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- PDB-8bu3: Structure of DDB1 bound to DS19-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bu3
TitleStructure of DDB1 bound to DS19-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-RSI / 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: 3.42 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)499,89234
Polymers496,5589
Non-polymers3,33425
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)166,58711
Polymers165,5193
Non-polymers1,0688
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)166,49110
Polymers165,5193
Non-polymers9727
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)166,81313
Polymers165,5193
Non-polymers1,29410
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.610, 249.610, 217.866
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 1039 or resid 1101))
d_2ens_2chain "E"
d_3ens_2(chain "H" and (resid 715 through 1039 or resid 1101))
d_1ens_3chain "C"
d_2ens_3chain "F"
d_3ens_3chain "I"

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1METMETGLYGLYAA1 - 3935 - 397
d_12ens_1LYSLYSHISHISAA709 - 1140409 - 840
d_21ens_1METMETGLYGLYDD1 - 3935 - 397
d_22ens_1LYSLYSHISHISDD709 - 1140409 - 840
d_31ens_1METMETGLYGLYGG1 - 3935 - 397
d_32ens_1LYSLYSHISHISGG709 - 1140409 - 840
d_11ens_2THRTHRASPASPBB715 - 10327 - 324
d_12ens_2RSIRSIRSIRSIBN1101
d_21ens_2THRTHRASPASPEE715 - 10327 - 324
d_22ens_2RSIRSIRSIRSIEV1101
d_31ens_2THRTHRASPASPHH715 - 10327 - 324
d_32ens_2RSIRSIRSIRSIHCA1101
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(0.258747583903, 0.0842638740292, 0.962262587529), (-0.934920350918, -0.228601313733, 0.271413663619), (0.242844858426, -0.969866505708, 0.0196299730718)29.5739568904, 160.250824477, 72.6045492795
2given(0.170785684337, -0.947749265663, 0.269450513936), (0.100624855659, -0.255261759807, -0.961621584826), (0.980156563233, 0.19134461951, 0.0517720787242)124.544461705, 105.861725656, -68.3938314818
3given(0.214394251446, 0.0710875818391, 0.97415689735), (-0.941160978272, -0.251724116177, 0.225501623747), (0.261249149136, -0.965184710324, 0.0129366546079)31.598443301, 159.982851541, 71.6307721962
4given(0.183714459829, -0.944167393461, 0.273490274735), (0.100163471535, -0.258796622546, -0.960724511569), (0.977863117323, 0.203892720036, 0.0470264021225)124.370216718, 106.286146078, -68.9208795828
5given(0.184608933588, 0.0531718996194, 0.9813726564), (-0.938468099809, -0.287018187063, 0.192089005246), (0.291885537978, -0.956448278469, -0.00308598983513)32.9614402371, 161.694849891, 70.7415540478
6given(0.221668416036, -0.93733485885, 0.26882424689), (0.10431980664, -0.251305111415, -0.962269774502), (0.969525910574, 0.241348510169, 0.0420761852435)124.032086127, 105.940931748, -71.4160136187

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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, 25 molecules

#4: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H6O2
#5: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: SO4
#6: Chemical ChemComp-RSI / 2-morpholin-4-yl-9-propan-2-yl-~{N}-[(4-pyridin-2-ylphenyl)methyl]purin-6-amine


Mass: 429.517 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C24H27N7O / Feature type: SUBJECT OF INVESTIGATION

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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: 1.49 M ammonium sulfate, ammonium citrate, 0.07 M HEPES pH 6.8

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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: Jul 20, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.42→216.169 Å / Num. obs: 88177 / % possible obs: 96 % / Redundancy: 21.1 % / CC1/2: 0.999 / Net I/σ(I): 10.8
Reflection shellResolution: 3.42→3.621 Å / Num. unique obs: 4409 / CC1/2: 0.435

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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: 3.42→76.73 Å / SU ML: 0.3325 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.0788
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflectionSelection details
Rfree0.2129 4375 4.96 %RANDOM
Rwork0.1855 83754 --
obs0.1869 88129 83.37 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 149.16 Å2
