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- PDB-8bu4: Structure of DDB1 bound to DS22-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bu4
TitleStructure of DDB1 bound to DS22-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 / positive regulation of viral genome replication / cyclin-dependent kinase / 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-RQL / 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: 3.09 Å
AuthorsKozicka, Z. / Kempf, G. / Focht, V. / 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 1.1Mar 27, 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)499,40726
Polymers496,5589
Non-polymers2,84917
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)166,5019
Polymers165,5193
Non-polymers9826
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)166,59710
Polymers165,5193
Non-polymers1,0787
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)166,3097
Polymers165,5193
Non-polymers7904
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)250.401, 250.401, 215.706
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_2THRTHRCYSCYSBB715 - 10397 - 331
d_12ens_2RQLRQLRQLRQLBM1101
d_21ens_2THRTHRCYSCYSEE715 - 10397 - 331
d_22ens_2RQLRQLRQLRQLET1101
d_31ens_2THRTHRCYSCYSHH715 - 10397 - 331
d_32ens_2RQLRQLRQLRQLHY1101
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(-0.476570605666, -0.507269982709, 0.718023413586), (0.502610714037, 0.512885021394, 0.69593923942), (-0.721292539786, 0.692550445435, 0.0105334029355)-128.049798043, 79.3158613959, -108.661386764
2given(-0.530440735426, 0.474142780219, -0.702724163642), (-0.553392448527, 0.434285177869, 0.710741290623), (0.642175539953, 0.765888378453, 0.0320244849637)-180.302636668, -29.4085544254, 33.4623895177
3given(-0.509159965824, -0.511671266722, 0.692061156267), (0.498069494874, 0.480602053328, 0.721767583515), (-0.701913746466, 0.712189708679, 0.0101445243106)-129.794128926, 79.2037783546, -107.59824944
4given(-0.525769240617, 0.488876231344, -0.696108278968), (-0.539288111253, 0.441288430587, 0.717239746592), (0.657825994229, 0.752505515898, 0.0316292563951)-180.32077433, -28.6951916661, 34.0420554219
5given(-0.56750153273, -0.505950667724, 0.649581351471), (0.472004817395, 0.446520150024, 0.760152095293), (-0.674650622697, 0.737993006371, -0.0145897170031)-134.166072628, 79.7658330186, -107.202405051
6given(-0.478035272622, 0.527086138694, -0.702611187305), (-0.523876031548, 0.470973402298, 0.709744994979), (0.705007930238, 0.707364302693, 0.0509858958572)-179.138387399, -28.992641634, 38.6617594699

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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.: 14 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-RQL / (2~{R})-2-[[6-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]amino]butan-1-ol


Mass: 501.372 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C21H22Cl2N10O / 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: 0.07 M ammonium sulfate, 0.855 M ammonium citrate, 0.07 M HEPES pH 7

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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: Jun 27, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.079→152.931 Å / Num. obs: 130045 / % possible obs: 96.1 % / Redundancy: 21 % / CC1/2: 0.999 / Net I/σ(I): 17.2
Reflection shellResolution: 3.079→3.215 Å / Num. unique obs: 6505 / CC1/2: 0.328

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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: 3.09→60.05 Å / SU ML: 0.414 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.5836
