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- PDB-8bui: Structure of DDB1 bound to DRF-053-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bui
TitleStructure of DDB1 bound to DRF-053-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-RV6 / 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: 3.5 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)499,89034
Polymers496,5589
Non-polymers3,33225
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)166,67112
Polymers165,5193
Non-polymers1,1529
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)166,60911
Polymers165,5193
Non-polymers1,0908
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)166,60911
Polymers165,5193
Non-polymers1,0908
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.436, 249.436, 218.342
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number152
Space group name H-MP3121
Space group name HallP312"
Symmetry operation#1: x,y,z
#2: -y,x-y,z+1/3
#3: -x+y,-x,z+2/3
#4: x-y,-y,-z+2/3
#5: -x,-x+y,-z+1/3
#6: y,x,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 1 through 393 or resid 709 through 1140))
d_2ens_1(chain "D" and (resid 1 through 393 or resid 709 through 1140))
d_3ens_1(chain "G" and (resid 1 through 393 or resid 709 through 1140))
d_1ens_2(chain "B" and (resid 715 through 1038 or resid 1101))
d_2ens_2(chain "E" and (resid 715 through 1038 or resid 1101))
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 - 10387 - 330
d_12ens_2RV6RV6RV6RV6BN1101
d_21ens_2THRTHRASPASPEE715 - 10387 - 330
d_22ens_2RV6RV6RV6RV6EW1101
d_31ens_2THRTHRASPASPHH715 - 10387 - 330
d_32ens_2RV6RV6RV6RV6HDA1101
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(-0.475849849022, -0.51046911133, 0.716231950952), (0.505333435052, 0.507830885271, 0.697671779122), (-0.719864598799, 0.693922962831, 0.0163058594315)-127.182535043, 79.7535293176, -108.316017322
2given(-0.515682162824, 0.499906060381, -0.695820262524), (-0.553491150961, 0.425547335827, 0.715930870112), (0.654002639715, 0.754323137498, 0.0572464102095)-178.978794992, -28.8579537583, 33.5677468549
3given(-0.513238048036, -0.515749805518, 0.68599478435), (0.495286567624, 0.474782616478, 0.727511294085), (-0.700912207041, 0.713150478649, 0.0117674476048)-129.068849984, 79.4361247727, -107.331365608
4given(-0.51718482971, 0.502934380556, -0.692514881264), (-0.5339391113, 0.442774550101, 0.720319181479), (0.66890124633, 0.742298933474, 0.0395400559021)-179.425020737, -27.856722677, 33.9585987
5given(-0.552534035426, -0.503775623291, 0.664015256657), (0.484457070104, 0.454164056255, 0.747687339221), (-0.678238517722, 0.734809588522, -0.00688343629818)-132.010788186, 79.7773109153, -107.14795661
6given(-0.49206914957, 0.517438041464, -0.700089869436), (-0.516058502236, 0.474280238833, 0.713261436867), (0.701107391425, 0.712261278113, 0.0336496268972)-179.026961852, -28.2411235572, 36.5455371067

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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.: 1 / Source method: obtained synthetically / Formula: C2H6O2
#5: Chemical...
