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- PDB-8buk: Structure of DDB1 bound to DS08-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8buk
TitleStructure of DDB1 bound to DS08-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 / negative regulation of reproductive process / negative regulation of developmental process / regulation of cyclin-dependent protein serine/threonine kinase activity / 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 / 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 / cyclin binding / RNA polymerase II CTD heptapeptide repeat kinase activity / proteasomal protein catabolic process / RNA splicing / nucleotide-excision repair / Recognition of DNA damage by PCNA-containing replication complex / TP53 Regulates Transcription of DNA Repair Genes / 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 / site of double-strand break / Neddylation / ubiquitin-dependent protein catabolic process / proteasome-mediated ubiquitin-dependent protein catabolic process / transcription by RNA polymerase II / protein autophosphorylation / damaged DNA binding / chromosome, telomeric region / protein ubiquitination / protein kinase activity / nuclear speck / cell cycle / cell division / protein serine kinase activity / DNA repair / 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
CITRIC ACID / Chem-RWE / 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)499,88533
Polymers496,5589
Non-polymers3,32724
Water0
1
A: DNA damage-binding protein 1
B: Cyclin-dependent kinase 12
C: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)166,59611
Polymers165,5193
Non-polymers1,0778
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)166,69211
Polymers165,5193
Non-polymers1,1738
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)166,59611
Polymers165,5193
Non-polymers1,0778
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)248.824, 248.824, 217.984
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_3(chain "F" and resid 20 through 267)
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_2RWERWERWERWEBN1101
d_21ens_2THRTHRCYSCYSEE715 - 10397 - 331
d_22ens_2RWERWERWERWEEW1101
d_31ens_2THRTHRCYSCYSHH715 - 10397 - 331
d_32ens_2RWERWERWERWEHCA1101
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(0.262287398866, 0.932586462246, -0.247967358399), (-0.0823940763774, -0.234382340475, -0.968646547845), (-0.961465827044, 0.274494824922, 0.0153640657755)132.308458419, -70.4671903444, 108.028224638
2given(0.215692543071, -0.13117681927, -0.967610132724), (0.924218671797, -0.29235887765, 0.245654499979), (-0.315113588353, -0.947269195501, 0.0581764358668)64.6068984481, -168.898306883, -34.0215749811
3given(0.239382698435, 0.926473512819, -0.29041823933), (-0.0809161832723, -0.279037761057, -0.956864932573), (-0.967547670647, 0.252556445077, 0.00816988835301)132.85361071, -72.5573053724, 107.252576662
4given(0.219395856435, -0.114112170996, -0.968939559833), (0.926764359289, -0.286009089052, 0.24352951224), (-0.304915202198, -0.951408016263, 0.0430058839996)65.2808494573, -168.882467659, -34.2949798428
5given(0.221441606971, 0.924390189098, -0.310590394252), (-0.0707092600765, -0.302438728112, -0.950542485256), (-0.972606711493, 0.232451272394, -0.00160957167027)134.004507468, -74.0047552867, 107.049201421
6given(0.22810387998, -0.101866629605, -0.968293245722), (0.93478676907, -0.25521576864, 0.247059927568), (-0.272290867107, -0.961503042746, 0.0370078705057)65.1728367582, -168.732399987, -36.2727886561

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Components

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Protein , 3 types, 9 molecules ADGBEHCFI

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


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


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


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

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Non-polymers , 3 types, 24 molecules

#4: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-RWE / (2~{R})-2-[[6-(naphthalen-2-ylmethylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol


Mass: 404.508 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C23H28N6O
#6: Chemical ChemComp-CIT / CITRIC ACID / Citric acid


Mass: 192.124 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H8O7

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Details

Has ligand of interestY

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3.93 Å3/Da / Density % sol: 68.68 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.84 M ammonium sulfate, 0.36 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: Jul 20, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.406→215.488 Å / Num. obs: 92889 / % possible obs: 91.2 % / Redundancy: 20.8 % / CC1/2: 0.999 / Net I/σ(I): 15.5
Reflection shellResolution: 3.406→3.562 Å / Num. unique obs: 4644 / CC1/2: 0.514

