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- PDB-8bun: Structure of DDB1 bound to DS16-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bun
TitleStructure of DDB1 bound to DS16-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-RNF / 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: 3.08 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)501,11546
Polymers496,5589
Non-polymers4,55837
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)166,91014
Polymers165,5193
Non-polymers1,39111
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)167,10316
Polymers165,5193
Non-polymers1,58313
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)167,10316
Polymers165,5193
Non-polymers1,58313
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.675, 249.675, 218.540
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_2RNFRNFRNFRNFBP1101
d_21ens_2THRTHRASPASPEE715 - 10327 - 324
d_22ens_2RNFRNFRNFRNFECA1101
d_31ens_2THRTHRASPASPHH715 - 10327 - 324
d_32ens_2RNFRNFRNFRNFHNA1101
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(-0.477821531644, -0.512034269608, 0.713797934043), (0.508920519611, 0.500956636181, 0.700030251765), (-0.716021290617, 0.697755942586, 0.02121687936)-127.644469087, 79.9756575531, -108.067342106
2given(-0.513539240821, 0.501574741254, -0.696204156173), (-0.5487061942, 0.43183226758, 0.715850826027), (0.6596961123, 0.749629022659, 0.053454352525)-179.411444969, -28.8071488695, 34.2219027618
3given(-0.510027482863, -0.520443770934, 0.684843228791), (0.498085141967, 0.470418836847, 0.728434835308), (-0.701272527678, 0.712632022319, 0.0192987742834)-129.427285217, 79.563163221, -107.232937035
4given(-0.510500403586, 0.506008350786, -0.695230096352), (-0.540219809577, 0.440303874955, 0.717143678101), (0.668993195241, 0.741679207363, 0.0485804290413)-179.463928899, -28.4772679122, 34.4752614333
5given(-0.548306490787, -0.512760594868, 0.660633457003), (0.483844069656, 0.449815085701, 0.750707203199), (-0.682095967163, 0.731261212581, 0.00145964183616)-132.273859627, 79.8966933605, -107.095989609
6given(-0.490250835529, 0.519956607725, -0.699499281162), (-0.525484998149, 0.463961040452, 0.713165948193), (0.695355761451, 0.717206580439, 0.0457721093137)-179.188144193, -28.601793916, 36.7185837668

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Components

#1: Protein DNA damage-binding protein 1 / DDB p127 subunit / DNA damage-binding protein a / DDBa / Damage-specific DNA-binding protein 1 / ...DDB p127 subunit / DNA damage-binding protein a / DDBa / Damage-specific DNA-binding protein 1 / HBV X-associated protein 1 / XAP-1 / UV-damaged DNA-binding factor / UV-damaged DNA-binding protein 1 / UV-DDB 1 / XPE-binding factor / XPE-BF / Xeroderma pigmentosum group E-complementing protein / XPCe


Mass: 93675.438 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: DDB1, XAP1 / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q16531
#2: Protein Cyclin-dependent kinase 12 / Cdc2-related kinase / arginine/serine-rich / CrkRS / Cell division cycle 2-related protein kinase 7 ...Cdc2-related kinase / arginine/serine-rich / CrkRS / Cell division cycle 2-related protein kinase 7 / CDC2-related protein kinase 7 / Cell division protein kinase 12 / hCDK12


Mass: 40143.328 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: CDK12, CRK7, CRKRS, KIAA0904 / Production host: Trichoplusia ni (cabbage looper)
References: UniProt: Q9NYV4, cyclin-dependent kinase, [RNA-polymerase]-subunit kinase
#3: Protein Cyclin-K


Mass: 31700.471 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: CCNK, CPR4 / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: O75909
#4: Chemical...
