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- PDB-8bus: Structure of DDB1 bound to DS59-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bus
TitleStructure of DDB1 bound to DS59-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 / RNA polymerase II CTD heptapeptide repeat Y1 kinase activity / RNA polymerase II CTD heptapeptide repeat S2 kinase activity / RNA polymerase II CTD heptapeptide repeat T4 kinase activity / RNA polymerase II CTD heptapeptide repeat S5 kinase activity ...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 / RNA polymerase II CTD heptapeptide repeat Y1 kinase activity / RNA polymerase II CTD heptapeptide repeat S2 kinase activity / RNA polymerase II CTD heptapeptide repeat T4 kinase activity / RNA polymerase II CTD heptapeptide repeat S5 kinase activity / RNA polymerase II CTD heptapeptide repeat S7 kinase activity / positive regulation by virus of viral protein levels in host cell / epigenetic programming in the zygotic pronuclei / spindle assembly involved in female meiosis / negative regulation of stem cell differentiation / Cul4-RING E3 ubiquitin ligase complex / UV-damage excision repair / cyclin-dependent protein serine/threonine kinase activator activity / positive regulation of DNA-templated transcription, elongation / [RNA-polymerase]-subunit kinase / biological process involved in interaction with symbiont / regulation of mitotic cell cycle phase transition / WD40-repeat domain binding / Cul4A-RING E3 ubiquitin ligase complex / regulation of cyclin-dependent protein serine/threonine kinase activity / Cul4B-RING E3 ubiquitin ligase complex / ubiquitin ligase complex scaffold activity / negative regulation of reproductive process / negative regulation of developmental process / cullin family protein binding / viral release from host cell / HIV elongation arrest and recovery / Pausing and recovery of HIV elongation / RNA polymerase II transcribes snRNA genes / ectopic germ cell programmed cell death / cyclin-dependent kinase / cyclin-dependent protein serine/threonine kinase activity / regulation of signal transduction / Formation of HIV elongation complex in the absence of HIV Tat / positive regulation of viral genome replication / proteasomal protein catabolic process / 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 / positive regulation of transcription elongation by RNA polymerase II / TP53 Regulates Transcription of DNA Repair Genes / Recognition of DNA damage by PCNA-containing replication complex / SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription / DNA Damage Recognition in GG-NER / regulation of circadian rhythm / Transcription-Coupled Nucleotide Excision Repair (TC-NER) / Dual Incision in GG-NER / Formation of TC-NER Pre-Incision Complex / Wnt signaling pathway / Formation of Incision Complex in GG-NER / mRNA processing / Dual incision in TC-NER / Gap-filling DNA repair synthesis and ligation in TC-NER / positive regulation of protein catabolic process / cellular response to UV / rhythmic process / Neddylation / site of double-strand break / ubiquitin-dependent protein catabolic process / protein-macromolecule adaptor activity / protein autophosphorylation / proteasome-mediated ubiquitin-dependent protein catabolic process / transcription by RNA polymerase II / damaged DNA binding / chromosome, telomeric region / protein kinase activity / protein ubiquitination / nuclear speck / cell division / protein serine kinase activity / DNA repair / DNA damage response / apoptotic process / protein-containing complex binding / negative regulation of apoptotic process / protein kinase binding / nucleolus / 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 / DNA polymerase; domain 1 - #910 / Cyclin, C-terminal domain / Cyclin_C / Cyclin/Cyclin-like subunit Ssn8 / Cleavage/polyadenylation specificity factor, A subunit, N-terminal / RSE1/DDB1/CPSF1 