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: SO4
#6: Chemical ChemComp-RV6 / (2~{R})-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)amino]purin-2-yl]amino]butan-1-ol


Mass: 417.507 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C23H27N7O / 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: 1.42 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: 3.5→216.018 Å / Num. obs: 84921 / % possible obs: 96.1 % / Redundancy: 21 % / CC1/2: 0.999 / Net I/σ(I): 14.7
Reflection shellResolution: 3.505→3.697 Å / Num. unique obs: 4246 / CC1/2: 0.406

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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: 3.5→60.11 Å / SU ML: 0.3992 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 24.1212
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2214 4212 4.96 %
Rwork0.1819 80632 -
obs0.1838 84844 86.22 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 173.68 Å2
Refinement stepCycle: LAST / Resolution: 3.5→60.11 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33608 0 202 0 33810
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005434497
X-RAY DIFFRACTIONf_angle_d0.910746651
X-RAY DIFFRACTIONf_chiral_restr0.05515161
X-RAY DIFFRACTIONf_plane_restr0.00615967
X-RAY DIFFRACTIONf_dihedral_angle_d12.030512938
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.22614015157
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.2257593496
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS1.08176738193
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS1.06558592593
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.68265150749
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.564773433827
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.5-3.540.194520.340384X-RAY DIFFRACTION2.66
3.54-3.590.4836280.3319391X-RAY DIFFRACTION12.86
3.59-3.630.4048330.32271096X-RAY DIFFRACTION34.86
3.63-3.680.3515930.3111651X-RAY DIFFRACTION53.22
3.68-3.720.3491060.28691960X-RAY DIFFRACTION63.34
3.72-3.780.28091260.28662215X-RAY DIFFRACTION72.3
3.78-3.830.34211320.27172463X-RAY DIFFRACTION80.47
3.83-3.890.26711480.27552648X-RAY DIFFRACTION85.69
3.89-3.950.30041480.27252786X-RAY DIFFRACTION90.19
3.95-4.010.31351540.28272901X-RAY DIFFRACTION94.12
4.01-4.080.29031360.2563014X-RAY DIFFRACTION96.48
4.08-4.150.26711710.23023044X-RAY DIFFRACTION98.35
4.15-4.230.23971500.20593118X-RAY DIFFRACTION100
4.23-4.320.21621440.18793094X-RAY DIFFRACTION100
4.32-4.420.20951650.17793102X-RAY DIFFRACTION100
4.42-4.520.21611910.1763085X-RAY DIFFRACTION100
4.52-4.630.2331390.17133103X-RAY DIFFRACTION100
4.63-4.760.2011830.17973112X-RAY DIFFRACTION100
4.76-4.90.21741610.17323116X-RAY DIFFRACTION100
4.9-5.050.24351740.1893065X-RAY DIFFRACTION99.97
5.05-5.230.25821550.1833147X-RAY DIFFRACTION100
5.23-5.440.21511180.17373166X-RAY DIFFRACTION100
5.44-5.690.19211640.17213132X-RAY DIFFRACTION100
5.69-5.990.21841610.18033114X-RAY DIFFRACTION100
5.99-6.370.23471890.19343123X-RAY DIFFRACTION100
6.37-6.860.27571550.20063128X-RAY DIFFRACTION100
6.86-7.550.21991840.18373161X-RAY DIFFRACTION100
7.55-8.630.21641820.16413141X-RAY DIFFRACTION100
8.64-10.870.16351710.12323185X-RAY DIFFRACTION99.76
10.87-60.110.18261490.16323287X-RAY DIFFRACTION98.85
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)
12.023209475850.427873581045-0.6437983144550.63890702265-0.399436577751.1586414038-0.127809938353-0.479054603495-0.3073509172810.5684513382770.0286507859236-0.3526667446240.3106069457230.354422041323-0.01196361619421.918022825890.178490626307-0.3691191827721.59333652102-0.01123058496911.83177849339-59.7060371306-6.306881645129.7369822399