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 34 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-RNF / (2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol


Mass: 430.545 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C25H30N6O / Feature type: SUBJECT OF INVESTIGATION
Has ligand of interestY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.93 Å3/Da / Density % sol: 68.68 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 1.40 M ammonium 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: 3.08→216.225 Å / Num. obs: 122768 / % possible obs: 96.7 % / Redundancy: 21 % / CC1/2: 0.999 / Net I/σ(I): 16.7
Reflection shellResolution: 3.08→3.251 Å / Num. unique obs: 6140 / CC1/2: 0.374

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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: 3.08→60.17 Å / SU ML: 0.3483 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 21.7458
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2107 6093 4.97 %
Rwork0.186 116613 -
obs0.1872 122706 84.89 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 119.57 Å2
Refinement stepCycle: LAST / Resolution: 3.08→60.17 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33655 0 266 0 33921
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.006134599
X-RAY DIFFRACTIONf_angle_d0.950246799
X-RAY DIFFRACTIONf_chiral_restr0.05365167
X-RAY DIFFRACTIONf_plane_restr0.00685975
X-RAY DIFFRACTIONf_dihedral_angle_d12.176312955
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.07663388639
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.14761489009
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.886465144824
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.774677155197
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.666279025609
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.642320653059
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.08-3.120.3635150.3581359X-RAY DIFFRACTION7.85
3.12-3.150.4092420.3376941X-RAY DIFFRACTION20.7
3.15-3.190.34800.34021431X-RAY DIFFRACTION31.43
3.19-3.230.3287990.33772017X-RAY DIFFRACTION44.32
3.23-3.280.31591390.32682497X-RAY DIFFRACTION55.46
3.28-3.320.30791360.31252730X-RAY DIFFRACTION59.78
3.32-3.370.31891690.30063096X-RAY DIFFRACTION68.68
3.37-3.420.33821870.29533643X-RAY DIFFRACTION79.51
3.42-3.470.31032260.28683879X-RAY DIFFRACTION85.65
3.47-3.530.28472070.27084239X-RAY DIFFRACTION93.15
3.53-3.590.26172470.27274427X-RAY DIFFRACTION97.84
3.59-3.650.27781950.26074585X-RAY DIFFRACTION99.73
3.65-3.720.25662440.25374580X-RAY DIFFRACTION99.98
3.72-3.80.27692320.24864510X-RAY DIFFRACTION99.98
3.8-3.880.24372730.23044520X-RAY DIFFRACTION100
3.88-3.970.24152430.21224590X-RAY DIFFRACTION100
3.97-4.070.19542230.19854570X-RAY DIFFRACTION100
4.07-4.180.19772450.1874533X-RAY DIFFRACTION100
4.18-4.310.1862270.17384620X-RAY DIFFRACTION100
4.31-4.440.18652300.1734550X-RAY DIFFRACTION100
4.44-4.60.18022480.16244595X-RAY DIFFRACTION100
4.6-4.790.19152600.16174557X-RAY DIFFRACTION100
4.79-5.010.19392330.15914594X-RAY DIFFRACTION99.98
5.01-5.270.19512330.17114594X-RAY DIFFRACTION99.98
5.27-5.60.21212030.17864628X-RAY DIFFRACTION100
5.6-6.030.19842360.1814607X-RAY DIFFRACTION100
6.03-6.640.2362550.17634632X-RAY DIFFRACTION100
6.64-7.60.21182710.17454607X-RAY DIFFRACTION100
7.6-9.560.17032630.14144664X-RAY DIFFRACTION100
9.57-60.170.17782320.14844818X-RAY DIFFRACTION99.31
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
11.508820036480.656877105363-0.2466304184821.639577950710.1163268880981.16216713695-0.112167855119-0.291171348316-0.1685283612080.3188206511680.0757455511138-0.246232795230.1923240482020.317127619207-0.01803349720341.158394057760.13961711825-0.3084244474221.007632186820.001206958586681.13956292882-57.6540846603-7.7032110777727.81871652