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2232 6373 4.95 %
Rwork0.2046 122315 -
obs0.2055 128688 90.07 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 121.07 Å2
Refinement stepCycle: LAST / Resolution: 3.09→60.05 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33683 0 172 0 33855
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005534558
X-RAY DIFFRACTIONf_angle_d0.864746742
X-RAY DIFFRACTIONf_chiral_restr0.0525168
X-RAY DIFFRACTIONf_plane_restr0.00585979
X-RAY DIFFRACTIONf_dihedral_angle_d12.013512969
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.05917459478
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.10866973879
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS1.05409239938
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.908379470896
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.622393944263
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.556148043146
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.09-3.120.2312130.3404224X-RAY DIFFRACTION5.03
3.12-3.160.3736670.37521125X-RAY DIFFRACTION25.42
3.16-3.20.38961250.36552434X-RAY DIFFRACTION54.12
3.2-3.240.36971710.35713200X-RAY DIFFRACTION71.21
3.24-3.280.32831680.33743508X-RAY DIFFRACTION77.8
3.28-3.320.36341980.32293754X-RAY DIFFRACTION83.46
3.32-3.370.32552050.3164076X-RAY DIFFRACTION90.64
3.37-3.420.3552120.30274293X-RAY DIFFRACTION95.3
3.42-3.480.28962370.29334402X-RAY DIFFRACTION97.44
3.48-3.530.31062140.28534480X-RAY DIFFRACTION99.81
3.53-3.590.29032400.27534491X-RAY DIFFRACTION100
3.59-3.660.28272130.26614510X-RAY DIFFRACTION100
3.66-3.730.28372410.26594513X-RAY DIFFRACTION100
3.73-3.810.27162540.26024499X-RAY DIFFRACTION100
3.81-3.890.26512460.24924465X-RAY DIFFRACTION100
3.89-3.980.26362550.23954507X-RAY DIFFRACTION100
3.98-4.080.21312180.22164547X-RAY DIFFRACTION100
4.08-4.190.21632530.20944471X-RAY DIFFRACTION100
4.19-4.310.21961980.19944550X-RAY DIFFRACTION100
4.31-4.450.19262420.19224508X-RAY DIFFRACTION100
4.45-4.610.19562430.18244529X-RAY DIFFRACTION100
4.61-4.790.20332540.18624518X-RAY DIFFRACTION99.98
4.79-5.010.20052280.17944550X-RAY DIFFRACTION100
5.01-5.280.21622370.19154510X-RAY DIFFRACTION100
5.28-5.610.22942080.20384590X-RAY DIFFRACTION100
5.61-6.040.23182270.20034569X-RAY DIFFRACTION100
6.04-6.650.24372490.20224561X-RAY DIFFRACTION100
6.65-7.610.21932770.18584553X-RAY DIFFRACTION100
7.61-9.580.16482530.1484612X-RAY DIFFRACTION100
9.58-60.050.15812270.14664766X-RAY DIFFRACTION99.26
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.9826652127110.0479600426423-0.3827474166760.739276186623-0.3646450873240.584118698601-0.0907708178751-0.33778814254-0.1088866827410.4357244076730.0842426301033-0.3187699365330.1823370128630.3201778013191.29152203088E-61.109762959560.133608029199-0.3564271378530.901032727049-0.08138650444261.10788708406-61.3378970555-3.3076785513930.9941542696
20.7968185149330.141491869662-0.2616363503091.11263076005-0.9326845330520.76492025731-0.01182138500020.04609748051770.0954995981115-0.0577963183376-0.03624312483960.203613357363-0.0353524167444-0.0308146420856-1.22918865518E-50.943126096739-0.000938786256936-0.09197461030770.675466154101-0.1093470834390.860722352698-89.247546720116.240218603724.8854527411
31.28851190819-0.466182489993-0.2785409171690.7024165318930.01053785934780.6862546622740.1960047267760.03501081659430.3146511121480.105131305586-0.0244674289875-0.31271474903-0.207027175970.22576302705-1.4545429553E-50.881870642138-0.0815151819512-0.1652206511360.744778581898-0.2311404455271.02111338954-63.674155512529.668191292821.6218548424
