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- PDB-8bum: Structure of DDB1 bound to DS15-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bum
TitleStructure of DDB1 bound to DS15-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 / regulation of mitotic cell cycle phase transition / WD40-repeat domain binding / Cul4A-RING E3 ubiquitin ligase complex / Cul4B-RING E3 ubiquitin ligase complex / regulation of cyclin-dependent protein serine/threonine kinase activity / ubiquitin ligase complex scaffold activity / negative regulation of reproductive process / negative regulation of developmental process / viral release from host cell / cullin family protein binding / HIV elongation arrest and recovery / Pausing and recovery of HIV elongation / RNA polymerase II transcribes snRNA genes / regulation of signal transduction / ectopic germ cell programmed cell death / cyclin-dependent kinase / cyclin-dependent protein serine/threonine kinase activity / Formation of HIV elongation complex in the absence of HIV Tat / proteasomal protein catabolic process / positive regulation of viral genome replication / 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 / RNA splicing / nucleotide-excision repair / TP53 Regulates Transcription of DNA Repair Genes / positive regulation of transcription elongation by RNA polymerase II / Recognition of DNA damage by PCNA-containing replication complex / SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription / DNA Damage Recognition in GG-NER / regulation of circadian rhythm / Transcription-Coupled Nucleotide Excision Repair (TC-NER) / Formation of TC-NER Pre-Incision Complex / Dual Incision in GG-NER / Wnt signaling pathway / Formation of Incision Complex in GG-NER / mRNA processing / 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 / Neddylation / site of double-strand break / protein-macromolecule adaptor activity / 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 kinase activity / nuclear speck / protein ubiquitination / cell division / protein serine kinase activity / DNA repair / DNA damage response / protein-containing complex binding / regulation of transcription by RNA polymerase II / negative regulation of apoptotic process / nucleolus / 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 / 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 / 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. / Protein kinase domain / WD40/YVTN repeat-like-containing domain superfamily / 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-T6X / 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: 3.36 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 20, 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
Revision 1.2Nov 6, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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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)501,68651
Polymers496,5589
Non-polymers5,12842
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)167,03715
Polymers165,5193
Non-polymers1,51712
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)167,42119
Polymers165,5193
Non-polymers1,90216
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)167,22917
Polymers165,5193
Non-polymers1,70914
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.635, 249.635, 218.865
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_2chain "H"
d_1ens_3chain "C"
d_2ens_3chain "F"
d_3ens_3chain "I"

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1METMETGLYGLYAA1 - 3935 - 397
d_12ens_1LYSLYSHISHISAA709 - 1140409 - 840
d_21ens_1METMETGLYGLYDD1 - 3935 - 397
d_22ens_1LYSLYSHISHISDD709 - 1140409 - 840
d_31ens_1METMETGLYGLYGG1 - 3935 - 397