20.482686961612-0.382934550456-0.4770512877462.66135533762-0.04246554487330.4279773226-0.012427386641-0.5214258185960.2011146179220.6185591305630.121565860803-0.351538383083-0.05332819675710.271143146037-0.004565291010121.243728027270.0233123095167-0.1968941763011.10398438744-0.1091554294150.955088694804-73.098801330110.058820345239.7318376384
32.0715056841-0.206068055234-0.5441399698683.53536798522-0.5490999464130.9525720167590.006812122142130.06364139944050.06531566794840.1947537794260.07979502491220.204648754902-0.0824036824641-0.1410302410680.01235237659461.07126066624-0.0337515707366-0.0217624340650.809790849607-0.08162375433080.813782034693-89.068736889615.98671542924.6301826919
41.81173531971-0.7390361877810.032916067111.0714221742-0.2028323190431.324895553280.120653755861-0.02144501024430.3934163794210.198609988098-0.00792133613408-0.501458254365-0.2303063440660.3619546402680.02509824826441.1355157848-0.11590191301-0.1044871671610.838744737138-0.2001489476951.0427387967-63.513645469829.338075280521.2092748734
51.241732433730.0581699935259-0.6577519975061.1551643699-0.2131794277542.028107185010.1381538734660.1628095301270.275352052620.05866815485080.120990873954-0.067981632603-0.454932343325-0.171590334184-0.01906611644991.10429990037-0.0473138389923-0.02782651539110.970398221215-0.1168883524961.06805087536-62.057306667431.282367176-14.9504444707
62.707403546220.565635151459-0.2708616694691.88329716188-0.8517091311610.773972495-0.270819468154-0.1023045767490.2631500749140.75242449220.2917082150560.0431411419515-0.437767809988-0.0693988781331-0.06592137112331.381804793560.0595172290463-0.02343471041811.09283855956-0.1984355170271.07323560789-61.995719671429.9632057739-8.62632010433
71.29325937779-0.2277710870651.379954504693.54803803979-0.2342207603042.589306442010.01788560896060.0154060327269-0.291550039648-0.137775730716-0.227424585259-0.0470927862779-0.06321340131290.2734574347210.01014273795451.03005916480.03178051141060.0351692873910.927675424916-0.2129995063651.04213540915-54.151913634213.2681428238-14.4910169887
81.558119425980.30338157381-0.6970282096380.1453803833150.03578337447040.6214371980870.67124807324-0.1549843466470.8948630718780.5638666421420.0988255534001-1.09845431263-0.4869687343560.521041812822-0.1764476310641.13016415839-0.245184534572-0.03283967414341.43554705026-0.2143654261951.77017332067-39.031193770916.6748161062-10.0447131484
92.3279663656-0.169951712832-1.051522565072.11687520554-0.3426836143211.53053914595-0.009425096946-0.03272050601830.02974652910450.4164797690510.126728940552-0.5405961431270.1012086508550.636527632045-0.01106421395791.140663832440.037267604197-0.07337550951411.1513492005-0.2669334871831.37234672266-41.70734777674.12418945939-4.78153491611
100.365035667875-0.354711844151-0.03093607791140.161650721160.119162145570.008221512527340.0473477863589-0.06191570853740.275593271911-0.1543383400230.188817422019-0.2734658438320.07752754939240.0349580174611-0.155102076631.16678130874-0.0345241745282-0.108321801111.21717515366-0.274093916361.69608401978-70.17162412677.005511014620.0544644779311
111.67289266798-0.00892461194890.9086432381934.18341735238-0.2902343984732.018954134750.2426910255560.190417651350.03398119115920.550039898333-0.2947546523180.047463116717-0.2691854208690.000405063619914-0.09613318746891.08406430694-0.02542687751480.09084698173010.939642162639-0.0860435977550.874294994784-61.149442957940.5052432519-42.3972418926
121.445377953910.517277430342-0.459492694162.23890285413-0.7862790718682.01015118735-0.09429230979550.04757544702270.1145965076660.2289720857580.18178881273-0.538532730581-0.2940190899750.42059613924-0.002661425122661.02943849086-0.1503731898350.01993369432310.941298328999-0.2222804561911.22762239528-45.663354833443.2130321849-31.8209705496