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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→72.66 Å / SU ML: 0.3539 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.0049
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2102 4659 5.02 %
Rwork0.1849 88182 -
obs0.1862 92841 87.24 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 144.38 Å2
Refinement stepCycle: LAST / Resolution: 3.41→72.66 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33652 0 203 0 33855
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.004234546
X-RAY DIFFRACTIONf_angle_d0.784346722
X-RAY DIFFRACTIONf_chiral_restr0.04985167
X-RAY DIFFRACTIONf_plane_restr0.00495974
X-RAY DIFFRACTIONf_dihedral_angle_d11.980812952
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.09185404201
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.0970984377
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.899393263738
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.874662313159
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.690810250384
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.581304399594
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.41-3.410.551510.687710X-RAY DIFFRACTION11.34
3.49-3.530.32951100.31322255X-RAY DIFFRACTION75.75
3.53-3.570.30041610.29752723X-RAY DIFFRACTION82.14
3.57-3.620.31911340.28793027X-RAY DIFFRACTION89.98
3.62-3.650.32031200.30732083X-RAY DIFFRACTION90.96
3.67-3.720.28531670.27042935X-RAY DIFFRACTION99.36
3.72-3.780.29241740.27553315X-RAY DIFFRACTION99.94
3.78-3.840.28712050.27463315X-RAY DIFFRACTION100
3.84-3.860.2503740.26191230X-RAY DIFFRACTION92.75
3.91-3.970.27461640.25062929X-RAY DIFFRACTION100
3.97-4.040.24761680.23423350X-RAY DIFFRACTION100
4.04-4.120.23711730.21093372X-RAY DIFFRACTION100
4.12-4.20.20621720.19613362X-RAY DIFFRACTION100
4.2-4.290.19541660.18473346X-RAY DIFFRACTION100
4.29-4.390.18391660.18393370X-RAY DIFFRACTION100
4.39-4.50.19181980.1783311X-RAY DIFFRACTION100
4.5-4.620.18421610.17433385X-RAY DIFFRACTION100
4.62-4.760.20721980.17583345X-RAY DIFFRACTION100
4.76-4.910.2061720.17463380X-RAY DIFFRACTION100
4.91-5.090.23082010.16983356X-RAY DIFFRACTION100
5.09-5.290.20891320.17643409X-RAY DIFFRACTION100
5.29-5.530.23421560.18613399X-RAY DIFFRACTION100
5.53-5.820.1981700.18773387X-RAY DIFFRACTION100
5.82-6.190.22351950.19553376X-RAY DIFFRACTION100
6.19-6.660.24761670.19123398X-RAY DIFFRACTION100
6.67-7.330.1972070.17913400X-RAY DIFFRACTION100
7.34-8.40.20181880.16763419X-RAY DIFFRACTION100
8.4-10.570.16291910.12563423X-RAY DIFFRACTION99.86
10.57-72.660.17111680.16153572X-RAY DIFFRACTION99.18
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)
10.8393696360980.7383937926690.123897866962.109403085220.3284335585341.423028042960.0835842564770.3762748923380.117820917112-0.223909824548-0.1051189092610.193330174179-0.157988981182-0.4270882841640.02363348219581.27620202230.103316488216-0.09331819071491.700136082030.2055351234491.460425562922.0380413404-53.2721696565-27.9432613286
22.62518796691.16964216838-0.1002063871811.261933559510.1114771707421.29816189870.004017304111190.838336081160.290607329047-0.4578409556620.1215860645820.183584175716-0.13392410675-0.2098718000070.01259247227971.479794490320.04662241455240.02537051363151.628127535140.1741063643841.2788074646545.1887462728-57.8108344732-39.757077097
32.900474160710.3986803130360.7553858528892.335805319540.8170100911861.056658572110.009453144477730.0178970629921-0.254187722866-0.1379743492870.0469561309668-0.19013126410.07644168117940.1003506371210.01499408870091.22367657817-0.08231185260130.07808212738511.198412039030.08339931538231.1190039281860.4994578115-67.254972195-22.7287244894
41.30230890875-0.7061691420690.3744142241941.38128380259-0.1265323719921.687515352310.0641111130752-0.03026517255050.60649300186-0.04539419595330.0589347768281-0.192945371713-0.465547216850.024083917830.1352110574411.41905753521-0.1010150492190.1627216166361.300605569570.1897188499631.4664429649555.7869096389-36.9967099904-21.6597442095