d_32ens_1LYSLYSHISHISGG709 - 1140409 - 840
d_11ens_2THRTHRASPASPBB715 - 10327 - 324
d_12ens_2T6XT6XT6XT6XBQ1101
d_21ens_2THRTHRASPASPEE715 - 10327 - 324
d_22ens_2T6XT6XT6XT6XEDA1101
d_31ens_2THRTHRASPASPHH715 - 10327 - 324
d_32ens_2T6XT6XT6XT6XHSA1101
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(-0.482536536299, -0.511229163282, 0.71119844892), (0.506561866448, 0.499519660651, 0.702762537479), (-0.714530311882, 0.699374614375, 0.0179327122713)-127.82274821, 79.672957017, -107.954181
2given(-0.512528139254, 0.499822201051, -0.698206755775), (-0.551534875689, 0.431588606619, 0.713821094908), (0.65812171167, 0.750938773785, 0.0544680700496)-179.305297156, -28.7672016883, 33.8858755183
3given(-0.512983962205, -0.514397238804, 0.687199341699), (0.495990940538, 0.475771518849, 0.726384504761), (-0.700600058111, 0.713468249163, 0.0110732114411)-129.454364734, 79.2403986481, -107.258665068
4given(-0.51053959482, 0.503579481046, -0.696962716643), (-0.541293128853, 0.441567183172, 0.715555847857), (0.668095106087, 0.742580722222, 0.0471465821395)-179.376029356, -28.3337796492, 34.2601380677
5given(-0.541252190765, -0.511840481724, 0.66713221123), (0.485973382692, 0.457052632067, 0.74493809329), (-0.686204005604, 0.727407872372, 0.0013601119013)-131.45053186, 79.4968795093, -107.154381937
6given(-0.493937595429, 0.518149850837, -0.698245217598), (-0.522573634073, 0.46492437933, 0.714676233323), (0.694940608105, 0.717890001032, 0.0411278205636)-179.246688145, -28.1592165873, 36.3589932813

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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, DDB1 / 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.: 39 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-T6X / (2R)-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol


Mass: 460.614 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C27H36N6O / Feature type: SUBJECT OF INVESTIGATION
Has ligand of interestY
Has protein modificationY

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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: 1.50 M amonium sulphate, 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: Sep 21, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.359→216.19 Å / Num. obs: 95396 / % possible obs: 96.1 % / Redundancy: 21 % / Biso Wilson estimate: 137.09 Å2 / CC1/2: 0.998 / Net I/σ(I): 8.1
Reflection shellResolution: 3.359→3.548 Å / Num. unique obs: 4768 / CC1/2: 0.37

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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: 3.36→60.19 Å / SU ML: 0.3487 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.5562
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2124 4731 4.96 %
Rwork0.1788 90590 -
obs0.1804 95321 85.08 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 145.59 Å2
Refinement stepCycle: LAST / Resolution: 3.36→60.19 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33605 0 297 0 33902
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.006834572
X-RAY DIFFRACTIONf_angle_d0.894846762
X-RAY DIFFRACTIONf_chiral_restr0.0545161
X-RAY DIFFRACTIONf_plane_restr0.00575963
X-RAY DIFFRACTIONf_dihedral_angle_d12.058912944
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AAX-RAY DIFFRACTIONTorsion NCS1.14017665606
ens_1d_3AAX-RAY DIFFRACTIONTorsion NCS1.15456811406
ens_2d_2BBX-RAY DIFFRACTIONTorsion NCS1.03388346518
ens_2d_3BBX-RAY DIFFRACTIONTorsion NCS0.952247755062
ens_3d_2CCX-RAY DIFFRACTIONTorsion NCS0.665386017202
ens_3d_3CCX-RAY DIFFRACTIONTorsion NCS0.583632981361
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.36-3.40.3381100.3336168X-RAY DIFFRACTION4.87
3.4-3.440.3334390.3332585X-RAY DIFFRACTION16.77