40.06379676424810.104256036404-0.2627551380250.201321140376-0.2687525917250.670513376647-0.0518044162248-0.06812477304660.07905810287530.109721612980.2506697178220.0342805994808-0.2318765450570.0911764028977-5.32616465378E-51.03329619966-0.0429975134222-0.06604796359280.926230186737-0.178313870531.07717127272-62.051508460131.2383158113-12.4569958187
50.651685032572-0.4321062083160.3082726036890.447483719705-0.4649602580761.078089424860.05735366804190.0665659562267-0.168753350419-0.369108211481-0.205235679430.129064858112-0.033139358570.099032947143.72405801065E-50.942832500097-0.05230576114340.09626719706870.889294376975-0.2593394497721.14144083348-51.986906630714.5903333132-12.9984209905
61.07001340879-0.911681570956-0.2799579391570.831348500579-0.09255111494711.14835224154-0.1735285263090.1274049563020.0562050517902-0.1381062039740.186351985884-0.3743077859970.04032220243570.3610057858922.66901450529E-50.9116375954440.0298320873685-0.0791913180621.03799838085-0.3185026875711.41417902447-46.11996808965.89304188914-3.85105661463
70.08658097123290.00314600404981-0.09745606098870.0300919712515-0.03453574063820.067951316130.203204378992-0.001149409015810.009236535943240.209965594338-0.256145795540.01029983235020.002632871453640.1673139384581.74669827119E-51.07207912374-0.09559059768030.1962728515050.906138022388-0.1777695800831.02546114759-61.439407743540.4777882261-42.2002873632
80.4654064112770.59202577653-0.5857988728671.11258624437-0.715686412610.781995956939-0.0749221310286-0.01675659123490.04827915148970.2266000337410.151564204377-0.450047431392-0.2108572132830.287157482121-8.1671261972E-60.917452584448-0.1254598819340.038402372620.913150470393-0.282531406771.3285083009-45.918291316843.3647020196-31.7485872027
90.239123821605-0.08228230676340.3655189164720.969473910501-0.6408637719730.750045885269-0.0595184319248-0.149498027539-0.4653314949160.17304296005-0.0421274491618-0.5070020794360.1709621387520.218220663961.98125757255E-50.831855535402-0.0133272718060.1435723886380.859799295658-0.2686817399181.33996676063-46.031606487924.2134914815-44.7329376452
100.0513961831206-0.0004770689143390.07696555552550.02074020971010.01520390089460.0812208671806-0.1261771393890.6011392440940.0608017832645-0.2775660012340.298472220878-0.21526279576-0.0362888364801-0.6084169060326.26033058949E-51.10341738256-0.03708864820180.03323233323440.930120639437-0.3222578750831.44109999095-50.344061912713.1770875733-54.0771551894
110.0625890448502-0.02722064416570.02579866178260.0488895872362-0.011633346827-0.0173651351844-0.2685309573090.832580015391.01936910561-0.804738991416-0.279177348927-0.563684230726-0.355425052722-0.3956031215780.000913155671731.2585360995-0.1010618299850.1212072296611.01477967811-0.01707077840131.27794119383-45.823367473133.1265961054-55.0602530783
121.72296121103-0.5056670748270.1727705030921.013157976790.2629117529371.03414116802-0.1753453088830.3051898513690.0686567689688-0.5124286900540.177588163268-0.203477971722-0.4007966782860.287894656286-7.37202751627E-61.34277776255-0.2985666221280.1605859664230.770643556743-0.04044022459540.652292113765-76.476956525366.1659736573-71.8349902851
131.269759855080.394677690164-0.3157148650740.0299383423539-0.261761854840.197981935569-0.296470399984-0.1578253889220.052840541619-0.1168788209150.176379454684-0.31231577631-0.2449725008490.2366775569081.46973083569E-51.02054455048-0.179428895663-0.03057671557220.771929116588-0.1761527015060.868158920685-70.794798845871.8540564396-43.8339390013