first beta-propeller / Cleavage/polyadenylation specificity factor, A subunit, C-terminal / : / CPSF A subunit region ...Cyclin-T2-like, C-terminal domain / DNA polymerase; domain 1 - #910 / Cyclin, C-terminal domain / Cyclin_C / Cyclin/Cyclin-like subunit Ssn8 / Cleavage/polyadenylation specificity factor, A subunit, N-terminal / RSE1/DDB1/CPSF1 first beta-propeller / 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 / : / YVTN repeat-like/Quinoprotein amine dehydrogenase / 7 Propeller / Methylamine Dehydrogenase; Chain H / DNA polymerase; domain 1 / Phosphorylase Kinase; domain 1 / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Phosphorylase Kinase; domain 1 / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 / WD40-repeat-containing domain superfamily / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain / WD40/YVTN repeat-like-containing domain superfamily / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily / 2-Layer Sandwich / Orthogonal Bundle / Mainly Beta / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
Chem-RMX / 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: 3.26 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
Revision 1.2Oct 16, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
D: DNA damage-binding protein 1
E: Cyclin-dependent kinase 12
F: Cyclin-K
A: DNA damage-binding protein 1
B: Cyclin-dependent kinase 12
C: 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)499,54326
Polymers496,5589
Non-polymers2,98517
Water00
1
D: DNA damage-binding protein 1
E: Cyclin-dependent kinase 12
F: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)166,5469
Polymers165,5193
Non-polymers1,0276
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: DNA damage-binding protein 1
B: Cyclin-dependent kinase 12
C: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)166,3547
Polymers165,5193
Non-polymers8354
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)166,64210
Polymers165,5193
Non-polymers1,1237
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.522, 249.522, 218.546
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_2chain "B"
d_2ens_2(chain "E" and (resid 715 through 1039 or resid 1101))
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 label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1METGLYE1 - 393
d_12ens_1LYSHISE396 - 827
d_21ens_1METGLYA1 - 393
d_22ens_1LYSHISA395 - 826
d_31ens_1METGLYI1 - 393
d_32ens_1LYSHISI395 - 826
d_11ens_2THRCYSF1 - 325
d_12ens_2D59D59G
d_21ens_2THRCYSB1 - 325
d_22ens_2D59D59C
d_31ens_2THRCYSJ1 - 325
d_32ens_2D59D59K
d_11ens_3THRHISH1 - 248
d_21ens_3THRHISD1 - 248
d_31ens_3THRHISL1 - 248

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(-0.478811495666, 0.508949172597, -0.715339284068), (-0.513983801778, 0.498061445767, 0.698394908165), (0.711730428693, 0.70207231533, 0.0231140848618)-178.962136384, -30.0177557058, 37.0818917724
2given(-0.506891571255, -0.496929632036, 0.704359195152), (0.556082890517, 0.435848089954, 0.707678077488), (-0.658659816495, 0.750398149843, 0.055406343021)-128.26380832, 83.6874305976, -104.157180798
3given(-0.514545467386, 0.496070898189, -0.699397330537), (-0.518834859917, 0.469276354265, 0.714555870078), (0.682681001733, 0.730543200158, 0.0159148539324)-180.986415238, -28.029454117, 32.0960149463
4given(-0.4688037205, -0.527044734973, 0.708834902486), (0.540125495743, 0.46392316941, 0.702167887142), (-0.698918822535, 0.712038721013, 0.0671813909108)-122.453076404, 80.0710907362, -106.065120127
5given(-0.544110907657, 0.485899501537, -0.683991955051), (-0.51628971937, 0.44870378049, 0.729458595841), (0.661353344168, 0.750044393206, 0.00672029601909)-183.576750794, -26.0074085408, 27.8501653622
6given(-0.463067107892, -0.524144464629, 0.714731721549), (0.524471263654, 0.488020253767, 0.697686265821), (-0.714491950403, 0.697931810503, 0.0489125821968)-121.839434346, 76.4607902761, -108.015323757