3.44-3.480.3307690.3251124X-RAY DIFFRACTION32.17
3.48-3.520.2748740.31291608X-RAY DIFFRACTION45.71
3.52-3.570.32061090.29912011X-RAY DIFFRACTION56.79
3.57-3.620.31281120.29852344X-RAY DIFFRACTION66.58
3.62-3.670.30331310.29722601X-RAY DIFFRACTION73.96
3.67-3.720.29841370.27942862X-RAY DIFFRACTION80.47
3.73-3.780.29611640.26612997X-RAY DIFFRACTION85.52
3.78-3.850.32061800.27053230X-RAY DIFFRACTION91.42
3.85-3.910.28661780.25873380X-RAY DIFFRACTION96.24
3.91-3.980.27921870.24383485X-RAY DIFFRACTION99.49
3.98-4.060.23841820.22783527X-RAY DIFFRACTION100
4.06-4.140.22781770.21083540X-RAY DIFFRACTION100
4.14-4.230.21691880.19413528X-RAY DIFFRACTION100
4.23-4.330.19161540.17893551X-RAY DIFFRACTION100
4.33-4.440.21321900.17513530X-RAY DIFFRACTION100
4.44-4.560.19042010.1653523X-RAY DIFFRACTION100
4.56-4.690.19631780.16053552X-RAY DIFFRACTION100
4.69-4.840.20152030.16243526X-RAY DIFFRACTION100
4.84-5.020.21971910.16223535X-RAY DIFFRACTION99.97
5.02-5.220.19961870.16843562X-RAY DIFFRACTION100
5.22-5.460.21261400.17833614X-RAY DIFFRACTION100
5.46-5.740.2261790.18063560X-RAY DIFFRACTION100
5.74-6.10.2151940.183562X-RAY DIFFRACTION100
6.1-6.570.25891940.18573556X-RAY DIFFRACTION100
6.57-7.230.22832180.17613562X-RAY DIFFRACTION100
7.23-8.280.21131810.16113619X-RAY DIFFRACTION100
8.28-10.420.15452030.12313622X-RAY DIFFRACTION99.95
10.42-60.190.16511810.15033726X-RAY DIFFRACTION98.94
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)
11.389226195220.981037084924-0.3775346825551.04196578699-0.1653488754021.37693425581-0.0896403013841-0.240406579109-0.1591205052240.2534569958590.0729440743567-0.1751442960430.2373764572080.291960165333-0.01791351327091.478445430640.20280320221-0.2964382990811.39943183439-0.03092172932521.4933014812-57.5329443268-7.623671622927.8201569129
21.063057684990.198451828366-0.21020833262.64326874772-0.121649073871-0.02512370960650.0187022461408-0.5088721542520.1647666654010.654829407750.031577108829-0.297734248397-0.0544831062450.294542888979-0.005539498454181.54302007598-0.0152593258309-0.1216094009361.46231191298-0.1571627051551.28646856404-73.381329425510.122588129939.5362900302
32.336325739410.127542060405-0.1813390478233.65846958955-0.4311003490520.5508292549160.158854921150.1032882850780.05555701295710.209739500978-0.0129151487084-0.0216489074483-0.138732998662-0.1087085299860.01257006072881.30225294482-0.0342865262734-0.03106607267891.15517891305-0.07162237299051.14579372064-89.169625508216.172956130124.3435426158
41.93066610721-0.300581871668-0.2407408674360.563732251355-0.1114892947951.416943893610.193806817734-0.07095257685180.2111245509940.1793164231780.0202328267934-0.340354037299-0.2540943156040.3547252508350.02474451543021.46338678946-0.117773463691-0.1252118222651.19509220708-0.2086001659461.38953489372-63.433268134329.450889965721.226067574
53.01211786241-0.293535160336-0.4828690691691.88223038957-0.4021574637971.433491770530.0838687193749-0.02506796578430.3829082638580.1927301546950.1905240452510.321816911478-0.456392668103-0.00528116897912-0.02053590252911.39987681729-0.106736056329-0.03387372880141.31052653498-0.1765044351761.37721428117-61.8270290830.9113427151-12.8885399666
60.914631489530.05196240041230.8938265121742.90553725637-1.066708872063.204337505510.116000691880.0319186165071-0.0626459996977-0.55098907504-0.3225861956610.133146140886-0.106283109840.542464120025-0.004262308363731.41072076568-0.0631461303380.03728950359851.39964826235-0.3244705622721.46805259976-51.760755566314.3095570086-13.4970923682
72.007351334180.01102215963-0.3094242702052.09636803830.3235247574342.66246337213-0.187524783385-0.01453604536590.2909771650410.1596649450290.118055312482-0.0689000903810.1057082691960.29701391015-0.03962541099871.322707071380.0554103487614-0.1324893148061.41112210329-0.2871600325021.652391877-45.16560747465.53093556834-4.96406256061
