285331548681-0.01337013193821.36151351620.116149234722-0.2858852254361.122289870.0393795414361.19771732212-59.2954973355-7.847681207529.956951167
22.87289589608-0.463775192058-0.8169464504912.67445832272-1.140850326330.7796852895980.0772740662086-0.3436461787030.1436728031490.427149494344-0.0783435673790.03202663704730.02180673991380.06709588608970.03448291466111.19687946208-0.0748946206747-0.0483036393240.855193692571-0.1036619974430.855700514373-83.17589175416.215427785129.5067356901
32.27106059801-0.617409335809-0.1660989564891.49394679026-0.03343607425121.574626557190.0535621819467-0.06443503382270.2810593615770.192162948570.0140054772305-0.475914041639-0.214043858730.424349721120.01611303402021.18487748733-0.182280208727-0.1372136702020.87999024399-0.1520247952531.0977030745-64.936771183327.986503785521.9375221046
40.8810949704120.490391104883-0.8370155766310.949192541894-0.6560828005551.4162968550.2151311721360.2017144803020.1886000750360.09245625738520.132642123252-0.0750836808533-0.348504990025-0.04522125979830.05384378948971.34573014915-0.0763695151971-0.1082004015271.06316549074-0.04570613706011.11435521379-59.508954283331.7995752117-15.3298633436
51.956389607160.150701320446-0.2078874216982.61707251621-0.2895409956831.554894424360.07386222170680.177362707829-0.0245249674541-0.0404475838512-0.0161931207658-0.104519722264-0.1835319213950.168710800867-0.003115505319361.13620918156-0.08008913902290.003395089463811.02533188234-0.1239485867071.05079586459-53.882987111620.1924912055-11.1914474158
61.75507105851-1.31248233995-0.3276161612251.17748242690.1511262428960.947148785438-0.02842261970490.003739188187080.1129853221250.1708681888020.0310054083051-0.3381262814380.2392611324850.332050793168-0.04790124132141.039587572280.0332714156752-0.09541465167131.12517228-0.2131559356681.37434989045-45.18676367965.3713760549-3.19368483888
71.771227138-0.3441014597140.7603691311564.20922726409-0.3070746307161.89238364159-0.0682113244781-0.07653731483890.4190883598760.145393433328-0.32424765677-0.2776127005050.239491199702-0.131987915927-0.1001781287311.19302296314-0.07079071117250.112893215591.06348483113-0.2056542082110.987923737438-59.765666190340.3756448398-42.7965863534
81.395216041-1.06678879191.535766312891.58028576102-1.219151073762.526407956260.03299908324450.5211042208820.521176428598-1.10590629385-0.158323048678-1.090892741850.3242601692150.493979393390.04309530461471.10192784813-0.1759011428190.1712115327341.18366412094-0.2657314124811.37438809118-42.054575170143.4180924728-41.7223869064
91.635469282250.00195185221749-0.1352567530121.153311416-0.2422865794032.28348150087-0.0313405693089-0.2673790693970.4239923731320.442894426909-0.144390571442-0.551495633494-0.2229272016010.458883254286-0.003976174411881.03011969092-0.151148491743-0.03508901157790.999132532741-0.1837759311851.27728819699-44.26658133343.5888728479-30.8567881463
100.805265790092-1.02965772817-0.5827904321431.38867590410.9184212293880.818755517743-0.0437705837427-0.117230850626-0.3613973770720.1621641429390.0162535726963-0.5307781355910.1339848837640.200975697551-0.01546786184991.01100561742-0.03221588781980.1607397675170.995498094676-0.1505031765241.30056962074-44.316774850924.1187390307-45.5701159938
112.05961028613-1.168410804670.8908427957193.442419241960.6203108882080.78117295261-0.2430819635910.1753521409660.268158731430.2450027444440.2774165747350.1351667308820.478607421545-0.3810893095830.01237377500841.19292654219-0.09017549105680.00302217471021.23456965288-0.1579197728111.37811523936-48.937076856712.8336733752-54.4820413473
