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- PDB-8bup: Structure of DDB1 bound to DS30-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bup
TitleStructure of DDB1 bound to DS30-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-RWN / 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: 3.41 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)503,22369
Polymers496,5589
Non-polymers6,66560
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)166,97215
Polymers165,5193
Non-polymers1,45312
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)168,02926
Polymers165,5193
Non-polymers2,51023
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)168,22128
Polymers165,5193
Non-polymers2,70225
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)248.058, 248.058, 221.169
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_2chain "E"
d_3ens_2(chain "H" and (resid 715 through 1027 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_2THRTHRLYSLYSBB715 - 10277 - 319
d_12ens_2RWNRWNRWNRWNBP1101
d_21ens_2THRTHRLYSLYSEE715 - 10277 - 319
d_22ens_2RWNRWNRWNRWNEIA1101
d_31ens_2THRTHRLYSLYSHH715 - 10277 - 319
d_32ens_2RWNRWNRWNRWNHEB1101
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(-0.476886265876, -0.523483709538, 0.7060766922), (0.5101050834, 0.489357094224, 0.707334742694), (-0.715801853384, 0.697491534129, 0.0336640239684)-126.728229312, 80.1292593803, -107.587431072
2given(-0.511871719106, 0.512730703543, -0.689271041625), (-0.542245885455, 0.429476382558, 0.722163026284), (0.666300790099, 0.743409216024, 0.0581893000871)-178.797700453, -27.8985090583, 34.2737523568
3given(-0.504877779935, -0.527124575187, 0.683548176474), (0.505415453353, 0.461424421848, 0.729138342453), (-0.699752561153, 0.713601559104, 0.033453968431)-128.200752928, 80.1765375603, -106.736885088
4given(-0.514638825228, 0.51362180038, -0.686541714496), (-0.535109607097, 0.43323136986, 0.725236712089), (0.669928793201, 0.740610036621, 0.0518862765614)-179.132410438, -27.5021481392, 34.1646709306
5given(-0.54216601245, -0.518407290192, 0.661294107353), (0.491843904957, 0.442300525511, 0.749973211714), (-0.681282311601, 0.731863461725, 0.0151751537452)-130.94000072, 80.2893250566, -106.679953958
6given(-0.488212665398, 0.527559744555, -0.695218749222), (-0.530913599187, 0.452712872932, 0.716367088077), (0.69266091527, 0.718840573845, 0.0590684844134)-178.598194417, -28.2595804867, 36.3345650496

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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.: 57 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-RWN / (2~{R})-2-[[6-[3-(3-methylphenyl)propylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol


Mass: 396.529 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C22H32N6O / Feature type: SUBJECT OF INVESTIGATION
Has ligand of interestY

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3.93 Å3/Da / Density % sol: 68.68 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 1.44 M ammonium sulphate, 2.143 %v/v PEG 200, 0.07 M HEPES pH 7.5

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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: 3.408→214.825 Å / Num. obs: 92873 / % possible obs: 96 % / Redundancy: 21 % / CC1/2: 0.999 / Net I/σ(I): 13.6
Reflection shellResolution: 3.408→3.586 Å / Num. unique obs: 4648 / CC1/2: 0.372

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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: 3.41→57.53 Å / SU ML: 0.322 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 23.602
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2228 4610 4.97 %