21.95239453420.198471526868-0.4238106138730.501256031126-0.5356565756671.04789214034-0.089403425663-0.6137152923950.2831218867520.3969493798140.01170645374450.08835888034020.1153747486410.05017502037220.005819331487941.748855609210.0546050551272-0.2113063066961.40916169657-0.2070795721521.47561175148-81.218846287918.095878775933.5716408492
31.70498919083-0.964694037946-0.2199478328613.18546818444-0.731793967590.34017016920.2402718799030.275809548222-0.13905116323-0.395482247298-0.1864540905140.04294382419070.019186142194-0.413273239590.02166064418651.67767492638-0.05758412361160.06846727969381.43529531182-0.06545850372471.48931220554-90.315670535816.36530016421.3671190221
43.211495026-0.500677562124-0.3021921904230.327980524984-0.2376116217691.594597221220.242034564838-0.09547897525780.3257746319310.1910681432160.0130152237043-0.505109811499-0.2578888960340.3969283788420.02538740608981.82349811228-0.134512911034-0.2236630755751.38916709256-0.2300703337081.82824323513-63.527872565829.233981628421.2378134941
51.51375687143-0.401057747606-0.09884047135220.911850871074-1.429919095791.14200873422-0.194961649412-0.01847510375120.4467871295930.5977281676020.438835461430.107167699663-0.790606290935-0.359357110603-0.01684260843332.062145857880.107508079872-0.1937743670151.78502835581-0.2264071936631.79445467056-61.275422563931.2899207521-12.8184078062
60.613621972005-0.02813069603361.159726935863.042867670170.3960051226083.505835276930.1266353252890.2450973253370.45847275944-0.888787335495-0.348882019643-0.0265657850318-0.4556985828550.7804483881510.01368553382381.894260739650.106092381423-0.1306873297831.78417157307-0.3232260001372.1340064594-52.906011822613.9747445598-14.5676948105
71.69640413633-1.09021138122-0.1755236931732.404353709340.579495554342.1936191445-0.3734546344250.1546768696470.3078988313820.0251026428230.257186586816-0.4089417974350.08561091498730.567429054475-0.046630071691.751030053490.0565900238897-0.2484734039821.70645362063-0.3316678166582.11159559285-45.0644410356.4727385648-4.68862669886
82.10319957449-0.25764876110.8447078164994.1886766963-0.4527714855831.93503024750.07905819122880.9758072115750.3108212037130.1361320072070.2834419576530.408769335670.1953441667280.322992619333-0.09932894669091.88750263818-0.01090339061660.08768365156281.55144711917-0.1285741043371.38763801384-60.680853201640.4159153325-42.5406049315
90.777970061741-0.9817566132981.252127678821.5804779626-1.142898638982.60826555919-0.1309940842040.5285254943171.03525420121-1.45978636554-0.125032313027-1.14644542793-0.5351955448280.906403071790.0417050732051.74287742222-0.342518936325-0.05922461689171.79439413665-0.5175458440682.41137899664-43.44254933843.452134715-41.4162243113
101.080304892711.0249887717-0.8443239769481.17556110058-1.365111149642.26702429965-0.28739251591-0.2687388646180.1131548607170.8887054931930.311889980118-0.480330647575-0.3857429799190.0500396092633-0.003770189955351.80000531622-0.115524943144-0.261676044481.51256754454-0.4051796415042.04828776305-45.343906820543.2878582754-30.0761450082
110.438656147912-0.920320828581-0.3379153281152.036068310780.247554518931.086345821810.040043987157-0.0661798750782-0.698636909198-0.315183265623-0.178087527378-0.732120909483-0.4211859051980.126388668075-0.01366937427441.729971054520.01413909529410.1421619761391.47211789608-0.2757519005462.11545770314-45.365974006223.9412480891-44.988958896
121.63750614372-0.9319901892980.8315840529173.415775925720.6473719987130.789111421281-0.8783566151310.504150804397-0.182915996161-1.081910343120.578329684466-0.6654464735330.172501765072-0.4269712512860.01365219502041.724220384340.0523787218011-0.08715250969561.54507240482-0.3643942824852.25067049046-49.871022761212.767291315-54.1002560804