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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-RMX / 1,3-dimethyl-5-[[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]methyl]pyrazole-4-sulfonamide


Mass: 546.647 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C26H30N10O2S / Feature type: SUBJECT OF INVESTIGATION
Has ligand of interestY
Has protein modificationY

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3.93 Å3/Da / Density % sol: 68.68 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 1.40 M ammonium sulphate, 0.07 M HEPES, pH 7.0

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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: 3.253→216.091 Å / Num. obs: 102328 / % possible obs: 94.2 % / Redundancy: 20.8 % / CC1/2: 0.998 / Net I/σ(I): 12.4
Reflection shellResolution: 3.253→3.43 Å / Num. unique obs: 5114 / CC1/2: 0.379

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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: 3.26→60.4 Å / SU ML: 0.3515 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 24.5739
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2282 5017 4.93 %
Rwork0.2081 96820 -
obs0.2091 101837 83.17 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 129.83 Å2
Refinement stepCycle: LAST / Resolution: 3.26→60.4 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33683 0 187 0 33870
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.003634573
X-RAY DIFFRACTIONf_angle_d0.721946766
X-RAY DIFFRACTIONf_chiral_restr0.04925171
X-RAY DIFFRACTIONf_plane_restr0.00425982
X-RAY DIFFRACTIONf_dihedral_angle_d11.567612978
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2EX-RAY DIFFRACTIONTorsion NCS1.12673140323
ens_1d_3EX-RAY DIFFRACTIONTorsion NCS0.857611810165
ens_2d_2FX-RAY DIFFRACTIONTorsion NCS0.925417196028
ens_2d_3FX-RAY DIFFRACTIONTorsion NCS0.939800383156
ens_3d_2HX-RAY DIFFRACTIONTorsion NCS0.697008899398
ens_3d_3HX-RAY DIFFRACTIONTorsion NCS0.615390050509
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.26-3.290.305340.3882150X-RAY DIFFRACTION3.85
3.3-3.330.2958200.3454578X-RAY DIFFRACTION15
3.33-3.370.31570.3381395X-RAY DIFFRACTION35.84
3.37-3.420.28971000.31921880X-RAY DIFFRACTION48.79
3.42-3.460.30691070.32272181X-RAY DIFFRACTION56.72
3.46-3.510.30321020.31372512X-RAY DIFFRACTION64.54
3.51-3.560.32071430.30382713X-RAY DIFFRACTION70.82
3.56-3.610.31461640.29313008X-RAY DIFFRACTION78.38
3.61-3.670.28911660.29583168X-RAY DIFFRACTION82.48
3.67-3.730.30071770.28353516X-RAY DIFFRACTION90.21
3.73-3.790.3131820.28223707X-RAY DIFFRACTION96.5
3.79-3.860.31542320.27363802X-RAY DIFFRACTION99.26
3.86-3.940.2702970.27671920X-RAY DIFFRACTION49.99
3.94-4.020.2722180.25533854X-RAY DIFFRACTION100
4.02-4.10.24011950.23573867X-RAY DIFFRACTION100
4.1-4.20.2282100.22483875X-RAY DIFFRACTION100
4.2-4.30.20931790.21063882X-RAY DIFFRACTION100
4.3-4.420.21271930.20543855X-RAY DIFFRACTION100
4.42-4.550.21732160.19513874X-RAY DIFFRACTION100
4.55-4.70.21732040.19183882X-RAY DIFFRACTION100
4.7-4.870.21522130.19173846X-RAY DIFFRACTION100
4.87-5.060.23322130.19443855X-RAY DIFFRACTION99.98
5.06-5.290.22971790.20513917X-RAY DIFFRACTION100
5.29-5.570.23581750.21213929X-RAY DIFFRACTION100
5.57-5.920.24442030.21713913X-RAY DIFFRACTION100
5.92-6.370.26252260.213882X-RAY DIFFRACTION100
6.37-7.010.24421980.21113922X-RAY DIFFRACTION100
7.02-8.030.21972240.19263906X-RAY DIFFRACTION100
8.03-10.110.17342260.14943949X-RAY DIFFRACTION99.95
10.11-60.40.17151940.16264082X-RAY DIFFRACTION98.91
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
11.431122749650.578818655529-0.7504569706770.409605265188-0.636921642580.9229203636360.182814252927-0.714622884759-0.0976738021815-0.189421494662-0.2006674229660.08237858658750.1471264868160.753996923740.09266309874291.471692710210.0286733492103-0.430756919181.49118101553-0.09543295316971.43663113087-53.90439696114.605716967437.7032848716