120.49409424938-1.454700716560.2868300827034.26795320344-0.9180240154711.50812318254-0.3372064317440.7844825337711.42365678775-1.464339134330.0949157443354-1.61841005717-0.5604186802110.393377049990.1514493317341.49109127867-0.1731295338490.2487774518051.29729494536-0.03135044409031.62911290339-44.657437120532.6652830451-56.4149541521
132.08934125095-0.6942568466220.410611325131.301846047590.4933784905411.86621362821-0.03783619238080.3943278373010.136912539598-0.4213378208940.0220821132086-0.270890244404-0.1629077646830.459503284198-0.02071286527531.27306921728-0.1483198414490.08615606183790.981161423379-0.007173997024480.897032900614-73.526869686367.0480788212-69.5490440815
142.88000471366-0.353055202735-0.2879547806724.35562687124-0.4925560547262.20484685962-0.109447190291-0.1974052290140.5032989416020.3116469767320.139202953296-0.459556676586-0.445551425110.695730631431-0.03499238504731.12934788952-0.219811832624-0.1583600172120.934638275756-0.1453028199661.09026956962-74.07761875679.8781336537-39.4786495373
153.147350122-1.62459547304-1.694947770611.371087177630.3482477011642.20440021245-0.088896428533-0.4252233987-0.0954403058403-0.1308429580430.0731522572298-0.5188128148490.096073091570.0167229722517-0.009839872001390.95292501846-0.104087467468-0.1261903688040.953972354211-0.1453150532940.859629121138-74.712250741559.4589654558-32.9345689552
161.548377490470.03508282473480.5914053754571.78031549624-1.059945727892.63989569729-0.0358476991398-0.1537320861040.39269879182-0.000550012864077-0.08356151934130.208729505679-0.511184170531-0.491706638002-0.05220210871061.069190749970.0186694812494-0.1028050675730.898080492801-0.2594851221340.97066830328-95.980369931977.3294660586-42.3629374259
172.612308582650.06184872603810.05959604985040.5134378679120.40342140942.275670613190.061718588012-0.421208012864-0.044620196913-0.02290245966460.09604728233250.269464867130.02627689368810.0441175720335-0.02776915870061.01523235759-0.0263523912979-0.1377458606360.892293731425-0.1069575586911.10500509643-121.0834183453.2864823924-47.7859174205
182.467220708880.01490831750740.5950333789452.87227828651-0.1340360418333.997893146780.1511722858610.233078849056-0.0543311200193-0.5225426016480.1214426771870.116083937264-0.347347109664-0.175389806680.0194581148211.266256385950.065455314261-0.1748713133190.863918038167-0.1293301349380.859943035206-113.12584550457.3578605737-71.1359115681
193.14424405327-0.546448490494-2.083280981192.613537796930.6262260696344.12280788566-0.131267087272-0.262176271592-0.2031140560960.6452230986850.197564734734-0.5313387054890.4553999962740.261647704080.05229253061311.190214671840.0515598939544-0.1285194584590.9722117014620.03755734750370.990723581817-147.47578494737.0621277164-36.6261488692
201.826626946030.139615499433-0.4057596750922.23812270663-0.1196735798131.47512534877-0.04545280506550.1397217143-0.3912317539120.102043114876-0.02370123713330.02475499386080.00709656973035-0.363008093544-0.02907409704040.912594141310.0862966324116-0.1587787484840.701190786343-0.02082731718640.822658151886-151.75043584449.0798765439-45.5565493003
212.094872134480.5191845710840.1258146802871.80715467043-0.3857804789311.181155894-0.07703309670760.1445954683730.9059528355690.02152397457640.0207878284926-0.258682016195-0.679490313996-0.34188962778-0.03255395134561.106182451460.158898639141-0.09414940021070.813475637768-0.02532359678870.958320464319-150.62140608559.7233621548-44.653569728
221.334450461120.49101172486-0.07622440613811.780034967710.6673836422852.099585461450.008908735790550.339429826504-0.0910482543569-0.0273761115669-0.0836561782268-0.1681216699510.4200170457110.259704322743-0.03499593985020.9840767535820.0604377857456-0.1252708354770.791630693998-0.03218289660850.89268894135-149.66624867134.7134517273-59.1887646614