82.03102626294-0.2500031208240.8302389063554.15624157279-0.4983427117381.805328676520.2130931582670.433608772528-0.08527033077170.3047026123130.1454878540480.8053284323680.1148255680530.352846767749-0.09615456779821.43281191891-0.03553535073510.2091340925591.3427983597-0.0588865870181.1935866432-60.973478375140.5767088455-42.4858233492
90.821249909224-0.7783806985981.225736248591.75002435948-1.076413939252.63040142348-0.0751908612970.1429175515230.801672788616-1.192720856850.0950270178095-0.6753618947270.0193262299860.5306323718060.04377575846341.55934580191-0.2556570625650.1752655923561.62446207676-0.3260655297191.60940922418-43.791368887943.66991459-41.0908122325
101.704479210571.02906299643-0.736405636421.73372286554-1.071659684241.83961901788-0.0377723633275-0.1845704427950.3342945473830.4970057020690.138504394066-0.408452242107-0.4887991142710.285727248556-0.0048280094581.39499593695-0.152055103958-0.01641700748891.24934821583-0.1949770996341.5234690642-45.857329417643.3074009951-29.7716361318
110.357239417728-1.01748977696-0.270746015241.974353547670.3971660094150.9364420948510.0123346274986-0.21088426312-0.1123694481340.1033515568130.109570726388-0.5352985018180.07516947249120.135036801731-0.01410808553311.41276674212-0.01303958826740.1341565362931.27114332732-0.1879171629661.53426634781-45.613382462424.1890880161-44.9965870077
121.63878361849-0.918627209730.7649806243283.256714921450.7750565156530.773034808462-0.6578273034540.180629169651-0.152020524563-0.6953552005590.268587586861-0.2106659239430.305594355907-0.5466698036470.0109888863771.440504928410.0560554087133-0.02944539986951.37201669302-0.2834303140321.54573109122-49.9889495913.1642457716-54.3113083355
130.282708215272-0.6027867260320.1299988624343.45495353827-1.012467914290.965224606744-0.3646805734790.9533654740591.472076110560.0134957677084-0.383556668335-1.66034950151-0.6583813808050.2898623343280.1256714202271.75358377321-0.0375985020308-0.092263836851.6557663202-0.09881263006961.88443222337-45.282890246333.079139582-55.3030643493
142.09856803671-0.9914450503150.1507996185270.928625666030.1755557323721.00762640988-0.1163415323730.4121284998730.0199675398889-0.4081810289150.086084528186-0.0308918704856-0.1784714462120.248854370309-0.02062540983551.61379501076-0.2715828459280.1138679784651.268969070470.01554073391271.14204442772-76.416998842766.2686895388-71.688449681
151.739117878520.117143489884-0.6666559700780.223321590778-0.008935423542691.68197312954-0.140753360715-0.105708354170.233417148955-0.1880375798680.159198744895-0.323052528548-0.2260267153210.282890386801-0.0683660111921.39396503024-0.159321806445-0.04981328262811.16012416447-0.1395487266751.31005424797-70.648987842271.8338877724-43.7342890402
161.879854011250.131677613624-1.153210130791.06045383284-0.618495417012.23705913676-0.0762384179575-0.275272495606-0.124601630333-0.01848348000560.0927979514345-0.08113351939580.3545332311960.3230184696970.01044857050671.20172427593-0.121680955751-0.1040144401271.1612973077-0.1118748172321.08901377381-80.813432023458.6583581529-29.2332147836
171.15243930230.1881226901370.2150206231541.28417436103-0.7378720824543.0752228952-0.118451606205-0.03614201588510.410405261852-0.07710066305470.01983288603530.124804062524-0.639103071876-0.490192461904-0.06808162746851.402382221970.0496656009036-0.1230502768411.11852460054-0.1752121518651.34732180304-98.553934332879.314132016-43.6332651804