130.239754310234-0.5958505006170.2445812756783.35696492607-1.085567667090.805582743753-0.8756904611171.344101063611.18567854579-0.678930991492-0.519605958446-1.85664576243-0.7479745911040.2679386695680.126900129822.12027988435-0.077135098595-0.2715909743321.837032862110.01210246986582.3476936638-45.149317346132.6829661545-55.4400333762
142.52749270908-1.032459270620.1758992549990.949702743989-0.04442855611471.27686497888-0.1361773091330.4582532059120.0996279394141-0.5165095560090.152947792914-0.345837661752-0.2588491629270.412387192917-0.02143457003261.93737543204-0.293933992590.1474880044911.52663533999-0.07765253109591.46582493801-74.266982418467.1044542729-69.2412840119
152.9130250791-0.7350299659-1.05765267111.987431237210.09443995638462.77391768995-0.0169300781163-0.3441587760770.0201744732921-0.2349993811360.0927080017495-0.3739410108930.007636354892930.074545403124-0.008242719951711.5008522915-0.20189392751-0.1413722209411.490534923-0.1921790473941.27819258031-75.19703835165.6902315442-34.6581451968
161.777794602620.4129801594730.5675949188721.62868196265-1.323079163613.686264756920.00823284068025-0.1595390226150.440770616292-0.034071533443-0.07365089001110.231684950254-0.606265190943-0.510246177079-0.0514019049971.677632356290.00664744117696-0.1346104026361.31646697716-0.2210407958141.44424877192-96.656948826977.3410550783-41.92052765
172.113908058731.193975305980.6494363673470.6903282920420.2427826491892.28249651847-0.129288699022-0.330460330955-0.1013788528950.453516534150.1799634590550.062449726225-0.198970112334-0.1915043415910.02999071269751.74472723899-0.0845660298444-0.07878190778121.58650246859-0.04594497289251.65481413572-124.25588882953.6774180678-42.0765318129
183.17801729368-0.2474306173081.28800335311.91528055681-1.365525803621.35162199029-0.563180344535-1.60653877055-0.2959875529060.3945809734670.05757779894830.1289594055030.2508059950870.5609796304650.00596700131641.36921188963-0.032351778864-0.2084944902681.89404057209-0.05073726869871.63602292319-130.87023078456.1381976708-35.0252601672
192.441114614470.615741864903-2.876581274825.084082672780.7032551190424.02519818285-0.1338918120890.3425977848810.42377713217-0.5821782567880.2063730624340.804973194546-0.391046082702-0.05942689180920.01119196032921.751574938550.0868424720921-0.2460145254941.56624893611-0.1704947001151.64202999869-116.3198190852.2780127139-59.4711754034
203.941658320370.491284995703-1.003385702813.480760250351.767302675753.554342771280.03393527804760.0770082320685-0.124883670374-0.7378363937920.4895754251920.412046557912-0.756279698281-0.5529293198730.02663544535661.967983453260.0897705097332-0.2266984304431.44698222371-0.02832208072641.36830713884-112.42242375456.2352906508-72.0547842506
213.3598342663-0.271271894168-2.332595760132.311830140740.7563239497423.98336163727-0.04806733101910.0119545330718-0.4595733666060.7956449585820.506101241624-0.5471085434980.4721681503370.1297556832650.05374918296561.59828617588-0.0415941160608-0.01621292760491.606511687570.1239280522251.43955315682-147.14813098936.9340265843-36.0088980893
223.14536619507-0.761955624216-0.2191348042152.926463272260.06682241490893.323777346350.1334371695320.0461849947969-0.0983536600541-0.005787912699070.02028303397650.133610962713-0.480233139535-0.282406278144-0.02742198426391.423994428550.0890094447515-0.07870942929131.259959349380.04336228944371.39127003707-150.46338732853.4987083604-44.5810451978