130.441498843016-0.655375169494-0.1032470426992.082386354640.5877017224111.336530185-0.0411091644973-0.0557921031744-0.298750470811-0.03120676173820.143052616817-0.506635693738-0.005071855270930.338265841191-0.01414641237880.927888920576-0.03984059546770.1366054543660.909726471429-0.1881305549081.19010350562-45.794678511124.1254691874-44.9091661307
141.58571214554-1.197548633790.7591348616653.247439708290.5196094266730.818336653811-0.3849449912810.144164879707-0.201372261503-0.6351355073570.3665762012760.05537815431290.243425834395-0.2584078755280.01315513625581.118652479330.0160940030190.006960649949621.08647551698-0.2172519021311.37440538887-50.106159509213.1496362912-54.3222772377
150.325911352051-0.7290741180610.1429074673083.59888655137-0.9515540203240.8274189834-0.6881544454811.10580666261.239211882890.3235666975950.168404812413-1.17268174986-0.3845049581850.08628988731910.1256388822141.38935466411-0.0697892283317-0.05260303449681.21104479738-0.07771764673391.40971882325-45.403449441633.0771125236-55.1642045752
162.13776817485-0.5467732607990.009772020111060.8494337813620.4474598470111.56793336091-0.1255448560180.425715672516-0.00944018977891-0.4906538077080.0879450237061-0.111615061835-0.2545820255010.303171110643-0.02007983392481.35560000228-0.2502861536830.1059310851770.931419936672-0.01525962288710.812202370261-76.321978556666.2410277682-71.5756700641
171.93434660001-0.343555971521-0.378857064750.006965282369180.2639430619721.53762368543-0.127368060213-0.07998616822640.289579192468-0.1735277775460.109046615674-0.253349368137-0.3054545461340.251885972403-0.06891959876331.06161733073-0.181493527241-0.03596163671170.827176464282-0.1470883111590.975158382663-70.682438186271.7615786594-43.578137067
182.60257076668-0.112052741999-1.309369525381.24366856105-0.7521125960292.15427820798-0.0911810409817-0.303170707836-0.125262296481-0.01007813417380.0890191442452-0.1249288848180.3346020343280.1556847069760.01090885802490.812409324453-0.117780638441-0.1281379470640.825109151192-0.1163968309280.760445978725-81.007587530858.6354523308-29.1520250358
191.192815997550.00899082348080.02808642543831.10520269963-0.4905219862672.08521115942-0.0725702191284-0.08182462570390.366300063074-0.0757997372881-0.06565041817610.114472098716-0.601836020101-0.41342927036-0.06756498883841.116580597110.026879937869-0.149857980570.80532866081-0.1689622887520.963968113868-98.570416039779.3629641193-43.6488452167
201.192554382270.460908391044-0.1906996024011.108284824550.7052469166962.31103302498-0.0670544156648-0.360227817362-0.238119499845-0.1135044290840.004400632367280.0229228292271-0.04483450328220.08137438870620.0002300777895250.93849108513-0.0300909769123-0.09569080942430.967332609101-0.07365801813820.995797073084-122.63728498653.8297252548-41.9557215707
211.174142953040.126208122627-1.393954680833.199661926770.8116357605194.007595254370.02856946861220.106927894570.355356823331-0.3810147018850.04379866582040.484458247846-0.426249915098-0.488177182419-0.02001195497441.078200574270.0544672410046-0.3054574402530.878707813417-0.09023237972640.956528857883-119.35269392252.4399138101-63.3126340179
222.17913941518-0.573160684179-0.3900279822631.695814176711.253813867612.508492891460.07897042158920.34238141113-0.0129980143144-1.119264534620.1845701383240.0897743615188-0.3977297532380.01544617938070.01918274888931.30480774141-0.00993116605555-0.2137092198940.866993615832-0.04478661503270.989630303406-111.11185850355.6947753193-72.5870606378
233.28454709304-0.276391383081-2.148863433692.571154042760.6306562889734.1187862176-0.126638203955-0.0812505691271-0.6355883073150.462350937080.137281068324-0.1866732517490.26845306803-0.07582460323110.05280976113121.023243541170.00459453512408-0.04919040899710.954280493980.07340980424980.945348484604-147.55917634336.7200768392-35.8191735451