21.503917601060.118378614049-0.6742743521691.871560780960.004626078998362.32821473487-0.212672967257-0.205385002755-0.3498780816030.2685996414810.125808276535-0.1942944861160.428691765710.2664615207850.05132136941581.342680489530.198566578482-0.2511196484751.115975695480.000793209017331.40101114172-58.5506629716-11.743052913124.4677943845
30.2692237813670.695246933696-0.7682420485662.23074387493-0.1565808236110.935660888282-0.039342973559-0.6318069797420.3142261268240.694591953367-0.00750439638606-0.452680680488-0.1251541360510.2550844342340.0610421884131.34397891532-0.0300053972537-0.2410104390891.25179626985-0.1202897811841.0961680129-73.3488471019.9300802404939.3523930952
41.64205211486-0.237292248288-0.4334762119923.05685140383-1.132748989070.9286775372230.131106637441-0.07100910209410.1155749137230.1757528471260.01018320545090.198179808681-0.135979633358-0.1416193766720.02400225894451.11829721722-0.0262367506478-0.04125009981470.84258452852-0.08850654364980.954805590977-88.952314588518.840224454822.3889614432
51.56961984524-1.056160965350.1581944294551.0567627683-0.1938321665092.061829254810.1549016730890.1604273768180.4806428545580.0352211479376-0.00869105682923-0.432563931166-0.3193044780990.2514521582740.0698551188361.22399458884-0.0886869120134-0.06327849172880.959780904351-0.1670016311961.2490652698-66.505555179731.224800112417.4417541362
61.58160672543-0.340632148848-0.1492993898981.136782868420.4810331987023.02338265175-0.112182068347-0.5833799896660.5067765778390.2738932004580.00521649491461-0.764815867068-0.7724345908650.02376891979160.02373355781261.42484738826-0.138966935059-0.3216809247611.52685774687-0.2888964542661.68943457001-44.001914556125.736026741232.7531420967
71.647595114870.309461165880.653131036531.22620159859-0.6861284010852.320441083040.0456683726064-0.03887364912360.4561025627370.1690601151560.2515087695480.309696505815-0.678206180530.1115697480850.05011847316941.34045984686-0.0400127306490.02109237313411.08052264241-0.1194565011971.2423954067-61.547445339534.1157598731-15.3357597011
81.95315559359-0.1662742179980.2194571645213.34301908456-1.541843534762.7031775985-0.07163142269330.144899144978-0.2719367056670.004560771128240.00793213512004-0.396319604939-0.08169161668380.3443748893460.02343465417011.26359636272-0.06994581678820.08193609363461.25799245289-0.2439485634331.26761103299-54.597429425815.6022692517-10.8872666774
92.95871284548-2.10523295042-0.5331833912492.22311908450.3518615965122.44530497629-0.231561751071-0.0180149688548-0.02989339939820.4197276987650.321325884489-0.5509338397250.1757176663870.6212862097860.05009814013371.25845105381-0.0169966897639-0.1116302105581.20573871296-0.2364759772931.45533082136-45.87722109495.68668624293-4.36250262798
102.26338805188-0.3649135580390.4930138336551.71859145585-0.6165845001462.626918433540.07425471007710.366217877340.2533358272780.118994706668-0.0216822599417-0.394977029875-0.2460698511570.4574917474040.06323128384241.1371683773-0.1426866745640.178136232861.07021547214-0.2150270447491.24125336726-51.072803008339.9294858762-39.3836755766
111.514883712190.497379934982-0.6933820609361.86992212581-0.6365416623011.682844928510.155916275325-0.2047414904770.5614861632120.2937852565660.09323931902230.0171510227198-0.6156845811160.3904459191220.05541361786821.19966325432-0.153416711022-0.000845975363851.05643846466-0.2086444494661.38437407958-45.482441596145.5662701568-28.1170022665
120.87914935199-0.8400555091630.3356463337112.26675627901-0.1377383640961.5491464459-0.00973216510185-0.0126816606667-0.360268951384-0.0375557899578-0.0317563824-0.6647403640690.1238702454190.2576260297780.06367466698141.16764966168-0.04146999540860.1714151617920.98388961774-0.1909705059371.41669832498-45.662814654424.1902799391-44.9405154762