182.07273325446-0.157313549768-0.5899420406021.546760577341.676449899682.570072625230.110811760804-0.25898732606-0.0687055659125-0.0227697731760.05846557492240.01779103139520.0986311561390.13203988447-0.01040333660041.321395297060.0129589954833-0.1513847274211.19529531702-0.05192093701081.26934620728-120.3346726152.1672915303-46.8995895252
192.98535148295-0.474113763795-0.4728828338963.074664560890.6775986263413.977679634630.05397590401080.243978753496-0.027445023085-0.6812412503440.2826728110610.451308039881-0.481757562002-0.3797802697690.008430332656131.546269341510.0288372530506-0.1574237148691.20045318082-0.03427145990281.20053615801-115.0761148155.8464232681-71.0708055423
203.27832507711-0.311544660469-2.053997353492.410662463370.5906975893154.02996568686-0.175101350057-0.569644504864-0.876154202243-0.1018763555760.1656724946310.4553565158010.367880761889-0.04657970197430.05210371693261.26129052121-0.0292691494625-0.003508905970491.381435752590.09750623309891.30355535492-147.58379230536.7525184742-35.8192222859
210.6105748964180.869755502086-1.128731694161.79479667737-1.523137722591.82768036246-0.2358453644920.727924670278-0.728303077848-0.8263344619450.06163452806870.3697132480490.467214062893-1.16540850645-0.08018638856271.29650289990.0607074356949-0.1413487449681.35128085378-0.05283999977991.40191982362-157.42667209847.5793113849-45.4444674348
221.992498823660.1536099960980.478891792751.899276958510.03393791212211.11825673617-0.2163492731410.132188849687-0.3406260825790.0341078578479-0.184688374477-0.1024910663660.30611381086-0.362155925442-0.02618670822871.109108743160.0490408374025-0.2049843577111.05085894740.05499853813041.10090006601-147.81383276349.7165248518-44.5492566524
232.17889011294-0.0129555450389-0.7028691812541.909294398040.5131271782832.342536860660.0438066471452-0.03946252771160.616676310840.0238651668174-0.2128073287160.0750783935857-0.683481594995-0.68868718039-0.1254439615351.440128187120.195700655916-0.03993274132791.271227868920.03944436103581.20634569887-153.3567463561.0077623693-46.5734602874
242.32177717861-1.6459494458-0.08259515939673.5688629422-0.2987408162411.17728148249-0.286569692367-0.5581699854440.5953866881870.423909966979-0.204163096183-0.00341911588825-1.137356749410.7270614963090.008587960030361.249821143180.0793269112653-0.1201283195071.16945118038-0.1400479492291.22967699232-142.69599777257.6954943765-39.0052498213
250.6639799305440.3202945108340.3525144108951.68763101881.351186797471.87186383054-0.09274005029390.349325642429-0.0520230867169-0.142300557175-0.0291997139343-0.1323226855770.2970586753520.238803312323-0.0340129951431.216712161840.0180096474916-0.1125170751791.16630680403-0.05135260703411.24350164399-149.08484829634.8715214657-58.3256111244
263.16434247214-2.014647221380.6998242411742.271084443020.4313149395550.908002028475-0.0902658682483-0.54640228094-1.07768082015-0.251825906257-0.01267578693070.3627417212150.1366736419120.618838766812-0.07617256708821.436885065320.1046498285870.02166696717141.22773998252-0.1563443281231.23721195879-149.9263695519.59456089-66.9572737789
273.006749076351.09758923593-1.148719633984.18697870293-1.688633568645.117248835020.5197100379930.239502897024-0.575717415674-0.2625711668570.397499076332-1.024446062730.9876441797051.099179336090.02341074638651.459487282140.050338055432-0.2129080120171.198362661930.07375650481561.69634837617-143.7884325622.6160822112-58.0478647312
282.3135339706-0.0278287804765-2.273191682492.563674136192.275960341374.298872279930.603738343905-0.671590316859-0.9022719297360.214510638529-0.6814183411881.568760027290.26846205472-1.49546778125-0.07824634243331.297246655050.04926760628920.03948800650751.514350736-0.1100963133161.36937856106-160.70759489131.4475141293-51.9787846903