140.987986030692-0.188293282295-0.5609024587230.498282430958-0.410208121970.900762690349-0.125737896377-0.0779781890867-0.261895986489-0.3651842559650.0736700189379-0.3967350140370.00146910898550.11490078531-8.86181975481E-50.806098054917-0.129973445097-0.1272319745030.960383440678-0.1265319811620.788468061058-77.875539487557.7111067143-31.330109792
150.9576144797310.2201589487250.2037068769911.34271916557-0.6353330239671.58653395004-0.107031804476-0.3327547575850.311032504661-0.212790676308-0.01845730942360.18714981185-0.46089548687-0.38408488981-0.001203350146630.9830154770850.0760504830216-0.1976121226240.656320215882-0.2153900197740.673486186684-97.22445430277.5995974569-41.9334009681
161.51644753334-0.491105327869-0.7271740520.2694438161840.7752423136760.4424104672580.0160213090511-0.184488460601-0.204795845188-0.0513270954802-0.02033118237110.194017174370.152148507521-0.04192542465382.03083828238E-50.815330602930.0118818118522-0.1875120016150.984130025322-0.1382596250110.815735691428-121.68522339852.4946894019-48.2153852763
171.2171262669-0.650828104416-0.3508485168921.273873852691.654062355432.49491957426-0.01157970382130.105407700287-0.0480659765761-0.9922224325870.01406633750140.352018037114-0.809470302695-0.453085859701-0.003659481192321.332133763890.151533176027-0.3173274460360.766221332197-0.08051554947940.680595111047-113.34287272156.4487897286-71.4862062236
180.3352873174550.1600249444710.2141053076830.08123566154370.04972028010540.266627672432-0.0771561017180.0137921329268-0.492512430720.8032569247040.281841507961-0.5721310342140.5680043582030.2568208006870.0001592553554921.094632454760.1215531938760.02515609658550.9432014102920.001159935340290.861774805314-147.20773419836.7792823101-35.2467829386
191.5159275045-0.0431179706814-0.8829512862021.224121677910.6545673417570.949587411356-0.02449464582390.161569364196-0.1359144563560.008390184332480.04953295961540.2880868930160.0178561834697-0.08826234380867.84612205904E-50.7409103896020.106307276331-0.1258404638740.7381641909470.0209400452760.762198933633-151.20243407648.9501326564-44.1006529682
200.3417651863380.1402996747520.41489447410.587977956705-0.1504283771740.617393328898-0.231262330593-0.05904116216370.182572425324-0.353972034140.1965236652660.134980651914-0.449110611638-0.005930561466663.88407684008E-51.009039746530.121532258019-0.02707397050280.8108626023740.002586749923910.828980026967-153.81811928460.8882594007-45.709266841
210.05725836619080.007745824245030.09058409624330.01703227954270.06731961605550.151608202691-0.115033858247-0.7150861521880.727416672725-0.3335356916550.209237620845-0.699316168444-0.3656409754920.6491196579149.59882477397E-50.7928335398290.124514960921-0.2250819994010.776521221262-0.153696595660.908301862752-142.91768122357.8480053105-38.5299410298
220.552377396777-0.611483268998-0.4144606127581.091141762930.3142981642431.02558206802-0.1129703068720.0584216325692-0.0893656079741-0.0439222915518-0.0121273002271-0.03795331073870.2037659545110.103631427064-2.73714773834E-50.706385048730.0259080833705-0.08456177350550.731440739702-0.0475026106790.641644005746-149.28379497334.8122656598-57.6674307442
230.04842814551110.04524916540280.0259324633390.2499049612980.04363143481010.0733471698871-0.1510931981920.0221386056283-0.3885304766760.0803118198814-0.2055063215250.08659141117120.843035296120.304626805834-0.0002316417458440.9256329505960.141906996089-0.04286611667490.760632511797-0.03293844473090.803396907582-147.45101682620.7593092185-62.7708262938