131.24500924333-1.681386387650.6779108599213.04763893403-0.1711155150441.56628636493-0.2493935796060.593990329437-0.0895870500726-0.1967511573820.199739992018-1.30431483697-0.2591110695890.1276217220770.05288777536351.28828966238-0.005186291564120.01458831251471.24095748932-0.1730090354371.4576644184-47.847162922922.2268278435-54.6877013833
141.54607900763-0.353316159161-0.2211272149540.7133476913660.02044678988881.31743566469-0.1169735964230.2829155651710.130583813145-0.3592555549130.124674804488-0.206537269357-0.1920287395340.331289687722-0.005471422873451.3261662035-0.2173921928840.1010053396911.01033344254-0.06896182543150.990311426216-74.719923227967.0853073508-68.9565055636
152.07581612372-0.9760423747650.1190053898574.60929143048-0.02467472397511.93247074857-0.0538548435825-0.2451222910270.306847101066-0.1046614612260.0250504694351-0.481818400853-0.4685147985580.657443769328-0.01960806543271.29903820946-0.243871099855-0.05824930033960.942828853568-0.1952153545481.26818257811-75.162860771780.0473149149-39.0382522795
162.87176566219-0.566460964697-0.7488056788571.82664278047-0.04494206295742.63623168386-0.294065497703-0.400349648848-0.178194964415-0.337729212370.256093811989-0.1733124534570.1925143425710.1380400692770.02020633739750.951923707978-0.0966398201178-0.1048423168971.03238687474-0.1312020183150.988083053715-75.705677065259.6815935985-32.4299025102
171.348774416310.1895057778810.236448923141.46774255037-0.5241140238672.28908107567-0.071604644887-0.1600140958510.3659722916980.009929071736570.008167147501690.139557812033-0.480009996161-0.534992834293-0.07452225846741.057460443840.00587077672126-0.08754128775620.885032701324-0.1816738434511.01931554673-97.044079838377.2574219957-41.6338108163
182.324361881890.241203505821-0.03177822424730.8774489126221.078856382441.9525680139-0.147419553209-0.4831272713330.055271738881-0.03648368063610.1582197929110.058772792776-0.03627577102460.182113252582-0.08167146541411.07427411785-0.025943193632-0.1065980839921.18514491455-0.06421470637751.12743793058-122.64062576653.9710376061-41.8786324666
192.05896406973-0.0901248942977-2.088694068914.021772613591.051822065824.394109445730.2582096906220.761564415330.473942647578-0.6269674469670.08708234879990.381010628925-0.466469567011-0.15930613338-0.04029053504111.201132410790.0081987292404-0.1452779818151.030771222560.003015342072481.12157160717-119.37337820552.5144231442-63.1515828438
202.31187282883-1.05778781003-0.2324629470823.032720903591.436067977522.744447658710.1434170801180.4373205722430.0819395882533-1.00087057950.213525715002-0.102251256169-0.4765245198060.183060201709-0.01700820940481.34309145983-0.0914412342117-0.09524447737091.00491260581-0.01213509394571.06722887834-111.24552755255.7320743994-72.6197695919
211.688465648370.154939040456-0.7697658049812.25008028459-0.3620131973932.96073104092-0.2915846153270.0442884562512-0.2498344989860.1101439750020.09339215833420.1315269053150.120503649372-0.389367348015-0.1012711672960.7400860011710.0389802086495-0.1296491747010.769971188330.02065205086330.88748323508-150.0219049945.7384684495-42.3293962283
222.117468631590.07705682204710.2842517419172.06953329148-0.1921768574061.58238559061-0.344499929569-0.1954838456881.22476262281-0.1497620175780.0911110382052-0.280438578623-0.621549361046-0.423426367937-0.09277916605281.14181545210.133201296594-0.05350362987341.00050869473-0.04553604132751.11620407386-149.64250341859.8467912055-43.7474907944
231.138363556040.0411539361391-0.04550537222022.525634258591.213123267122.0402381097-0.05954492926850.433517598173-0.100713448384-0.1313292864790.01057426302290.1092031800630.327074585790.0944432207954-0.09737111829080.91397387036-0.015382943194-0.1172971550420.930391945761-0.01159489231320.965609190065-148.81568150735.0283610711-58.1889162306
242.85080191441-1.68841593747-0.1108745471361.366127225130.3970616970570.381271635664-0.320229123733-0.375655416175-0.4960874212360.472301099181-0.4417238626651.051459407310.407593447932-0.313965418126-0.1157779735221.415847317150.198055597451-0.1427790346941.13367114963-0.1434087004541.19995267255-150.27191974720.0491398152-66.9240317338