Rwork0.2003 88190 -
obs0.2014 92800 86.64 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 150.58 Å2
Refinement stepCycle: LAST / Resolution: 3.41→57.53 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33312 0 372 0 33684
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005934314
X-RAY DIFFRACTIONf_angle_d0.876646409
X-RAY DIFFRACTIONf_chiral_restr0.05495122
X-RAY DIFFRACTIONf_plane_restr0.00545902
X-RAY DIFFRACTIONf_dihedral_angle_d12.056212810
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.04671266046
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.05285818756
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.966598738946
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.895967791065
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.868444618701
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.650460543478
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.41-3.450.570.3312174X-RAY DIFFRACTION5.11
3.45-3.490.4052320.3602645X-RAY DIFFRACTION19.23
3.49-3.530.2953830.33511339X-RAY DIFFRACTION40.25
3.53-3.570.3266990.32221762X-RAY DIFFRACTION52.57
3.57-3.620.3299880.30442090X-RAY DIFFRACTION62.26
3.62-3.670.31641150.30932328X-RAY DIFFRACTION68.35
3.67-3.720.30171330.29312588X-RAY DIFFRACTION77.04
3.72-3.780.31851540.28532822X-RAY DIFFRACTION83.64
3.78-3.840.30371850.28413061X-RAY DIFFRACTION91.69
3.84-3.90.2921630.28273271X-RAY DIFFRACTION96.95
3.9-3.970.28411760.27273341X-RAY DIFFRACTION99.94
3.97-4.040.24341600.263385X-RAY DIFFRACTION100
4.04-4.120.23821900.24333385X-RAY DIFFRACTION100
4.12-4.20.23141730.22763401X-RAY DIFFRACTION100
4.2-4.290.20191680.21153351X-RAY DIFFRACTION100
4.29-4.390.21571540.2053400X-RAY DIFFRACTION100
4.39-4.50.20822220.19753342X-RAY DIFFRACTION100
4.5-4.620.21911580.19533402X-RAY DIFFRACTION100
4.63-4.760.20091970.19313355X-RAY DIFFRACTION100
4.76-4.910.20311660.18673411X-RAY DIFFRACTION100
4.91-5.090.2251990.20233358X-RAY DIFFRACTION100
5.09-5.290.20621370.20443431X-RAY DIFFRACTION100
5.29-5.530.25241560.20693454X-RAY DIFFRACTION100
5.53-5.830.21281710.20643405X-RAY DIFFRACTION100
5.83-6.190.20671910.21413394X-RAY DIFFRACTION100
6.19-6.670.2621790.21663401X-RAY DIFFRACTION100
6.67-7.340.25082050.19983413X-RAY DIFFRACTION100
7.34-8.40.18921870.17963423X-RAY DIFFRACTION100
8.4-10.570.18311940.13663473X-RAY DIFFRACTION99.86
10.57-57.530.20591680.16263585X-RAY DIFFRACTION99.08
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)
12.4389176751.11157606513-1.053437122271.42580082556-0.5499537862631.24638320023-0.217394296098-0.339427486496-0.4696665665190.324449615970.0720564006664-0.3430755629950.2177210482320.318282916376-0.0112209267311.549417506010.247019560513-0.3851607227681.27263928599-0.01842878614821.53494969393-57.0658356859-8.2498933462127.2105949224
21.413903635710.3686355785470.6929256962652.110613865950.3707343123620.799208577250.0431805411675-0.7390392513560.01121693872660.5073292097290.0810022705422-0.1882650715050.1861659123970.141381348846-0.008765465081361.647541482650.0724000260545-0.1689393329791.43830436669-0.1049784313841.29495171695-72.93774778589.4545508532439.2245235721
32.610946844871.37089183958-0.7723145179533.1843406396-1.556643845631.181810892480.0260798672742-0.0842032794615-0.1310186625950.2022426424890.147715123605-0.103312861862-0.01530583387970.07579795896560.001118780219831.425455108520.0109393283266-0.08524866866071.04003684881-0.08649593917871.10860197506-88.537531921218.484225162122.338047708