242.01037207238-0.286462479263-0.3478448392351.8019917586-0.2065831501061.35811169411-0.1614454577730.0986228113956-0.189868266165-0.06687260381120.007702979392570.2611060236580.0201073281177-0.398651284079-0.02692468868720.8190680703730.078234259447-0.1535991381930.786719615442-0.02069414364190.844007955666-150.99172387348.9742152964-44.7839707377
252.034610807790.1689079988460.2205842559182.08501967841-0.004294399764681.74430205065-0.22462987518-0.2539726083120.645043855087-0.1029942968130.242253756982-0.0566333914557-0.73492466323-0.342652764962-0.03140541322431.010665686660.110538328769-0.06713299730830.830858173929-0.06583945573240.90875567346-149.64934562259.7836638482-43.8235338079
261.022165097380.49378734485-0.1681476819441.553334986561.509621965172.1954873413-0.09188463604750.2291699909590.0208244511995-0.1507501929440.0434622675664-0.1097159653580.0475716844592-0.0347101541953-0.03375049282580.8456716765620.0251622042688-0.1024671760150.75236877154-0.009705692646590.827749162457-149.1312258234.8472989248-58.3149440651
270.441734236336-0.837845826502-0.4128418499561.982972922310.5995021123252.48095736086-0.02406206169310.0164188827819-0.5858311951460.2655672644130.0488789228565-0.256072644570.8370731336090.410839212681-0.1092493364261.06863099270.0845734281146-0.06669715408540.847283232969-0.006065828314710.881474272376-147.50754660220.8639047077-63.4105395976
282.356988973390.02240163801-2.246712573282.447560011882.216711431574.424876487550.271975202498-0.746468777415-0.2384911054621.01062219361-0.2053353719681.53104352159-0.385514184718-1.57108650234-0.07886529134790.9717052122880.07269954576770.02339741856431.09058367716-0.0843027068351.13157537617-160.67724405631.4523678313-51.939110402
290.781084651944-0.3555711635040.2512655903721.55046122552-0.1963870692412.80253650196-0.0141130599127-0.0967211139763-0.0860243751726-0.02227865222380.1055170889780.759624142335-0.0752512749332-0.424995193317-0.01177386494920.9775056217230.1021117751310.02337638663180.9586188518180.09446800002031.24611875977-172.59068439618.5830802979-5.95382819597
301.353464188760.7136480081120.3041857153421.35862929755-0.04514838426841.81094804623-0.04665079599550.1374761776260.3698337874520.08598889582660.07910014751640.363704372479-0.442848633654-0.2510412104090.02947399202441.253786129760.216836397852-0.04505400409210.7075828109520.06817127020621.03138826142-158.16339087341.2216740595-11.259353605
313.11166689809-0.765917462170.005135749504061.36688140393-1.097633122612.01543262164-0.1639731887020.07607772105870.333054189975-0.226621440726-0.02838529939750.00346065560038-0.3733437956540.247101595162-0.002409712418731.37896585508-0.0189134698026-0.1192257116830.7549844454950.05307237872251.11773727569-136.66346522945.3963062653-4.58503651285
322.201115973530.365174639874-0.3076679797821.34450086771-0.3972180398831.11100639024-0.0475822930863-0.6642305954430.1957804399960.7660674202160.03246398223310.0394328470347-0.416504648238-0.107874584794-0.04629169308231.479794341880.1678055610380.05634590757920.828220653396-0.07855567231780.890439746361-148.63071765632.692714524617.9113320966
331.74949857339-0.6124429303321.315794467163.07745349669-1.804917282431.76846066107-0.03713541441480.04257797285690.4272298952290.1194444981020.221417189294-0.194552703447-0.2989876166010.504431402365-0.03086179313291.131476851510.01081208737970.01466995319460.854508502102-0.04563717349250.995212876121-120.67086447812.012754273916.8748007361
341.47687714290.1551181161520.6837603549651.038667839170.4790397847651.237674299460.0144339632740.3218583556250.519076198230.387169698685-0.01719393492350.0506784439206-0.125971266284-0.486143800047-0.02296031273930.964074520345-0.02206256807820.03625616009080.860919046957-0.05388918765740.833777228767-123.4104724320.16783322955512.6240597466