240.0407851129774-0.09223838120030.0433308864617-0.00178526147743-0.06146376426320.09634875054630.0748787169003-0.585995826544-0.5608704266750.9107368072-0.3215198142260.9336186789290.49977727572-1.06080117297-0.001184632890830.8664333278420.0810390306840.1035991245011.03417049895-0.1921307136511.09149313219-160.57104707231.1164121414-50.9757421394
250.829953612392-0.561428270145-0.03135798778262.411161925740.02447540480012.21797714105-0.1009457245410.0231906667382-0.460875728-0.3984928063470.2999989621261.47095343512-0.109342993033-0.3443184287120.002064434666060.9200676422830.0882468575151-0.2230876326160.890648329640.2584416148431.58240786188-173.16123935718.9768346947-7.96518755423
260.992343649584-0.7580209030241.033534584453.09225574714-1.135339347830.735789864491-0.08422265695670.1297283771820.2285544076690.009042443061170.3087983753050.411538438976-0.486301057374-0.01845116344390.0324673764011.169840929660.148712752095-0.09849291280130.6273121548680.07944531692050.784974305952-155.42366440943.5485427463-8.78493846679
271.96614449792-0.3516737271510.100002593162.45162900147-0.5446083525430.220893259506-0.418142110004-0.3992005248790.1950813128340.995097859830.298377865953-0.221113374759-0.50475475621-0.0870271419904-0.01982965697531.364100960580.278260973705-0.01779511655640.634246104451-0.04350015032280.622251887551-147.2612940435.126111110914.4774061492
280.234512662340.169019599410.2021245035750.563604844549-0.5083681719130.526681488417-0.413032928570.1419637879070.2056413866790.3206977811650.112899674089-0.344793661401-0.3532059834420.3642064515370.0001421391383741.140876635680.141264084046-0.1271893374610.736935954226-0.05719584982910.858778180913-121.22313656612.267264128818.2461638724
290.2454457338420.0454799607241-0.09056752743910.152143662660.1951630768010.259136884586-0.06315277274160.1415657829850.2570736811410.142331575654-0.195185990773-0.270358409946-0.00938007070504-0.2201086490343.87718547047E-50.8887093059920.0421995943269-0.1276080690430.750565656434-0.1194420561220.92454466172-119.5695747274.7664315174319.5466444045
301.962100168691.749719726240.6955057965992.297835708580.1138770803490.9218660094270.0780634982437-0.1955561083850.04705182526150.2960400675690.150331295303-0.0781888941865-0.20330932486-0.0580453018232-6.46374473457E-50.8937292942430.04547725447080.04235554720110.5962542819610.003660010948350.601072543203-136.5479897650.4602186058049.55400553837
310.9956999548911.28568152242-0.1520629810953.07370838544-0.1236403007911.246286697140.02786087567890.0141240804215-0.1489824876030.0636493736475-0.01278283615760.646376368253-0.0187504140094-0.147360455383.41238719104E-50.8030070728210.05023664262050.04917691585860.5998647936620.06560094983910.693210689053-150.534602748-3.858874041937.93045105488
320.2158365383410.0661844604561-0.1380954230750.111307162353-0.1852048489440.221243599183-0.2069199870.359152471087-0.255955909480.0853108261540.182806029034-0.1313822114670.2507233296050.191499963535-4.41070796513E-50.9818766191960.0374945682788-0.1389269971670.765654707489-0.03621037946950.845480439059-98.8293450276-7.6527138355621.7587209027
330.0960263848973-0.08033387321790.08720434788310.1900211196990.06172888179210.1001378895440.00982002912412-0.297325725382-1.562237217410.774335120065-0.0486212754023-0.49855104390.4286012307680.331171305858-0.0002148066352741.297090054420.08348239747210.01203742527720.8150515325420.03662666396760.70851789551-106.241415165-14.19181252136.2639195026
341.15052854919-0.620528877851-0.05996775751521.41026869272-0.164265972881.35456725005-0.148811856528-0.2956874899720.1435459743910.333799036177-0.2041796180280.41465049499-0.117428049577-0.144394336545-4.06516714577E-51.10430295977-0.005773568271120.05441667097540.789773127197-0.1224440449620.589557663233-113.430251482-5.3502706379435.1180453852