42.31221957037-0.7046351209860.02835288375850.618141173854-0.1140527645411.671921733670.0135543551545-0.2213765306510.5401485663160.2621241727110.0235021267069-0.464319478395-0.2073004500690.4293121925350.06334596087731.507559008-0.0666397499529-0.265124324491.11597386638-0.2107715976131.45562595965-59.829192217929.318498756121.6270815269
51.266685415850.261989821004-0.8440213455780.3849759913380.4940005762111.733851653330.4242159152980.2811764582290.248292064110.02944083229420.105665143333-0.441734847166-0.775813739726-0.0684795424448-0.01996225164371.52511716484-0.092481543666-0.05471597009491.18887302061-0.06757546594431.54998679908-61.681333476634.1295629822-15.2585727242
61.61068079882-1.016554026820.5409191707862.36880232221-0.1799999067110.301293404921-0.0444070127440.104031937755-0.3603509765470.0892801126107-0.0744127902899-0.342184276626-0.1855322728980.0980466775781-0.03966660664451.53458661451-0.0773461578767-0.07532770547781.28044159914-0.2250933575681.48266560531-58.363620413215.0245292929-9.86861999251
74.0219654248-0.576820250226-1.744958321922.28201942841-0.4400517560452.01305913605-0.005811281254850.5336460255970.139063048163-0.1050919399830.23426982076-0.6476274999250.1408685396210.631999936549-0.0513228413831.37780332068-0.030292450261-0.1461358271941.40343970965-0.2386000959911.74933234881-41.99104134336.71536514865-7.9041588573
82.47171325782-0.7189395560581.322071496644.226673186390.7411439356421.941402559270.08586704910190.5014448022610.1599322216510.126326817440.0473894858082-0.08683282441660.6510609174890.693092822326-0.1383186836871.44918219561-0.06422068727850.07688363668081.3281635117-0.05315649573671.32119781964-61.047672962940.4011497479-42.4322488993
91.766041420790.0148420890517-0.2867738602932.48115669630.3621706507412.78953585918-0.311226342188-0.09403621154160.3653424032740.01508119586710.0754403659408-0.834993899817-0.05907113255920.4721076146460.002820243805441.22732951264-0.193664857807-0.01609080774551.25375496531-0.1800920631021.54370231673-45.14202675141.0902347322-33.6309146731
100.7415726337690.3611381520640.3696907695361.42632538793-0.1503266953351.324894524830.116154300523-0.444190669155-8.25581765222E-60.700079434767-0.38154345757-0.7726270375090.04254717922640.450504555323-0.07785811827361.74754411522-0.0861916825418-0.098211999971.08212887059-0.2078403502551.5316958072-46.635994936649.1222177305-26.9615465577
110.949560998068-0.8710482998830.1605054715361.712930637360.3369568794811.08296112392-0.05728455364530.161620820256-0.668401752813-0.00365966363741-0.108842804608-0.564602336578-0.01961189590570.434453152836-0.01415764089931.31931960403-0.01252858235980.1526281164591.21359044008-0.1572654920241.65672220589-45.965422175823.9342962342-44.7374347682
120.998967277958-0.7874525747740.5316058367042.409131655410.3158959156380.512996470186-0.3659364334610.9342594520690.00364843002605-1.27356935042-0.2185767785720.0353700815040.822862357216-0.5845730110680.006696209863911.54771012665-0.0181744052130.02178538816681.26572775909-0.3169297128381.56840576249-49.863322282113.2354214677-54.3206758984
130.669790865570.587690538645-0.7056113228672.65469472718-1.155495682521.416227767590.2772574382420.8271407433571.5477883466-0.665955580065-0.35394476122-3.07877650279-0.095924824640.682565471287-0.03743451896071.77631713890.003959531840340.1374574793541.491238875860.07006859572032.55794519023-45.48864714932.7273105124-55.2845707136
141.83318608501-0.6044957790480.02462377339860.537828977401-0.08997092493231.13383612139-0.02419768399610.3531049684920.0968923870978-0.3430676852640.121502476352-0.264597309282-0.2115945581940.30012542324-0.05184202018231.4914628319-0.2097356731380.1122298900391.18362352652-0.0180061743931.12520000651-74.343044746767.116877472-68.8487596365