230.5759170284010.520065453663-0.05323663658431.867557422381.008836176532.090877724440.131561201920.2536310897660.1845969158280.154661807777-0.0820683728384-0.03698558882340.7857346479560.110517808713-0.03517721435781.45662542448-0.0443525011611-0.1141661509241.44675517002-0.006115365734321.4010627713-148.81247930635.0239961812-58.517099674
240.31969869806-0.856033174218-0.253201862912.003487611850.7689176827542.36599192280.1232693830040.392633752013-1.135912130870.205254135774-0.224814335403-0.07428481098010.9977772024980.374314446233-0.1127721718251.740643092540.0882283329568-0.0595815804621.31173934947-0.06302941562231.48983439815-146.87974720920.9844278478-63.574734704
252.27981030658-0.00774130704059-2.256210238472.528058088962.108464305414.494928573090.514047637268-1.09934608114-0.6017180654810.930364351395-0.1513083609221.72139151884-0.29737198268-2.01392399065-0.07945987058391.694363500590.04519929118120.09593997192181.849407855050.08518954618081.71699493711-160.2641372531.365975001-52.064793323
261.4267801177-0.293327654080.73297713652.184161573090.007788189732793.45095492119-0.167933342289-0.0660017706747-0.2333965580970.07718575887310.2053067903991.03160956576-0.0435151307542-0.615469021563-0.008604995670081.617992200630.1212479832310.04513720904681.656255563450.2326769652342.06964011567-172.35755343718.3105203047-5.66765459681
271.442378832881.102797759190.721528763772.98907693270.7464327701732.63947728149-0.2299361085680.05451168532780.5889863413140.1949003569230.1851224206790.388852850233-0.516669909887-0.3436386150910.02240051668071.919198648740.223029587503-0.06691130065131.327560237280.129074101361.60773317975-156.3528883341.629669882-11.1656529659
282.551506803850.722161372094-0.5458756006131.69066926912-0.653678566341.10809791614-0.106983624478-0.6815066118970.1590173274431.133336315350.171708590149-0.197147244356-0.372968667261-0.107525796775-0.05141218050282.335938105740.266996949997-0.01882977316511.45078282956-0.05136477564451.55064233539-146.40883263234.004678594815.3143022097
291.571216715140.1406631118730.09364778915451.63441411653-0.06650257625780.9852437685780.1502762384710.2057704687710.3383924219560.234374590304-0.069178303971-0.665202921526-0.298655255209-0.0525001119381-0.01056149899891.825150690830.01334630547150.04334928900381.42042531692-0.09096251651451.7140958396-121.4424560788.1230300824415.9801050953
301.05186900327-0.5363982303711.002170809741.17004949081-0.2791677371712.44389688828-0.651182899903-0.155035944640.615413417662-0.152229654399-0.0117232743674-0.805246856145-0.6473349097020.1266646872670.1915103536171.855794118040.1483546231560.1718198264531.321947071430.1148956438691.84330961038-126.58730981912.110977435114.7959987811
313.79783269371-0.389510569676-0.3090478211062.614472930331.823225064782.773181821750.0542291041669-0.219936767577-0.4327928106670.2890222744230.186496703575-0.4227891025640.1960992735440.277325050784-0.02597218935841.7605519118-0.1274901448740.06407846125131.239306028480.08644916308741.35722594942-135.534691464-3.796609402959.7155068588
321.539603847250.5147061150550.5106028886413.77253991359-0.6699139861222.224310524220.11649726575-0.283545336026-0.3139231482010.0611421148428-0.08725259770450.716311936951-0.203608626256-0.229624936597-0.0566243134761.621629748330.05814935353230.159091437341.274262653640.09505874483541.39969905504-149.931452608-5.148585569178.31403710765
334.16379591550.9830049626731.402107946451.77578747310.8750513827383.69145917381-0.4233051472350.451430521138-0.0958794092859-0.1971385191820.202897641594-0.131924230620.01664471060420.192980211102-0.0143581198771.633689064350.052359994512-0.08451055552791.37043694157-0.04759676770011.5506105701-98.5240466754-8.1376970635321.3218149692