51.306521872810.3547732628020.3509038963231.505243067040.2734037044691.853490846710.12477668565-0.09722927431250.1850383082140.15148116110.21124665352-0.219862802266-0.214746105030.4519629925540.01184308160821.44781209175-0.05880120265310.0803814527431.383457316720.07801358892551.3591021478758.0921364508-37.77810538714.8271269589
63.99569099439-0.2434503643921.660897372463.233390825010.528537422051.915398526970.02741500942630.00853307557609-0.08668011465010.0972450441428-0.07763093939210.0246786558881-0.160046630011-0.125462621929-0.002250207367161.40704997849-0.07292228230010.2382780440211.34473640070.1821445828751.2678532522645.5122796897-38.961662635812.2601627698
73.429852645280.931672629587-1.396822703612.523573441640.4222794347242.66737353675-0.01402885184850.1385469266770.346382884750.06083027159890.01057501603630.166819737727-0.262044218573-0.349690189840.0261206376461.42989358950.01393870051390.1397319596621.361266349510.1861168081161.6262533787127.9285473918-35.61706445324.84031773257
84.027776710410.7461389261960.4605865807062.25444592684-0.2442476291392.0668208445-0.509030401246-0.135447391772-0.2104471034690.1863111601480.365769198579-0.103767173201-0.382937262971-0.290610966421-0.0598186824951.44005116693-0.1630658745130.09254996199281.40678680844-0.07953362820611.2319467605965.4746278029-32.445428823442.4152658677
91.78726893949-0.4514184071961.645143648070.130396908154-0.4598567837842.872509761590.619497789896-0.9265766913570.8990846891930.665743764904-0.173357950749-0.382563872207-0.334489931673-0.3830768188360.1400827601971.70039875441-0.1247924293770.3621029264651.232069795430.05112680590931.5078013399559.4688900153-16.088695750940.8690230709
101.436753994080.6732901076780.3184914512751.595003038811.205576599272.11276128842-0.0201446843270.4814659950350.484276307332-0.038202832130.084325021320.00295522553114-0.52487043020.275515340480.02767236361291.39374541239-0.205872425730.190054688671.235405704040.1027891716191.4687436104660.2296215055-18.078825896829.6132971698
111.961489684450.453822538701-0.003377916012980.4145489872440.02850842872181.15132571437-0.07372923877840.143425241810.4284313415630.153937241286-0.03693566392990.447838283391-0.35971385896-0.0400064550587-0.01902931364761.27411120914-0.05559706830860.2314764654141.29933590656-0.02583248593731.5370853783543.6425597631-27.498557682844.5949675751
123.470743965650.536495443742-0.2312298595331.19820398038-1.083224905780.9611175849150.182235511329-0.401649963771-0.4490552886651.03567434451-0.5032669376760.4036954368610.792340753670.3386617712110.0144316352421.44597710004-0.02307747948610.2045919824711.498377558220.04550954727581.4818456505836.2112893683-36.207663600154.235008627
133.441885016010.9229886124481.008511613960.587237212290.4649520984991.3460421025-0.452620034855-0.2483954396521.698951514541.61674110557-0.341582345185-0.878701017911-0.1559742681320.7014147921690.06437328099751.68549855813-0.3001229935370.04501552163461.669867728310.08844525778091.6152927594751.0315918096-22.586721178455.0616598406
142.08662993-0.918677889114-0.08487359634311.15469663779-0.1250009889121.667935922780.00635476740353-0.3576618123240.13816671760.530679663237-0.06228247117570.081002728847-0.352250711290.01595524297490.0003081456853341.64734199493-0.27904239550.05199660032771.28862610741-0.11820386371.2151015375895.3279999155-32.756406769271.8136260265
150.353564874932-0.869728053931-0.02081817485692.089627885270.6620739245021.810776675490.2093327331080.009269192185570.4550318195840.213692842736-0.221500309819-0.21633045736-0.4068500939770.0555391290241-0.09428500698251.37793115459-0.2234203361070.1196422710821.172389625860.100796774021.3423976350997.3368746294-25.039618069743.8153382081
161.9873067605-0.7698036337560.4443916188772.523091341911.195790062752.067487981950.1484409890530.1255856511630.240377276778-0.164813258172-0.08258610314540.422954849286-0.277358117119-0.5093645039060.02709986609131.32912871945-0.08139602918310.03956974897171.020829103060.130641725821.1771113187391.133572155-40.496566345429.3433426072