151.10131219528-0.722961759999-0.3932156825862.138565178260.9207307962941.53033839756-0.00638510829135-0.2129915758460.0715134175323-0.4084412122410.1533283745360.05243144149790.01131858924230.257747100137-0.036014523121.22651676925-0.138445068984-0.1405349153371.16443358221-0.1729297153141.11067171743-75.314240415665.7030502901-34.2670562393
161.353290975910.04232400160840.4525233491450.969074001239-1.080031688252.78351003013-0.0149012174541-0.1037088642830.354613544596-0.01801692715510.0135679281240.13943537283-0.548891221358-0.325340688068-0.09406457106841.32976919054-0.0259896582482-0.07768764761821.0286916259-0.152488022921.18335173347-96.854040661977.1142473801-41.5781577527
173.7553696681-0.742329348751-1.949027665272.12154546140.5244723992442.69008292260.030411773639-0.0607161665972-0.199374712611-0.00894015496480.06086642417720.2307265514860.1273453078440.0380996159605-0.04505504038741.23366805134-0.0269495321728-0.2323311896191.14596577356-0.06211362562541.25597309579-120.68588306652.021575908-47.8647908302
183.594282837780.7250009056930.519861755563.386394910620.09655241946063.353025583070.03697361925860.278774229415-0.194788538574-0.6052537769290.2362720595220.347645209899-0.272211472971-0.311391437283-0.05541713608631.50010465840.0788563086436-0.2118326821461.10394165491-0.02374964653531.04895073617-114.84790906456.671419009-72.9899719368
192.84674052649-0.510664896901-2.098752521242.926895472480.2707136243824.17750526821-0.180323843495-0.240469883241-0.1062471948130.4045539431380.4082763837290.286763172452-0.03624648573350.24135268560.006834045874491.037993531490.0462049752007-0.05513154262521.3728607970.1341346929521.25793808886-146.87859444236.2548240904-36.1678349804
200.8380680350790.251137212954-0.8280986353251.15059509137-0.6264913323561.25600193613-0.1667441338470.541419534827-0.0240390101939-0.1548332339170.1023240331310.31502348307-0.151754576559-0.680748785843-0.07159100236921.058947731430.0998861226942-0.1463613585940.92345291049-0.05929196384721.28301970464-151.60829221147.0704881167-47.4543457179
211.98213106175-0.623625176510.6041303089662.435191481720.07847703214342.10090986930.02582456673940.05264557365630.2498076768840.2035443012930.0839918926144-0.00979914204974-0.463567734134-0.316263407598-0.06879805667421.17432085520.0807542134225-0.07398571660961.073276558860.07106901784931.07017334283-148.54824909456.7490714436-42.8158696571
220.6098185764290.687151973641.358743896381.643990447371.552739786942.522874312180.07714579090950.2639722354060.143460462526-0.07065442991010.00981263605682-0.1669439937230.2818997397670.119038607045-0.07612553897931.0580063293-0.0127276448367-0.06318471882591.168000524280.04211512981361.21919021456-146.94068198136.5976603652-61.1690435211
230.815604725307-0.155351296026-0.111703450511.29120583260.2915838455472.57563295744-0.157795026727-0.418153220829-0.4654137031740.5749852473210.180886742604-0.573704824964-0.0266479792420.180774383701-0.0637822112071.166190650970.106244375372-0.1507915481860.9652912923350.01281295414871.09712605551-149.94198854131.0794329031-53.5612956657
240.0826012023028-0.251682632163-0.4109739406031.702774674910.7928867834071.804611347380.1581680836660.610789455417-0.2344495809980.291538609858-0.3446895502070.4382750195440.8986322690740.184887166649-0.1241978652681.31052191450.119025320024-0.04010192105121.177552934370.02476555962121.16271284135-146.63350107420.9665073336-63.8796228841