Refinement stepCycle: LAST / Resolution: 3.42→76.73 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33652 0 204 0 33856
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005334549
X-RAY DIFFRACTIONf_angle_d0.888946721
X-RAY DIFFRACTIONf_chiral_restr0.05345161
X-RAY DIFFRACTIONf_plane_restr0.00595974
X-RAY DIFFRACTIONf_dihedral_angle_d12.080812931
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.06310288562
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.11110258475
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.86987274274
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.738901323941
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.757433561619
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.653046381516
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.42-3.460.2850.3858125X-RAY DIFFRACTION3.71
3.46-3.50.3377170.3303426X-RAY DIFFRACTION12.9
3.5-3.540.3363470.3173936X-RAY DIFFRACTION28.17
3.54-3.590.3273830.31381441X-RAY DIFFRACTION43.72
3.59-3.630.3288610.30451767X-RAY DIFFRACTION52.29
3.63-3.680.31311160.30511987X-RAY DIFFRACTION60.12
3.68-3.740.28641190.29192283X-RAY DIFFRACTION69.16
3.74-3.790.30291330.28812487X-RAY DIFFRACTION74.88
3.79-3.850.2941690.28332690X-RAY DIFFRACTION81.99
3.85-3.920.26831420.272913X-RAY DIFFRACTION87.21
3.92-3.980.29411700.25632996X-RAY DIFFRACTION90.66
3.98-4.050.23331600.24153200X-RAY DIFFRACTION95.43
4.06-4.130.23611680.23083241X-RAY DIFFRACTION97.96
4.13-4.220.24071660.21773351X-RAY DIFFRACTION99.63
4.22-4.310.22971660.20393333X-RAY DIFFRACTION100
4.31-4.410.20361680.19813350X-RAY DIFFRACTION100
4.41-4.520.19652000.19223313X-RAY DIFFRACTION100
4.52-4.640.21211580.18183331X-RAY DIFFRACTION100
4.64-4.780.19031930.18253307X-RAY DIFFRACTION100
4.78-4.930.18831710.17773371X-RAY DIFFRACTION100
4.93-5.110.23032020.17453328X-RAY DIFFRACTION99.97
5.11-5.310.20711260.1833401X-RAY DIFFRACTION100
5.31-5.550.23481550.18933383X-RAY DIFFRACTION100
5.56-5.850.22561750.193364X-RAY DIFFRACTION100
5.85-6.210.24051870.19553335X-RAY DIFFRACTION100
6.21-6.690.24661690.18563380X-RAY DIFFRACTION100
6.69-7.370.22922060.17633382X-RAY DIFFRACTION100
7.37-8.430.20811860.1583370X-RAY DIFFRACTION100
8.43-10.620.15031890.12063417X-RAY DIFFRACTION99.89
10.62-76.730.16491680.15573546X-RAY DIFFRACTION99.12
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)
10.9451453405850.188213179513-0.5655733907011.27664765481-0.2588146743451.33611892132-0.001832863481780.384581702195-0.258049773436-0.425072496031-0.0357435938993-0.04090545175620.3294317924460.0133681797776-0.0006488490018231.52392538630.0946888590262-0.1727310409411.45635420075-0.2448861000141.43697692933.727387384951.1157298451-66.9860872601
23.00798250031-1.1559226032-1.12111288112.35144638297-0.1495004990360.7072642210680.1095266326850.2055898761240.2875283844760.07227288111530.003736230478010.0309974172399-0.331024022572-0.008430644605190.03815439792791.202184229520.101752853588-0.09142868245861.476488774760.0220365049271.2290572063430.624928024285.0725335752-61.0780968551
30.1071039408050.263119197987-0.2830485059291.99671686435-0.1581798717171.244253948230.1220146357730.204649612391-0.1441463322980.008483009927960.03272881276410.6198702929520.152231192282-0.4828121338880.000431669079181.257453537480.0729559621436-0.2217542275271.64577962140.005823885170911.540183692666.3358677133969.5668347406-57.6030530137
41.614173301630.8231886883180.06691045934481.89569728005-0.1041614155571.267336414480.2074214064190.01810457942040.270316406541-0.149047689118-0.01755035831860.290980220923-0.218827563091-0.4770298006660.01517143753121.33991504690.0358716527356-0.1272850804731.529638934940.007994784271181.439482780724.3588497911669.1913306725-23.533398124
52.20729106596-1.15083174931-0.555374353661.918908562141.24013606543.10323195489-0.163881239299-0.0553647826944-0.2572142451740.6533329078860.268774904435-0.2213466913820.18168729959-0.3911982115360.04292294185241.42075551627-0.0638708521357-0.1691565127751.399426492510.2386733474631.5200034468913.576015307152.1114045719-22.9426651002