251.808694304920.543163755971-0.9944781516773.186631128850.6927392663084.571989947040.7629078833680.164983318702-0.3030737931990.201770216085-0.5875224584790.259589605929-0.0663332027465-0.744376485272-0.08078184744981.1036212906-0.00956948336565-0.07104768498471.17470206170.03167084674541.05157101955-155.17073894428.6347193881-53.8424932255
261.22001429047-0.08314039733230.1227902764671.683250415730.1178412833242.76771596764-0.0545103229795-0.0686267985644-0.119326858260.04642013824460.08643055688830.87451767158-0.111662760185-0.496070993142-0.09349697449141.165674685520.09938824581820.004493559876821.144467511140.1493265081351.43143706154-172.62346711518.1196596621-5.5719335927
271.326207083730.6543908998610.003501103882761.80491408474-0.00110198173541.42523942467-0.226240947470.1026750253570.5117590316080.09182993421770.2464357927420.378726294209-0.455481546932-0.171808359453-0.05443480066111.354715012750.21187348248-0.0572777131920.8906516321760.1065139465811.15174790909-158.57602663540.779214176-11.6000436842
281.89528106450.1422930218440.6824144613711.60514810877-0.2532567610460.752079077972-0.127998931985-0.6594900260550.1946747570530.7190956421330.06852212259730.0701429691812-0.362307284735-0.0663939121168-0.1095491694951.532646547030.174469974140.04481075817120.867104388567-0.06410051059220.978291709508-146.43535249434.942552776313.9008758658
291.29823667987-0.6546114268780.1150139679082.36846161972-0.3763034156720.857545034522-0.0437483435220.1580936286360.1316304370120.6332519212280.206771039976-0.139865983443-0.3403063360410.120272788944-0.04378036011431.284695411230.00918265458311-0.01479883532820.939941120425-0.05673282718981.04377434634-121.5126154388.1107824892115.5026398391
303.26817147780.257873867461.428903903043.257835228010.3874194353252.84177876108-0.0634847400297-0.168174843574-0.00808333796569-0.022446443279-0.06110524262080.00993346597920.20896836440.098350731577-0.008382237956710.8936645450470.002317681857770.1200187067460.606032829704-0.01393115205040.699231475627-131.5185078332.5639517933910.1042375373
312.11541910335-0.183420024462-0.1367507951684.51591035094-1.299218032312.65434877108-0.106503963221-0.2288083385270.04280755640740.215077879519-0.08092756883940.488276822758-0.294210568043-0.136841323354-0.06408360096040.938459198510.01494381133160.01947073039620.6664630808930.01175920388910.819793123066-149.41407467-3.930556843668.47968753665
323.39549595180.7998284698090.9987239257222.142112869330.4664785360732.889820324-0.4470594188690.3236301513320.272198775042-0.1614502045550.0388331749267-0.3096183437180.136307067930.5094843463620.004176067435411.19022740748-0.0401993968629-0.06578351381390.9805279124250.01950619180891.08096396789-98.4694532231-7.9084123538521.227658864
332.78976977723-0.02720755135120.6687359442752.006198335710.2158316597371.80968556630.0699057913609-0.293327795224-0.5358569404440.4238390450930.0170182115508-0.2216406159770.07319609466260.190858039037-0.01908850432271.143007287220.1001279241520.07715955129370.7424152008730.03993110600390.64221463611-109.635039228-9.9495679773931.8628353236
342.25453374241-0.1585631243350.5608662038062.430589426960.4387019946893.080366834230.639772448017-0.668752661799-0.9237950390871.19565117814-0.6675398836350.9947271480390.233271297729-0.5320107536760.01126531811171.56899192047-0.2099632694780.2758398325081.43317349824-0.05062485410830.803920260461-120.95624153-8.1725626147438.6874068023
351.76781680486-0.2382050446780.162128870371.267147300060.002699911484822.359917308130.66665884675-0.9333385168280.5972015050490.66268611998-0.414095615337-0.175074027858-0.5986485596860.768053302153-0.01099241230131.41503937669-0.159493158233-0.1598242178471.13424750178-0.1735327412250.696350614927-111.576423894-0.5418674413738.1362532575