252.035887243990.0163904031013-2.318942473023.690856936392.131746695974.014695804420.1389493486380.528481307278-0.8576206593080.0918797120969-0.8458227222872.46857749626-0.824954134741-1.67809935985-0.09952405001941.51027463030.20102166369-0.243516145981.51446640925-0.02022597574411.56179821481-159.97450070430.833046046-52.3401627839
261.83611508583-0.4185597390920.8724641822432.933506257990.4879329702333.33174809019-0.0210728568846-0.320825050531-0.1963414979150.09216174390160.01662830562550.731660350098-0.149958126401-0.392495966588-0.02369915981631.130335174410.05034236221620.1686814752071.211334181250.181927880411.46742613439-172.65650554417.2446840071-1.84883618185
271.41499751774-0.09565138165260.07722077302432.239182506240.3268389769212.948787699720.1242673986880.2519461434220.3246710245360.04977243849920.1149537466160.462527554549-0.199453603879-0.6958137106730.00504926253991.307027626660.143667816055-0.0474703658731.195713505640.2542864422151.52156557522-172.21771838428.2034195372-21.2833819831
282.070906185170.4326254867360.3769920445662.095616836750.3063519180663.076067479340.0415061156140.09176508685230.1670839480510.3616194168590.0639156240225-0.00226000757216-0.74427366915-0.0676222806169-0.07085092595571.516981238990.0937534279721-0.03339986047810.8456100946110.05379476900911.22387855628-148.01609429245.6115283295-7.07115929459
292.195378820580.465026139049-0.5310883971831.26831960204-0.5335908815071.20726009107-0.0373798819388-0.5318460470480.1403090547660.762113356750.02052454599740.123449113637-0.40095655969-0.0408456747134-0.09294691960811.683247141160.09874834524430.04862444583891.07065382027-0.03479396255251.09927407982-146.32303177734.007619503715.0359866876
301.577322928880.4811924506860.4274781916151.805689605670.4204740199391.04014190257-0.4040860542950.161775288980.08529566423620.254092061560.333342930627-0.3450238519810.03979493682960.0103403546507-0.02976173245031.571012207150.0625172742402-0.1049108962371.17873052352-0.04614163904811.30238474677-119.5286326079.1352619009417.1115732359
314.456837067371.13417004616-0.34656042852.210356489211.080751449753.640624658430.139740754402-0.2463919163350.06149965386190.4206803055730.2832085981490.528455956468-0.409923204076-0.178297357947-0.04192137496351.36550878661-0.05906718143270.1431658961760.883084293370.0312003954630.984398195312-135.6753096880.3748136731576.15851060565
323.3391843130.469231074877-0.564844576823.07486311089-1.207622155661.99030965145-0.110398414179-0.215403103183-0.1045008750060.3007138811380.01543411942490.5739015674820.0271986731674-0.0695098888575-0.01635078991331.24442721245-0.01812422412080.08638297718260.9217566059930.0762722431161.09498516708-149.399419281-7.1381942391510.0164241866
332.901625985781.591695493460.5056460096891.634869045471.096382659782.91284020543-0.1939182570970.0936571409151-0.5535491204760.1374678671910.285531852966-0.1107220546130.0642090588606-0.0675391128812-0.02528978881441.539283720610.149833013921-0.07805452292791.152870805210.0854268620041.29640842091-98.0393250306-8.0439097603120.5416818077
343.77025763335-0.2320002509260.1719587407171.231988166110.634603667212.419018077440.08108446847-0.900158760595-0.001477601852590.58567346028-0.286918785487-0.1427311745050.3178159474080.0445086333186-0.02013891503231.727447149490.0468273458677-0.03061157325831.059842156380.01732832626790.921144781595-111.454946887-7.4723301534433.8887918956
351.727628848660.118315550282-0.2621357700212.902374689670.8909682642340.343837701731-0.2782651177740.002904393117070.05090941364830.117652797968-0.2456981288791.098089857530.180522004958-0.467768687525-0.01781874571341.52726408967-0.02762364414260.1144438621391.086605441950.03196317920651.15940391424-115.55141431-25.266199300819.7415823928