230.487976561352-0.945902939615-0.413304144692.084440676280.8207491139212.60762278367-0.019370301350.0657077762869-1.118293668140.553166001140.3525817477380.1655670707360.6017996231880.143126998251-0.1103490005361.347522821030.0987536104378-0.0910902253230.8740873819210.001282689570881.01705543676-147.35775988720.8259281789-64.0139448886
241.792010475110.444010020736-1.962118467063.677564487972.275387834644.721509798330.230450428885-0.467229790097-0.1276156745991.32559828934-0.1458569005111.97059051317-0.851915207804-2.50097051163-0.05600595772341.413139870790.06323963514680.0935515663811.26120283566-0.09172125445761.34773211796-160.78572417230.8133014586-52.3579631465
250.8741872092750.3521833707290.529795228742.47832942768-0.03054355336092.63983511629-0.02208031228180.002856223978790.103752055653-0.1029763325780.2003043930251.619328724540.0488470355886-0.388083204832-0.01305655020831.239005745320.114969371240.006463072514781.048886109750.2268692232551.84650550991-173.17503598519.317975133-8.31932473567
261.57982202370.3397923303141.081044465934.21087862823-0.1564756391612.92004721943-0.1313108035660.07587825736990.339569773640.3423453893820.1925392511160.852489238973-0.545472056982-0.09164386293530.01127767051171.439919793170.1670948301640.008940342225040.6729758083210.1134977717761.18358216478-153.55663487744.2729291983-9.39370753085
272.101340561580.402829983668-0.4922263766932.85357852716-0.8948920825731.15594365362-0.101955969991-0.4342820564040.26809541311.426410676920.1173192885540.0442738598457-0.31738540994-0.0513360090881-0.05477655443271.994361310950.111865759620.04957679176170.868360213677-0.07795519547331.004424648-146.87098572434.095983682114.8401523235
281.15312621053-0.2608354311781.269834376521.37732705805-0.5029652627531.231710616990.0161865086189-0.1116912674410.8748533013510.103375868295-0.119785937864-0.685003870163-0.4197996805980.465392621266-0.01597425923651.45091235915-0.0433308741878-0.007086109517970.985241543527-0.06092415828851.21715098842-120.79765378810.624819738418.3387840717
292.210686740771.039900501210.6967499891042.483237472580.199428772532.68035142502-0.126125501283-0.17614103010.0355985354056-0.06735644656240.155316758051-0.377396482888-0.256509846220.164687175554-0.02582593142441.112187385280.002240795419950.1224656264720.659618921591-0.01930338768430.787225393594-131.5061039191.448088884612.6764816128
301.51124451540.688860497375-0.03778612565543.70612471271-0.6620347394121.08177528872-0.0649328189849-0.107542376489-0.165990003453-0.1081813018370.06688762963230.629761588929-0.153285622259-0.411632594002-0.05540888865541.19314148570.04749755707150.1146091744360.7732676017540.04163127724480.876215366432-150.709509291-3.72938329197.60777231426
314.021629986921.171667136741.503178475861.997420985481.031935962683.37284748861-0.3426730798910.0934119623026-0.160811456868-0.001567367571350.30348418818-0.0216865487178-0.2073353623050.137166853094-0.01572137007081.210793071150.01594614836930.02621136657750.886937006433-0.05434759519610.962804655487-98.6390807055-8.7288079462721.7908106807
324.46395819721-0.119159291240.3605142300511.169418909010.430666499460.3821847743870.299547697491-0.741169539358-0.8196333368550.665699980148-0.160035002540.1396678988650.8542581425350.2102272966390.03401173937511.59649541126-0.0249825909110.0836163287570.9251834691360.02926182582520.767380848544-105.859296528-15.662551715436.2176761903