61.81013064546-0.2598546432620.05363536392992.23912163555-0.7553128382321.950293210490.00310965268058-0.00425767292422-0.183639279991-0.101344485894-0.03224658225510.1475516449740.440404847288-0.110821662192-0.02938812646781.39938371525-0.011141939048-0.210348390441.372037962770.02587445670931.7273410815517.873811590241.9452787193-31.44488901
73.35322874205-1.62370359139-0.08586469979992.755136615520.7708736925371.974034573740.2945099531930.1484006872620.1543724954320.439941419467-0.1718136131790.0862470092269-0.0664085461777-0.303391924206-0.09828271091271.29118295730.07198408036650.05075378661461.573673845230.0626623082291.20258004841-4.5610598162373.16772804625.95284661814
80.473551002857-0.760303745914-0.6783535712172.159791976821.623683510712.69431517898-0.162864296355-0.862022574671-0.1904815652290.3251007897970.4830057433520.02214351965880.555141515248-0.2107646506560.09967207686851.33506801939-0.143989661164-0.1860190697031.727282782210.2858423970531.63584338921-15.726428619959.38883158213.91150127834
91.64032996654-0.108238016501-0.8265495607791.14483006435-0.08136035102431.454694199140.1659448396420.321951933577-0.144326190318-0.370756587322-0.009129486081970.405536198544-0.0877505820758-0.4560774149540.01762583695961.15577873036-0.0271791414286-0.1112783720371.598795217620.09847516650671.53982383267-14.320630991161.6613326715-6.80201704783
100.775823393579-1.128403583010.5374641598091.36074116445-0.4031451795941.24815679939-0.002803305280290.0271832397297-0.687518645859-0.235870284530.008454546173230.02010524323160.207980744385-0.09722350664820.0345976007551.25188044979-0.00118288422529-0.04822020507211.398611531550.180849145921.662575016621.952900816551.71937319528.45984567545
111.99851599111-1.362966190121.078410552553.027851924440.6033997488751.29126038250.0213764049092-1.23536136415-0.3850543821350.2387013398430.0449437614681-0.0648357380575-0.2410458104920.3343970910270.07642755034791.47112929260.108285961186-0.1091002579191.468075947010.04427290261781.6868454580513.607926276649.92484496817.861448302
122.56647796975-1.889633429280.6590785103741.5887937436-0.7325351602440.8200462565760.0895036158492-1.09176282138-0.3037602386140.718662957401-0.5804232893632.050603052910.196394055444-0.449468678368-0.2777725277811.675298400610.00337804349437-0.0720335439571.74387665551-0.06440345437531.95603031196-5.9346748223355.819181271518.7180624295
130.8241002225280.07695034143850.1181696271971.59721065250.005097690678541.232228023230.0361452049139-0.417890460067-0.1448081990110.23493689592-0.01518995319810.2635478088530.216613813075-0.3856603104960.02096723448811.167135768680.03822285597390.03537147731281.773569966010.07909999622621.21538754392-21.215971131898.562292732631.070029171
141.329567730630.275706890432-0.3100908187292.63202688257-0.3003847057942.763652831-0.232370601251-0.172469463279-0.265197438615-0.382321736080.1437587394590.156103388626-0.03164069787850.07188177046390.01485105101141.15303862179-0.0876346103928-0.1559498382271.364032982930.02583416035831.15185284421-17.462379081597.1378077397-2.34654025859
151.278354903610.0979624902201-0.7518639877311.05664363340.709970699382.61911063726-0.1538863843870.01297515380760.353316861499-0.1058567776950.01448954555640.258199475806-0.633576275747-0.216883050876-0.0393822259411.287853868720.134052312092-0.2354437453791.39366771642-0.04095599693721.31899459734-18.3849059523122.7789135135.51236255228
161.110087879240.2593708755440.4391234392331.62469720238-0.8666570955461.45044216833-0.08701974746910.05001904714590.046266349267-0.2216973158050.0552946927057-0.1830437092290.202001943958-0.02068979097370.02249553959361.321843186630.045942820861-0.1723948840491.32329755921-0.1006698751711.304507472414.9266592294130.40037199210.5330638996
172.435661151090.2431075456260.8585316613582.88574381395-0.3958647101692.97050835947-0.0948328879005-0.6556829019210.2248205521260.2777723862280.25754410913-0.0377389974842-0.649045785746-0.07995083980790.06197167148211.411950617280.224606435976-0.1615023897581.48047726529-0.2145707871381.267783405999.11186553892127.65714493634.738610203