360.5029282798430.784280109270.7962795747321.926816041040.9423645196871.105931672280.1608483250470.0262538062695-0.1786645914930.517744533004-0.274544096277-0.3759249697790.4698650482280.00181259860209-0.0532295018411.72401551187-0.0340776071650.1267005809881.04917085893-0.07998573061121.26307315521-107.996450563-31.053848070513.781383928
375.72147524517-0.4909016907971.072012712010.9563689016671.065065497221.84579476878-0.3637901645320.811016583498-0.0576191147621-1.019023194610.0157462866091-0.4532254195470.185408168624-0.753814262042-0.01336744574141.76317695093-0.1197382156610.1612844770571.43953355199-0.04506527936421.16467382399-108.443580032-27.83294204296.65609097966
383.480190808240.4126634205162.051856248673.507906179621.683411325171.85001981436-0.170501227612-1.76128806376-0.4049930281641.885844537120.0637463359113-1.166687760691.47959680360.6423198314050.07584912386752.157929331740.1729934280310.05777542867771.507570204830.1306048017871.48241438617-100.2807995-28.987654668225.0772787101
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 1 through 307 )AA1 - 3071 - 307
22chain 'A' and (resid 308 through 719 )AA308 - 719308 - 405
33chain 'A' and (resid 720 through 856 )AA720 - 856406 - 542
44chain 'A' and (resid 857 through 1140 )AA857 - 1140543 - 826
55chain 'B' and (resid 715 through 808 )BB715 - 8081 - 94
66chain 'B' and (resid 809 through 883 )BB809 - 88395 - 169
77chain 'B' and (resid 884 through 1027 )BB884 - 1027170 - 313
88chain 'C' and (resid 20 through 42 )CD20 - 421 - 23
99chain 'C' and (resid 43 through 123 )CD43 - 12324 - 104
1010chain 'C' and (resid 124 through 150 )CD124 - 150105 - 131
1111chain 'C' and (resid 151 through 217 )CD151 - 217132 - 198
1212chain 'C' and (resid 218 through 243 )CD218 - 243199 - 224
1313chain 'C' and (resid 244 through 267 )CD244 - 267225 - 248
1414chain 'D' and (resid 1 through 365 )DE1 - 3651 - 365
1515chain 'D' and (resid 366 through 819 )DE366 - 819366 - 506
1616chain 'D' and (resid 820 through 1140 )DE820 - 1140507 - 827
1717chain 'E' and (resid 715 through 890 )EF715 - 8901 - 176
1818chain 'E' and (resid 891 through 1027 )EF891 - 1027177 - 313
1919chain 'F' and (resid 20 through 42 )FH20 - 421 - 23
2020chain 'F' and (resid 43 through 83 )FH43 - 8324 - 64
2121chain 'F' and (resid 84 through 150 )FH84 - 15065 - 131
2222chain 'F' and (resid 151 through 193 )FH151 - 193132 - 174
2323chain 'F' and (resid 194 through 217 )FH194 - 217175 - 198
2424chain 'F' and (resid 218 through 243 )FH218 - 243199 - 224
2525chain 'F' and (resid 244 through 267 )FH244 - 267225 - 248
2626chain 'G' and (resid 1 through 217 )GI1 - 2171 - 217
2727chain 'G' and (resid 218 through 346 )GI218 - 346218 - 346
2828chain 'G' and (resid 347 through 819 )GI347 - 819347 - 505
2929chain 'G' and (resid 820 through 1140 )GI820 - 1140506 - 826
3030chain 'H' and (resid 715 through 814 )HJ715 - 8141 - 100
3131chain 'H' and (resid 815 through 890 )HJ815 - 890101 - 176
3232chain 'H' and (resid 891 through 1028 )HJ891 - 1028177 - 314
3333chain 'I' and (resid 20 through 42 )IL20 - 421 - 23
3434chain 'I' and (resid 43 through 150 )IL43 - 15024 - 131
3535chain 'I' and (resid 151 through 194 )IL151 - 194132 - 175
3636chain 'I' and (resid 195 through 233 )IL195 - 233176 - 214
3737chain 'I' and (resid 234 through 243 )IL234 - 243215 - 224
3838chain 'I' and (resid 244 through 267 )IL244 - 267225 - 248

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