332.17535849294-0.5341922569030.3443313308472.25033815654-0.7485279667951.48840511661-0.126135517943-0.6236384446420.2924981255890.382494557957-0.03921111959120.244831725231-0.119556207566-0.193295034249-0.01791638820711.30139450435-0.09949315084990.1368313494890.874474093523-0.1675587006810.690687300291-113.063983883-6.7978452581635.3699958922
341.776650694680.728920966456-0.008583478849982.15030838190.4702587681450.724226743642-0.1446023047460.0128845370598-0.261849106435-0.447053453299-0.04506861866590.2190818013470.411193113358-0.259950465271-0.01932912991581.20949428037-0.1225510065150.108309737980.710856858932-0.05933992515080.883984068419-112.870392259-26.078595847820.7738458713
352.242624575730.8629246771990.2410117961811.507849738431.367789072232.299897876660.1989083115620.104134834921-0.1508839725440.08429547339130.108943242138-0.1098925657020.3820632938960.6695987914420.007003294569961.36090605422-0.1043914233290.2708546625530.942316444791-0.1484052687290.973342818419-110.127172148-35.70800540479.66481203353
363.499312146330.7401031134482.689154543492.251729703421.274179719092.25430981299-0.119180678445-1.24747770392-0.05734748354270.657050763185-0.519222041451-2.732468082331.536651142921.24359197544-0.02861753630351.48346080740.0080061579739-0.08130628025421.080780459610.0165223091771.13990077403-100.723617446-29.684639358226.503475603
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 353 )AA1 - 3531 - 353
22chain 'A' and (resid 354 through 795 )AA354 - 795354 - 481
33chain 'A' and (resid 796 through 1140 )AA796 - 1140482 - 826
44chain 'B' and (resid 713 through 794 )BB713 - 7941 - 82
55chain 'B' and (resid 795 through 901 )BB795 - 90183 - 189
66chain 'B' and (resid 902 through 1044 )BB902 - 1044190 - 332
77chain 'C' and (resid 20 through 42 )CD20 - 421 - 23
88chain 'C' and (resid 43 through 64 )CD43 - 6424 - 45
99chain 'C' and (resid 65 through 150 )CD65 - 15046 - 131
1010chain 'C' and (resid 151 through 218 )CD151 - 218132 - 199
1111chain 'C' and (resid 219 through 243 )CD219 - 243200 - 224
1212chain 'C' and (resid 244 through 267 )CD244 - 267225 - 248
1313chain 'D' and (resid 1 through 365 )DF1 - 3651 - 365
1414chain 'D' and (resid 366 through 719 )DF366 - 719366 - 406
1515chain 'D' and (resid 720 through 819 )DF720 - 819407 - 506
1616chain 'D' and (resid 820 through 1140 )DF820 - 1140507 - 827
1717chain 'E' and (resid 713 through 880 )EG713 - 8801 - 168
1818chain 'E' and (resid 881 through 1043 )EG881 - 1043169 - 331
1919chain 'F' and (resid 20 through 42 )FI20 - 421 - 23
2020chain 'F' and (resid 43 through 106 )FI43 - 10624 - 87
2121chain 'F' and (resid 107 through 151 )FI107 - 15188 - 132
2222chain 'F' and (resid 152 through 218 )FI152 - 218133 - 199
2323chain 'F' and (resid 219 through 243 )FI219 - 243200 - 224
2424chain 'F' and (resid 244 through 267 )FI244 - 267225 - 248
2525chain 'G' and (resid 1 through 299 )GK1 - 2991 - 299
2626chain 'G' and (resid 300 through 819 )GK300 - 819300 - 505
2727chain 'G' and (resid 820 through 1140 )GK820 - 1140506 - 826
2828chain 'H' and (resid 713 through 768 )HL713 - 7681 - 56
2929chain 'H' and (resid 769 through 901 )HL769 - 90157 - 189
3030chain 'H' and (resid 902 through 1043 )HL902 - 1043190 - 331
3131chain 'I' and (resid 20 through 42 )IN20 - 421 - 23
3232chain 'I' and (resid 43 through 63 )IN43 - 6324 - 44
3333chain 'I' and (resid 64 through 150 )IN64 - 15045 - 131
3434chain 'I' and (resid 151 through 217 )IN151 - 217132 - 198
3535chain 'I' and (resid 218 through 243 )IN218 - 243199 - 224
3636chain 'I' and (resid 244 through 267 )IN244 - 267225 - 248

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