360.9128109939440.260779299924-0.009642195582812.67936391611.05409647081.130591540020.002069517795040.3551547135440.0253312071143-0.0560570588711-0.4406913049541.727254069090.24791659962-0.477493377503-0.01037869703861.07176241258-0.01780868377460.03413702110050.8037130749329.30728213685E-51.11813388512-117.441605645-20.683810753517.1022974992
372.039727064590.2016664006950.3574440818833.702231387760.2098961668422.01743032925-0.511781684474-1.3441991606-0.517536808985-0.08662830053630.1936008534620.8172835038050.568316575455-0.172424401934-0.05437326433421.31494923768-0.02562906547860.1899954145270.843394658714-0.01773271196290.951486183859-114.000940768-30.998358313325.1285878974
380.9205902186470.6661407677240.3203123927772.161700433571.000759220081.47086141558-0.2592577403510.359590689596-0.595795525602-0.05252715589680.072113743688-0.07953240665460.5150023655890.318213045324-0.05163081994691.16874444625-0.02719014018260.1968496387590.732243489251-0.06516812788871.05617134621-108.41906758-31.246285087914.6250349566
394.016941822160.77063656760.8309664274893.229830296270.9409626385053.217452642560.0885457098335-0.448329269314-0.170621232730.0231084367548-0.173446430778-0.9686040548481.262081457030.423630745724-0.03238201560421.307588802620.02963813486370.06875831646530.988591245810.04340160494591.15279609588-103.146734078-28.281237875820.70457736
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'D' and (resid 1 through 75 )DA1 - 751 - 75
22chain 'D' and (resid 76 through 307 )DA76 - 30776 - 307
33chain 'D' and (resid 308 through 719 )DA308 - 719308 - 405
44chain 'D' and (resid 720 through 856 )DA720 - 856406 - 542
55chain 'D' and (resid 857 through 1061 )DA857 - 1061543 - 747
66chain 'D' and (resid 1062 through 1140 )DA1062 - 1140748 - 826
77chain 'E' and (resid 715 through 808 )EB715 - 8081 - 94
88chain 'E' and (resid 809 through 901 )EB809 - 90195 - 187
99chain 'E' and (resid 902 through 1043 )EB902 - 1043188 - 329
1010chain 'F' and (resid 20 through 83 )FD20 - 831 - 64
1111chain 'F' and (resid 84 through 150 )FD84 - 15065 - 131
1212chain 'F' and (resid 151 through 218 )FD151 - 218132 - 199
1313chain 'F' and (resid 219 through 267 )FD219 - 267200 - 248
1414chain 'A' and (resid 1 through 365 )AE1 - 3651 - 365
1515chain 'A' and (resid 366 through 719 )AE366 - 719366 - 406
1616chain 'A' and (resid 720 through 819 )AE720 - 819407 - 506
1717chain 'A' and (resid 820 through 1140 )AE820 - 1140507 - 827
1818chain 'B' and (resid 715 through 832 )BF715 - 8321 - 118
1919chain 'B' and (resid 833 through 931 )BF833 - 931119 - 217
2020chain 'B' and (resid 932 through 1039 )BF932 - 1039218 - 325
2121chain 'C' and (resid 20 through 106 )CH20 - 1061 - 87
2222chain 'C' and (resid 107 through 150 )CH107 - 15088 - 131
2323chain 'C' and (resid 151 through 217 )CH151 - 217132 - 198
2424chain 'C' and (resid 218 through 233 )CH218 - 233199 - 214
2525chain 'C' and (resid 234 through 267 )CH234 - 267215 - 248
2626chain 'G' and (resid 1 through 269 )GI1 - 2691 - 269
2727chain 'G' and (resid 270 through 795 )GI270 - 795270 - 481
2828chain 'G' and (resid 796 through 1140 )GI796 - 1140482 - 826
2929chain 'H' and (resid 715 through 794 )HJ715 - 7941 - 80
3030chain 'H' and (resid 795 through 890 )HJ795 - 89081 - 176
3131chain 'H' and (resid 891 through 1044 )HJ891 - 1044177 - 330
3232chain 'I' and (resid 20 through 42 )IL20 - 421 - 23
3333chain 'I' and (resid 43 through 106 )IL43 - 10624 - 87
3434chain 'I' and (resid 107 through 123 )IL107 - 12388 - 104
3535chain 'I' and (resid 124 through 150 )IL124 - 150105 - 131
3636chain 'I' and (resid 151 through 174 )IL151 - 174132 - 155
3737chain 'I' and (resid 175 through 194 )IL175 - 194156 - 175
3838chain 'I' and (resid 195 through 234 )IL195 - 234176 - 215
3939chain 'I' and (resid 235 through 267 )IL235 - 267216 - 248

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