291.09012108721-0.0935784229060.5018591416561.398261889390.05007341403542.59038912482-0.0164775617856-0.0906443967774-0.162035363694-0.05675595435890.1006941450320.694625309513-0.139438131507-0.477664959397-0.01398544306081.330002750230.085407737682-0.02431635455791.32858445450.09117067560571.59347766755-172.73235917619.0774076393-6.90101418718
301.63577776240.8024743747910.1805599036631.259356327640.226540299362.35947292778-0.1138668082130.1721931435870.4509307433270.03937370564310.06257271073280.145067606124-0.509902193077-0.2243038970780.01711059627251.619050328280.176354367766-0.05698249962131.066319744770.04644439280711.37489378842-155.31645169642.9883302797-9.82342219553
312.226095083470.290540252105-0.3879776811681.39978406464-0.5404683371971.24930795725-0.0926689437541-0.5669490383460.1650735110680.6335791716180.0547184169431-0.0269170099256-0.40332153527-0.0522133989552-0.05008528227451.702240099810.140887310791-0.006672470936441.12818183757-0.08449439250521.19199953693-146.91932454634.147461644315.40643752
321.542922391941.012272380650.3273658290242.05644431612-0.3306033270650.595744034030.001565685404980.1591255624730.1361309080080.306366030912-0.141536750873-0.151671130925-0.2690880652730.0449699926483-0.01120150403941.41344214297-0.03231273451740.01205671896381.19227249479-0.1152523865021.35258334208-121.6119196388.2485241723115.4989342108
330.955185604208-0.1826899715840.6337205702882.0393464517-0.4450056852942.05494678188-0.489487328833-0.4248876783930.5806840775830.0523554323986-0.0238153529707-0.280954875049-0.337989225834-0.1743477493150.1985456268371.406451394810.07712072552110.08733154008571.131697788430.01309736278491.5213012418-126.62193221412.200463283714.6774622286
343.534814446450.984302622798-0.0746506668391.787128930560.6541529556622.338709563850.0325803945202-0.289556445338-0.1296256139310.2187676289110.151414045961-0.00508009806081-0.224315606609-0.0249591645885-0.01807878089671.357247505280.002911368553960.06348697404250.98414404504-0.0272502745431.0777456983-137.288978021-3.8844558840910.4469713031
351.557602451510.408171330776-0.04876646637513.29722101464-0.6114965895362.28516912908-0.0668438414756-0.0413188030634-0.2187949263360.106252002618-0.1336876872720.465064297859-0.268228499267-0.163564856256-0.05842561829941.28983416895-0.02377764056650.03448484016161.103291612020.02520041801161.20724771342-150.199302855-5.243880086557.57434878775
364.035089463161.062058520971.384738043521.955214791811.200126669223.58473782633-0.3727230888330.112160496329-0.1952057593150.1332839732690.0911527113049-0.2248219074950.1993871561670.100123366533-0.01313017089781.33409739204-0.0205691310824-0.08747792541011.1927150209-0.02114010681631.34691071299-98.475828081-7.8137601554421.3182000351
374.403165788710.1657649872520.394057106920.7723931212150.2655557574480.406928635313-0.183287870101-1.01629958955-1.649449201750.5017417514010.2746681946520.1985192688710.3794990174220.7921541308540.02447555559181.814100889230.1188799930770.001179504587961.065558812910.1332172257531.32917538801-106.309353123-14.338299821835.6195769404
382.22076893704-0.3552225695470.5035255145481.51962994838-0.8648546099642.041549873910.147319123259-0.5266693820840.1806788135690.381657343714-0.2778298501740.177898987595-0.445269940281-0.11356295334-0.01925614696071.46371331836-0.002904062710450.03165267217111.19142020603-0.09069397405060.984568879062-113.374307649-5.4004557288834.3390251592
390.4410734280980.4039840589330.1080124676273.321434165440.9060626833440.755816565768-0.194301796999-0.0215757551050.129412726319-0.189785913001-0.1050124210690.8349330174380.271793780208-0.623220094613-0.03047289463181.37388387896-0.02144581569870.1328274174151.0609546077-0.06621308631871.22723536738-115.905229261-25.234492936820.8190079485