350.992872110880.2991607003370.5956422477472.90411694223-0.4351645177442.48294653496-0.557476404101-0.2240923766290.6041189663920.06786388418730.0133318183685-0.0390615827737-0.5147260757980.1102769401660.1966874830541.054501256990.09572095198920.1264408712050.774775815656-0.03076932229071.06041074795-126.62262067412.081245036514.6499838123
361.7542393869-0.3841150123280.2700160732361.774127349060.3728059138112.50523533956-0.05841445701580.287940999040.00277016612075-0.4430406397160.2523285375560.0211516757764-0.1716258907870.175641957819-0.01623568730970.917195904911-0.0612489304980.07069196867310.5605576275230.02070131455510.73008774698-136.06532663-1.312160291923.83501831048
372.82605859670.7317415413870.2023187091112.124549447361.64393858522.75502635210.165707782722-0.614059674414-0.3428070022970.205066346356-0.1174089256960.738595990640.588203616597-0.4430311914740.06605368780391.0443167023-0.0626818742317-0.01903149947370.8264194727970.09400184793741.08513841897-132.547903428-9.2486702658115.7687364247
381.829687815250.806378405057-0.05627634014432.63463288268-0.9736325713081.90594571110.113988579209-0.338790055519-0.1545057156460.661610794828-0.1182900337010.518794842518-0.314921666659-0.0633439703642-0.02847639177521.00237429590.007691376338890.1230842183860.695328984067-0.001030028965010.812372493695-149.861316088-6.6056172711315.9543740157
391.733585958860.241990496340.6435070228741.65525161517-0.1989648477791.70132310065-0.418615904669-0.155768103563-0.387554020931-0.06203411437560.04479244948490.8010726188670.510817623366-0.45164808502-0.04278652602670.9914593851080.05385474589160.06938840597070.7965586636690.05325970909641.01336855769-155.663582482-8.575961637496.56673549576
400.4568827941530.9167095541330.0933969225952.47858436053-0.4388762286650.873427866637-0.3463562798620.155336947497-0.081821104596-1.003215476920.3842223579940.755650624173-0.18798794145-0.2301389649270.1507682163091.127642632410.0402713993384-0.1222322174460.8385000611070.1082819490580.818652275069-141.4697280297.23276837162-5.99009929073
413.963181140881.213407666361.533721937541.837491350441.034750645493.52136446973-0.1505081050070.291958640222-0.366773167013-0.05451135521930.128846668363-0.3196192464060.3094607079810.187905697526-0.01285462787421.019809791880.0107930813867-0.05027912617220.848217051208-0.03929522988060.880049800766-98.5484312636-7.8883422936221.2685056069
424.376615235520.001718433421340.4760439486421.04036077940.2224428772750.51011188252-0.121637579764-0.509874613121-1.432505964440.5865210866070.196089032368-0.09605982355090.2630639187380.2352459719610.02417163031581.516434507490.1708523691050.06409360074080.8027850590140.03945131238940.857415706367-106.403330149-14.392227669135.5430769435
432.12766871014-0.7577960732350.4885987944451.68400359604-0.479223843591.97243416936-0.0545544125418-0.4951609850990.1981607350380.438464061007-0.09758027775230.157311770909-0.248433812688-0.0683405390137-0.01897868715321.155781167480.00353995500060.06263077189680.870815558025-0.1086048670740.641773065961-113.471055116-5.5216041618234.2210549459
441.127710682330.4344432834010.08791026976812.163510223390.6814418879551.78065078686-0.228837188278-0.0334685457101-0.082948025959-0.0557332848443-0.06507162460650.2913111509570.366006714848-0.303032851154-0.02133211439431.03855073887-0.06532529729820.1334285115280.700402774195-0.03116859623240.820812826726-112.824521747-25.135466636520.1127270418