182.277859208970.238410499092-0.3615084958963.36210335065-2.158573917954.317668080010.04802456900540.406750842492-0.110917119904-0.4566757155230.234402712542-0.355938586917-0.0567617795330.205085984460.08978663433811.257143162050.05065322664930.003725153995381.3399517554-0.06305933720591.3267729037941.8869350453146.07855687-0.656765410603
191.594137606370.143960812566-0.1474153493481.47016073463-0.3788542441861.32642985032-0.122769297171-0.159877323640.1272157080260.11641749158-0.156811562142-0.515900497507-0.3928401993030.347292646398-0.005327936216141.204254897860.0751032693284-0.1084737689221.0451658374-0.1618150641871.2652818328633.0355583057155.2284239528.33357608003
201.48812413823-0.204582567310.1113943780221.888560915790.03103584278160.8300316112380.0146378052025-0.3284639782170.165695261806-0.5324666291130.03057574410380.819100145946-0.498190367541-0.7006790858750.0291501221431.400861406210.180422512085-0.08320265832061.2363304853-0.05976485759011.2987740716523.0118823887159.5121499987.37601894389
211.720024385310.1193565171631.048151502590.473242489855-0.6831037674551.860409554370.0347487364471-0.325738881657-0.06992645904510.279527269235-0.1342105164360.1337277888850.0143856072043-0.0131921626520.04890308910941.212861162370.0229272067757-0.09687556691331.16236704571-0.07986494773591.2853685987844.1691385066146.48493869621.7751736395
221.03355513849-1.235729331420.4003063314351.49311022362-0.7636799038382.40199941379-0.109004521166-0.0464070367735-0.292691568963-0.2592035099360.0532617857682-0.6485930783020.1982644354580.394959070993-0.02990411878521.425277182690.112968173347-0.05501762782461.31335793003-0.02792665140271.328427015155.6420576207138.57190004826.9596411703
233.27249245341-0.1494656219581.036924696992.65307033991-3.131252596613.9090804753-0.3513683310611.437420888251.078955117230.304976934595-0.0261802932531-0.832251167839-2.23357937690.717146113931-0.00440750142751.67874050514-0.0947891358082-0.1667683732121.402084059740.1713407409861.4562403474353.2371933727154.74201193815.5521179064
241.17923700569-0.443886908928-0.1966170881321.261219269060.1449359455592.48530731478-0.0215414944067-0.1630866538560.7148382262060.01623968166230.0339496581659-0.499511630484-0.4054050216990.1489484102640.01658196750091.45231197660.07912150982050.06405936186181.30528801583-0.04294568450581.7390377462869.7822406975159.442611771-28.0778292703
251.151658403120.251446964966-1.227680673931.869607710530.6089845006061.152416285750.1398458776690.1539764248350.652510340925-0.0935993332942-0.129755979541-0.0203318486377-0.390314115572-0.2806159449740.0988080331081.452471566970.378012878972-0.01108394281351.39271323216-0.04315863725791.521858731140.0930269963159.479261662-29.8283972532
261.75983298420.7802540776810.4845140014072.168129947091.330255319361.908300808330.238930596445-0.107230040481-0.09910853965670.189386986214-0.1436539514390.3721294543710.213430574091-0.346806684506-0.0933509727981.169147033490.254034819760.04738364105941.50571301231-0.04379666799261.419311875730.9186749637140.22302144-28.2546018976
272.130377108910.566480327288-0.7653702165521.815767735660.06586735440231.470017439060.1213189738050.8664908824530.0997974447398-0.775971257089-0.05548114010580.0999497568558-0.311972345224-0.35745542354-0.05985585983481.505437423030.386820867053-0.02523890736691.559007928290.08463519509471.2911050155246.1010437224145.08157032-54.3112661226
282.03859282414-0.568444882999-0.5783403251172.572388420871.872738315781.355945918810.1883801141730.124776971364-0.0372078323752-0.06187606298990.3121711153940.01426354546280.451202491103-0.377450753967-0.05047221030591.233876130730.140848081995-0.02043498461721.492368388860.001306859440331.3482661807449.8788529901110.513045138-53.2293407675
293.184618490360.5294516620551.437949054312.850044456610.6444228985122.282293314430.0436485159377-0.0887227172413-0.0552216396855-0.080052568189-0.1145643327070.2479971060020.143855611881-0.1209181481070.01611427483751.047614572220.08917104643740.05327297162041.263443913330.07478659923181.1016344303863.8816140741113.671276253-47.9118789001
303.14976387268-0.285611960749-0.2597652836221.940411910710.5719262244391.86927526217-0.1133534943170.04673293715520.339711270102-0.100663188956-0.0226165297281-0.429946168981-0.3317206737460.0220310612888-0.004448774402031.165255001140.155004172370.03308644750581.206341144410.06036579604521.131288065478.2842239029127.987709888-44.232044956