350.8498603005560.1029480355580.2272084983510.6200569407270.6680939350691.1278630959-0.203346726292-0.009886648748810.0661381767418-0.0388285161814-0.1744550926960.3846267440780.312935696878-0.341256766131-5.25106186811E-51.01476813807-0.05268476275650.1602855718020.607173134377-0.03808877054990.643938765898-112.94950745-25.197402006521.0713845664
360.177086291973-0.06602797930980.103452931680.1944339303280.1301788062530.1793569513330.02923126972440.377513912085-0.3325017860930.3502665736770.0809592457932-0.2611845708990.1769547834510.4764299494297.60914082995E-51.22921794453-0.04704216058260.2670532832180.785105079136-0.055585695460.82692430424-110.204433813-34.74171843239.78449988326
370.05196651078740.1150775351420.03962533665030.157692749231-0.0948272455080.1183901755990.383085939905-0.422902687861-0.3089768709750.543683876802-0.568744419361-1.306040045180.7129207359921.81586239209-0.0006910519884921.36067675840.0282572629041-0.1241386428911.005334059950.06224140675180.850570598228-100.970982417-28.45670477226.9779336875
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 1 through 716 )AA1 - 7161 - 402
22chain 'A' and (resid 717 through 819 )AA717 - 819403 - 505
33chain 'A' and (resid 820 through 1140 )AA820 - 1140506 - 826
44chain 'B' and (resid 715 through 832 )BB715 - 8321 - 118
55chain 'B' and (resid 833 through 901 )BB833 - 901119 - 187
66chain 'B' and (resid 902 through 1043 )BB902 - 1043188 - 329
77chain 'C' and (resid 20 through 42 )CD20 - 421 - 23
88chain 'C' and (resid 43 through 150 )CD43 - 15024 - 131
99chain 'C' and (resid 151 through 218 )CD151 - 218132 - 199
1010chain 'C' and (resid 219 through 243 )CD219 - 243200 - 224
1111chain 'C' and (resid 244 through 267 )CD244 - 267225 - 248
1212chain 'D' and (resid 1 through 307 )DE1 - 3071 - 307
1313chain 'D' and (resid 308 through 761 )DE308 - 761308 - 448
1414chain 'D' and (resid 762 through 819 )DE762 - 819449 - 506
1515chain 'D' and (resid 820 through 1140 )DE820 - 1140507 - 827
1616chain 'E' and (resid 715 through 892 )EF715 - 8921 - 178
1717chain 'E' and (resid 894 through 1039 )EF894 - 1039180 - 325
1818chain 'F' and (resid 20 through 42 )FH20 - 421 - 23
1919chain 'F' and (resid 43 through 106 )FH43 - 10624 - 87
2020chain 'F' and (resid 107 through 135 )FH107 - 13588 - 116
2121chain 'F' and (resid 136 through 150 )FH136 - 150117 - 131
2222chain 'F' and (resid 151 through 218 )FH151 - 218132 - 199
2323chain 'F' and (resid 219 through 243 )FH219 - 243200 - 224
2424chain 'F' and (resid 244 through 267 )FH244 - 267225 - 248
2525chain 'G' and (resid 1 through 299 )GI1 - 2991 - 299
2626chain 'G' and (resid 300 through 795 )GI300 - 795300 - 481
2727chain 'G' and (resid 796 through 1140 )GI796 - 1140482 - 826
2828chain 'H' and (resid 715 through 768 )HJ715 - 7681 - 54
2929chain 'H' and (resid 769 through 808 )HJ769 - 80855 - 94
3030chain 'H' and (resid 809 through 901 )HJ809 - 90195 - 187
3131chain 'H' and (resid 902 through 1044 )HJ902 - 1044188 - 330
3232chain 'I' and (resid 20 through 42 )IL20 - 421 - 23
3333chain 'I' and (resid 43 through 63 )IL43 - 6324 - 44
3434chain 'I' and (resid 64 through 150 )IL64 - 15045 - 131
3535chain 'I' and (resid 151 through 218 )IL151 - 218132 - 199
3636chain 'I' and (resid 219 through 243 )IL219 - 243200 - 224
3737chain 'I' and (resid 244 through 267 )IL244 - 267225 - 248

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