451.026979021870.4328936483530.1420323025321.775502750020.4099256927384.234004315670.254438368056-0.041739256752-0.2073566689290.3815649994860.1938376443520.1037793079610.1589338394141.112980716730.02762463847191.36655704957-0.05060769536250.2197320727690.986801454237-0.02935871063211.08468089245-110.504278562-38.860086239210.4492947629
462.02092042758-0.2174798378480.01893361974870.7480765021441.137948985251.89407929150.2584397729151.163291365280.0336778725479-1.088238669750.048821797390.3546658396070.255095823744-0.315451251815-0.01030193940331.31409786984-0.09314615486820.1942296142991.10234710556-0.08796183563780.951125642029-108.484316958-27.27105839667.2949619878
474.06301285540.8623844196392.797831986362.741946450920.7831942238342.011103873220.287374735547-1.3585956524-0.5267019386161.24821590563-0.317570418833-1.455947574270.7859357858291.40920425057-0.006887939871321.408046540850.0770098711528-0.1081524907831.107817639430.1349942104790.963224235406-100.98531957-28.939802540826.268436264
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 716 )AA308 - 716308 - 402
33chain 'A' and (resid 717 through 819 )AA717 - 819403 - 505
44chain 'A' and (resid 820 through 1140 )AA820 - 1140506 - 826
55chain 'B' and (resid 715 through 794 )BB715 - 7941 - 80
66chain 'B' and (resid 795 through 832 )BB795 - 83281 - 118
77chain 'B' and (resid 833 through 890 )BB833 - 890119 - 176
88chain 'B' and (resid 891 through 914 )BB891 - 914177 - 200
99chain 'B' and (resid 915 through 1020 )BB915 - 1020201 - 306
1010chain 'B' and (resid 1021 through 1041 )BB1021 - 1041307 - 327
1111chain 'C' and (resid 20 through 42 )CD20 - 421 - 23
1212chain 'C' and (resid 43 through 150 )CD43 - 15024 - 131
1313chain 'C' and (resid 151 through 218 )CD151 - 218132 - 199
1414chain 'C' and (resid 219 through 243 )CD219 - 243200 - 224
1515chain 'C' and (resid 244 through 267 )CD244 - 267225 - 248
1616chain 'D' and (resid 1 through 307 )DE1 - 3071 - 307
1717chain 'D' and (resid 308 through 761 )DE308 - 761308 - 448
1818chain 'D' and (resid 762 through 856 )DE762 - 856449 - 543
1919chain 'D' and (resid 857 through 1140 )DE857 - 1140544 - 827
2020chain 'E' and (resid 715 through 832 )EF715 - 8321 - 118
2121chain 'E' and (resid 833 through 931 )EF833 - 931119 - 217
2222chain 'E' and (resid 932 through 1039 )EF932 - 1039218 - 325
2323chain 'F' and (resid 20 through 42 )FH20 - 421 - 23
2424chain 'F' and (resid 43 through 106 )FH43 - 10624 - 87
2525chain 'F' and (resid 107 through 150 )FH107 - 15088 - 131
2626chain 'F' and (resid 151 through 218 )FH151 - 218132 - 199
2727chain 'F' and (resid 219 through 243 )FH219 - 243200 - 224
2828chain 'F' and (resid 244 through 267 )FH244 - 267225 - 248
2929chain 'G' and (resid 1 through 278 )GI1 - 2781 - 278
3030chain 'G' and (resid 279 through 795 )GI279 - 795279 - 481
3131chain 'G' and (resid 796 through 856 )GI796 - 856482 - 542
3232chain 'G' and (resid 857 through 1140 )GI857 - 1140543 - 826
3333chain 'H' and (resid 715 through 768 )HJ715 - 7681 - 54
3434chain 'H' and (resid 769 through 794 )HJ769 - 79455 - 80
3535chain 'H' and (resid 795 through 832 )HJ795 - 83281 - 118
3636chain 'H' and (resid 833 through 872 )HJ833 - 872119 - 158
3737chain 'H' and (resid 873 through 890 )HJ873 - 890159 - 176
3838chain 'H' and (resid 891 through 970 )HJ891 - 970177 - 256
3939chain 'H' and (resid 971 through 1010 )HJ971 - 1010257 - 296
4040chain 'H' and (resid 1011 through 1043 )HJ1011 - 1043297 - 329
4141chain 'I' and (resid 20 through 42 )IL20 - 421 - 23
4242chain 'I' and (resid 43 through 63 )IL43 - 6324 - 44
4343chain 'I' and (resid 64 through 150 )IL64 - 15045 - 131
4444chain 'I' and (resid 151 through 217 )IL151 - 217132 - 198
4545chain 'I' and (resid 218 through 234 )IL218 - 234199 - 215
4646chain 'I' and (resid 235 through 243 )IL235 - 243216 - 224
4747chain 'I' and (resid 244 through 267 )IL244 - 267225 - 248

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