171.18941967794-0.1992170072010.6108612541191.482373815350.2078307201612.23537212756-0.03765165267030.04132477618460.0879302723345-0.0419119118588-0.11971163688-0.3976251620310.1328671611420.790267207163-0.03366376598231.24312225-0.1199204912120.05974527541841.413774494320.1842446434921.35233782035117.818085608-45.403296384943.86028883
180.974238203225-0.976271902708-1.291214609123.35221423766-0.1626549221193.333060824970.130056292471-0.00468155943267-0.278378795276-0.0444289419006-0.1392869844070.00695938983945-0.2263623672-0.146526482031-0.02574475023161.15673903348-0.112406849608-0.07339713514651.247822535710.1145565041151.33695186467105.638200468-78.790664203948.2379242384
192.88126822335-0.296634609201-1.980347756832.668316344340.1020254526522.687253607930.358830818252-0.685712361440.480260860890.449312303297-0.0898232384663-0.211515408238-0.1964080322440.6083275644260.05121079784691.31899106966-0.152748714954-0.03200488336441.562038126790.1438959838091.28126240689105.121280174-69.692292706971.5071289241
202.89082038141-0.588011260899-1.448591618892.885425718671.625057210534.756236374080.01980747224640.31496698904-0.0211796223920.0955197570836-0.02281327564210.6642347437660.440185402382-0.2625573846120.1145733524731.346076033520.000791878800672-0.02035747543181.203448645260.01411450061371.38284904157105.378328006-109.17158083935.7507369621
211.467630329340.2417177293810.2360575448312.220658231990.2040858462341.30816882689-0.137509708232-0.0327430167444-0.455020718310.1164802754730.04357055691730.1275618568190.4926243077990.3903338585520.005238221903410.9629245155250.0499922222729-0.08973061836541.186999186720.1953362702721.21260756624117.586813985-105.85466506344.8243021707
221.904947564060.2460560823620.3650204860331.59059520333-0.4677135101771.776459554850.1824705444260.03480575091040.562332596425-0.0177146008201-0.283096577189-0.691350894837-0.1025325923920.9963976247840.009997005378161.10810599204-0.01617972952950.02314334550211.490211580960.08160913358161.21863986524126.239046504-99.244729951443.8965791338
231.79446800790.357853095418-0.9886615695231.69504249308-0.02782047664712.21368292564-0.198379254666-0.33130490980.0545414937070.4169383635970.124770150869-0.179674843750.192718692022-0.232779555078-0.01374020048081.167791927870.0150991974301-0.04795015776661.176571594370.0755769346961.25797967298104.325309864-111.31379681758.2500417394
241.991308326060.378244685467-1.2008696120.3289181234260.137789456333.222503925890.03814315452420.043265818827-0.0511894026075-0.1523737566260.0423693319980.7114949267610.438995720871-0.671961164977-0.1051885436471.162083577110.032846468332-0.01269702561281.47575882932-0.01190722037671.4256755138691.3653150356-116.9388472963.3119308814
252.364298041950.0944720977359-2.848377443162.485280730230.8662269143223.97509806626-0.4347530386080.340543988527-2.04462476651-0.4808516234280.375811632727-0.1991432555832.124383785831.41670946821-0.01851360938161.421519156920.2499411271480.1510829315951.563471854540.1410766375351.44653638205107.362807407-122.89576674751.9829591444
261.62881558307-0.0002945741225620.1109146416051.132957312760.009372591765563.558857800430.07592700584710.0336449878352-0.5145418830680.0386972003457-0.111783118784-0.1637659270350.4260255077310.3397207954710.03363976827631.265342954550.0598475612911-0.01488819505311.35847846325-0.04896692711541.46573329473102.948759229-140.0654990697.02209609884
270.4829842372710.08520876258760.6169444470940.990504344428-0.2739935458331.55962256421-0.1753237327360.21210572453-0.122738459890.1365839644520.0878241137169-0.365043094533-0.0285525221780.588371864960.08142046495561.1323394857-0.17238502978-0.04240372900071.624502971210.03836913325991.4315389745115.129033289-113.4156831489.59237736719
281.93075082138-1.870754973310.4552336472592.539656331990.04804007923512.271997027790.03169678883450.03383652163980.2321620167310.323922052362-0.13352211897-0.301591821146-0.6024399704380.413616158860.02538187391171.19449718129-0.368224427581-0.1390864734051.424942302480.09768147988231.4114575298107.601257911-95.28112867494.76615946489