313.385301079581.78807835581.623302284862.452313599070.6899382239483.432819491510.339755580401-0.639652518251-0.5313528463830.139546560644-0.289157510392-0.06409264678660.4840418876330.0842697336083-0.02464063736481.259922335920.107257234261-0.169452658921.34129223176-0.1096955631091.2768368529156.043066465581.3541091465-57.815756606
322.02754188661.829648809420.5721848481513.932245783390.2953159531910.413566469090.1477077011020.0840508359565-0.754143246678-0.406159743485-0.143604216766-1.300703170840.7884064910210.08238175445720.03050561787721.422316761560.3990425839980.04947626413211.53158258050.01300707752321.2553738308665.605211095184.9686283055-72.0919737981
331.571222098030.1188420131750.09956584683942.133438401480.4624894624221.65292297722-0.1555435448480.4246955935410.329375638548-0.266702755664-0.04512529916340.197294877822-0.235825669428-0.309595291259-0.004569580821541.263589619360.103194768428-0.07963440042371.447721170050.07877089904930.91043117241561.397224645495.5320918946-70.7337164565
341.82310292543-0.3768072302120.59199129671.24370216854-0.6117739430330.782270162676-0.1453157487240.02740360497320.7404757172840.0907661188183-0.187922957741-0.488461781239-0.1158251956010.527556859630.0008110977983241.043261161210.1314365867750.08313155125231.424272104580.09359494492361.2159259767578.093030075385.1651231084-56.6323927027
352.350956952220.7534612830441.405282937921.60868655093-0.7191647460131.945706730360.2079929617510.185809751119-0.00654385448873-0.2115936541290.0434833034672-0.552454851010.7388726581940.3049162597140.04710618615181.365490568560.08347860889450.0807115217521.579443093560.1953913337391.2216082525685.143212148477.6241792779-45.8848731067
363.722273934570.5371258531312.45654930211.983928942781.097990675922.112256102260.2938716212642.13114864915-1.66179392246-0.908485180773-0.2673081393580.4692863091121.801344006170.3423350761150.1576455441091.647419880010.2636116406380.04073453898421.73753210328-0.06401299969181.4402088660975.29386640973.1705724415-62.9245812495
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 716 )AA1 - 7161 - 402
22chain 'A' and (resid 717 through 819 )AA717 - 819403 - 505
33chain 'A' and (resid 820 through 1140 )AA820 - 1140506 - 826
44chain 'B' and (resid 715 through 832 )BC715 - 8321 - 118
55chain 'B' and (resid 833 through 901 )BC833 - 901119 - 187
66chain 'B' and (resid 902 through 1040 )BC902 - 1040188 - 326
77chain 'C' and (resid 20 through 42 )CE20 - 421 - 23
88chain 'C' and (resid 43 through 64 )CE43 - 6424 - 45
99chain 'C' and (resid 65 through 150 )CE65 - 15046 - 131
1010chain 'C' and (resid 151 through 218 )CE151 - 218132 - 199
1111chain 'C' and (resid 219 through 243 )CE219 - 243200 - 224
1212chain 'C' and (resid 244 through 267 )CE244 - 267225 - 248
1313chain 'D' and (resid 1 through 385 )DF1 - 3851 - 385
1414chain 'D' and (resid 386 through 819 )DF386 - 819386 - 506
1515chain 'D' and (resid 820 through 1140 )DF820 - 1140507 - 827
1616chain 'E' and (resid 715 through 880 )EH715 - 8801 - 166
1717chain 'E' and (resid 881 through 1039 )EH881 - 1039167 - 325
1818chain 'F' and (resid 20 through 42 )FJ20 - 421 - 23
1919chain 'F' and (resid 43 through 106 )FJ43 - 10624 - 87
2020chain 'F' and (resid 107 through 150 )FJ107 - 15088 - 131
2121chain 'F' and (resid 151 through 217 )FJ151 - 217132 - 198
2222chain 'F' and (resid 218 through 243 )FJ218 - 243199 - 224
2323chain 'F' and (resid 244 through 267 )FJ244 - 267225 - 248
2424chain 'G' and (resid 1 through 307 )GK1 - 3071 - 307
2525chain 'G' and (resid 308 through 766 )GK308 - 766308 - 452
2626chain 'G' and (resid 767 through 856 )GK767 - 856453 - 542
2727chain 'G' and (resid 857 through 1140 )GK857 - 1140543 - 826
2828chain 'H' and (resid 715 through 768 )HL715 - 7681 - 54
2929chain 'H' and (resid 769 through 896 )HL769 - 89655 - 182
3030chain 'H' and (resid 897 through 1044 )HL897 - 1044183 - 330
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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