343.466623941250.04156533063640.6164549333980.9922850501730.4796927995862.35556693195-0.00145407360709-0.842670953379-0.02698169275970.209587414471-0.186402491643-0.01644334170330.0445267978935-0.00392753558877-0.01890587088781.837608293250.06408713698730.08154990717041.39248493346-0.07193584610791.24878703487-111.880548925-7.5627773439934.7682045819
351.716913616990.7078946614190.2557510830922.042025726631.064227248251.00433055451-0.4075260257080.06248094349190.0187230841145-0.2552443265670.07725282611220.1766197258930.113788280239-0.316545850161-0.02096015717721.65909039411-0.07714947993810.1368288812771.1387504946-0.02212024980871.41222244112-112.866646953-25.329172878720.2517261711
362.497094369980.7373399027480.2922586682441.519397954231.614927179912.228856845790.1708282945420.163741802147-0.564332244919-0.02852081116870.0595723934101-0.2297249267510.5212224874920.4649795068720.006075583421721.8835687322-0.06918338105670.2412565639271.49517931407-0.1398704458071.47343169722-110.035648213-35.14234181959.35764535077
373.490577122670.841535388232.68148182062.144487118951.281963780782.32762034927-0.323377932949-0.821872886041-0.3244717307771.2354238247-0.245873208563-2.833173182171.265368958931.86307803674-0.01111991170552.066282983620.194832137544-0.1081128305271.60171807785-0.01400137121921.62185057276-100.915778835-28.938105049926.2960667567
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 365 )AA1 - 3651 - 365
22chain 'A' and (resid 366 through 761 )AA366 - 761366 - 447
33chain 'A' and (resid 762 through 819 )AA762 - 819448 - 505
44chain 'A' and (resid 820 through 1140 )AA820 - 1140506 - 826
55chain 'B' and (resid 715 through 832 )BC715 - 8321 - 118
66chain 'B' and (resid 833 through 892 )BC833 - 892119 - 178
77chain 'B' and (resid 894 through 1041 )BC894 - 1041180 - 327
88chain 'C' and (resid 20 through 42 )CE20 - 421 - 23
99chain 'C' and (resid 43 through 63 )CE43 - 6324 - 44
1010chain 'C' and (resid 64 through 150 )CE64 - 15045 - 131
1111chain 'C' and (resid 151 through 218 )CE151 - 218132 - 199
1212chain 'C' and (resid 219 through 243 )CE219 - 243200 - 224
1313chain 'C' and (resid 244 through 267 )CE244 - 267225 - 248
1414chain 'D' and (resid 1 through 365 )DF1 - 3651 - 365
1515chain 'D' and (resid 366 through 819 )DF366 - 819366 - 506
1616chain 'D' and (resid 820 through 1140 )DF820 - 1140507 - 827
1717chain 'E' and (resid 715 through 788 )EG715 - 7881 - 74
1818chain 'E' and (resid 789 through 814 )EG789 - 81475 - 100
1919chain 'E' and (resid 815 through 901 )EG815 - 901101 - 187
2020chain 'E' and (resid 902 through 1039 )EG902 - 1039188 - 325
2121chain 'F' and (resid 20 through 42 )FI20 - 421 - 23
2222chain 'F' and (resid 43 through 150 )FI43 - 15024 - 131
2323chain 'F' and (resid 151 through 218 )FI151 - 218132 - 199
2424chain 'F' and (resid 219 through 243 )FI219 - 243200 - 224
2525chain 'F' and (resid 244 through 267 )FI244 - 267225 - 248
2626chain 'G' and (resid 1 through 269 )GJ1 - 2691 - 269
2727chain 'G' and (resid 270 through 819 )GJ270 - 819270 - 505
2828chain 'G' and (resid 820 through 1140 )GJ820 - 1140506 - 826
2929chain 'H' and (resid 715 through 794 )HK715 - 7941 - 80
3030chain 'H' and (resid 795 through 832 )HK795 - 83281 - 118
3131chain 'H' and (resid 833 through 898 )HK833 - 898119 - 184
3232chain 'H' and (resid 899 through 1038 )HK899 - 1038185 - 324
3333chain 'I' and (resid 20 through 42 )IM20 - 421 - 23
3434chain 'I' and (resid 43 through 150 )IM43 - 15024 - 131
3535chain 'I' and (resid 151 through 217 )IM151 - 217132 - 198
3636chain 'I' and (resid 218 through 243 )IM218 - 243199 - 224
3737chain 'I' and (resid 244 through 267 )IM244 - 267225 - 248

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