400.8929574109480.9980426544220.8373755874851.709351119820.7540068658971.63911987103-0.1401464751530.374793787013-0.352170596358-0.1782235597170.0583984770681-0.09016471475160.4889220042650.337128150697-0.05403720781571.48150700211-0.01336194634880.1496659990691.05320710485-0.003072852469911.24895582402-108.322771107-31.111133233414.972787599
416.8117447347-0.0852161964064-0.06565124921260.9980420682511.386970437631.976879815460.132723222431.416777923810.376313368365-1.396210908120.0119166079916-0.314688617030.1365942458-0.876165926115-0.02503221868711.60717843756-0.02003521258810.1989837975421.33781726849-0.1161713285751.28384438967-108.713614795-28.03046377727.78118327575
423.431778933550.8715293948072.663643804532.216702149591.229140284222.27616311890.276765079907-1.43639031302-0.3791207090721.18126812457-0.752929015696-1.748805441630.6518005017281.88447547455-0.006736055019621.799129313390.121253924885-0.08569919843451.505830114580.1754161716681.40107108856-100.938997275-28.589732052626.3298326181
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 1 through 307 )AA1 - 3071 - 307
22chain 'A' and (resid 308 through 719 )AA308 - 719308 - 405
33chain 'A' and (resid 720 through 819 )AA720 - 819406 - 505
44chain 'A' and (resid 820 through 1140 )AA820 - 1140506 - 826
55chain 'B' and (resid 715 through 832 )BB715 - 8321 - 118
66chain 'B' and (resid 833 through 901 )BB833 - 901119 - 187
77chain 'B' and (resid 902 through 1040 )BB902 - 1040188 - 326
88chain 'C' and (resid 20 through 42 )CD20 - 421 - 23
99chain 'C' and (resid 43 through 63 )CD43 - 6324 - 44
1010chain 'C' and (resid 64 through 150 )CD64 - 15045 - 131
1111chain 'C' and (resid 151 through 218 )CD151 - 218132 - 199
1212chain 'C' and (resid 219 through 243 )CD219 - 243200 - 224
1313chain 'C' and (resid 244 through 267 )CD244 - 267225 - 248
1414chain 'D' and (resid 1 through 307 )DE1 - 3071 - 307
1515chain 'D' and (resid 308 through 761 )DE308 - 761308 - 448
1616chain 'D' and (resid 762 through 856 )DE762 - 856449 - 543
1717chain 'D' and (resid 857 through 1140 )DE857 - 1140544 - 827
1818chain 'E' and (resid 715 through 880 )EF715 - 8801 - 166
1919chain 'E' and (resid 881 through 1039 )EF881 - 1039167 - 325
2020chain 'F' and (resid 20 through 42 )FH20 - 421 - 23
2121chain 'F' and (resid 43 through 63 )FH43 - 6324 - 44
2222chain 'F' and (resid 64 through 106 )FH64 - 10645 - 87
2323chain 'F' and (resid 107 through 135 )FH107 - 13588 - 116
2424chain 'F' and (resid 136 through 150 )FH136 - 150117 - 131
2525chain 'F' and (resid 151 through 218 )FH151 - 218132 - 199
2626chain 'F' and (resid 219 through 233 )FH219 - 233200 - 214
2727chain 'F' and (resid 234 through 243 )FH234 - 243215 - 224
2828chain 'F' and (resid 244 through 267 )FH244 - 267225 - 248
2929chain 'G' and (resid 1 through 289 )GI1 - 2891 - 289
3030chain 'G' and (resid 290 through 819 )GI290 - 819290 - 505
3131chain 'G' and (resid 820 through 1140 )GI820 - 1140506 - 826
3232chain 'H' and (resid 715 through 794 )HJ715 - 7941 - 80
3333chain 'H' and (resid 795 through 832 )HJ795 - 83281 - 118
3434chain 'H' and (resid 833 through 907 )HJ833 - 907119 - 193
3535chain 'H' and (resid 908 through 1039 )HJ908 - 1039194 - 325
3636chain 'I' and (resid 20 through 42 )IL20 - 421 - 23
3737chain 'I' and (resid 43 through 63 )IL43 - 6324 - 44
3838chain 'I' and (resid 64 through 150 )IL64 - 15045 - 131
3939chain 'I' and (resid 151 through 194 )IL151 - 194132 - 175
4040chain 'I' and (resid 195 through 233 )IL195 - 233176 - 214
4141chain 'I' and (resid 234 through 243 )IL234 - 243215 - 224
4242chain 'I' and (resid 244 through 267 )IL244 - 267225 - 248

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