291.00473011173-0.06287646302420.2936365958352.112009193650.7078194148071.12912642761-0.06919565479580.733952851070.178604173349-0.5345187327080.0864098628431-0.235206757823-0.1619932761760.5052782466610.04407977997911.23686793467-0.2065775560830.08329029053231.793832706410.03815679755541.27369903441102.498578275-111.800687782-17.8481253431
301.845264904240.1479389738130.6900996135311.39699694266-0.6529496837390.995194860189-0.1017904986510.434505241120.3845213429450.1315447329670.141538728583-0.0299311730323-0.1097648826510.0788070450810.01437930878391.32466352082-0.06958808700150.06585917633771.32894535786-0.02501778350531.3845715282767.9015496335-100.706126886-15.3736858698
312.412958524220.8516384952910.8079934520781.194652612120.3044359814192.313185901470.06440526211240.4618725260090.52855836328-0.192290718719-0.486683072951-0.209556179686-0.07682574219960.4048729027890.2557476133941.27187782467-0.03513287786550.06598030795711.40833779436-0.09835521273421.4322829255273.9778170662-103.054942687-14.5782063006
323.335577386890.453969945174-0.5536877705794.43193053322-0.3390326444932.0838962243-0.04214276010390.244615103479-0.121313653641-0.1011047739270.04570838315220.0984737026869-0.04291697120030.2362297341310.01302987249211.07522764454-0.1778323279760.04920399430381.11513661532-0.1083517891991.085572081467.8276818539-124.202358882-11.3966498418
333.531128161340.847471738596-0.705488761621.24490505146-0.8520853951732.920904139260.196798281282-0.21588959645-0.1733793402120.124300329144-0.4188563876750.1585244050510.2049811893270.0307090620343-0.03183572689311.14124993388-0.0350522659492-0.03556056081931.11949927939-0.02300693090061.2323988552271.5746098001-131.74244283-4.4015130114
341.81152188966-0.565286152016-0.3087987881274.50692679699-2.011471020723.27041197907-0.2153717184910.06966989847810.1605355630590.663010824059-0.0454188548480.260131635343-0.271790786939-0.1923163651550.02803144299921.26452327778-0.114797314042-0.06569819301971.339044565470.07964130096561.391458576942.3669884361-88.8307596724-21.2903303678
352.05361675634-1.599342666780.1248542499773.68470495104-0.4391160973380.239932042566-0.05897046091010.575961814739-0.542838378925-0.5748847653670.01414674153051.15866363406-0.340847476157-0.3362034267110.1500182302881.23784604511-0.2210645659730.01944482459451.69698695182-0.06035298208561.1763290031240.8310970285-98.94874895-35.5348869235
362.3855515128-1.008878082380.7999844891492.136214292850.330246936882.23661419322-0.06652654503580.4072124061350.00185833501362-0.6360127979-0.15790417549-0.187980503122-0.01279104738240.1895527663550.05224887388571.27739691983-0.1383538634260.06408763372921.30504102026-0.004760268358841.0251127428752.0366840862-100.524492525-34.1634662751
372.085678140520.538338241512-0.9740139209731.39183011819-0.3161180247011.534798758260.0517073562547-0.00411888149583-0.6170507388020.0411010122208-0.240602966112-0.2274923097030.588342742958-0.2543131148940.00148853363991.18815155127-0.1605155967830.01674897043781.2303566684-0.08545155683021.3005989658534.7756499056-109.880999671-20.0692533414
381.219821065310.2270233582-1.543392389312.95619033112-0.8974254971062.024544032060.2222116417040.1319946168360.20078741750.06877365882580.1088682745220.741030819284-0.345803494803-0.8699478919350.0345179989561.30670394946-0.06242295786140.05520467177651.4072007098-0.08003604810021.3574801647324.6825284501-112.29096124-9.34045811577
392.831808880050.532023511647-0.241259071813.07830760595-2.396199257242.08225015819-0.5247189526830.525542103411.67535067455-1.777335714350.2985829732561.11292409666-1.41986303731-1.8311563469-0.1233993540171.61658400901-0.181945415226-0.1443904485711.763455166950.0874295515411.4356149927125.7194459899-101.508139267-26.4095032463
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 1 through 307 )AA1 - 3071 - 307
22chain 'A' and (resid 308 through 716 )AA308 - 716308 - 402
33chain 'A' and (resid 717 through 856 )AA717 - 856403 - 542
44chain 'A' and (resid 857 through 1140 )AA857 - 1140543 - 826
55chain 'B' and (resid 715 through 794 )BB715 - 7941 - 80
66chain 'B' and (resid 795 through 892 )BB795 - 89281 - 178
77chain 'B' and (resid 894 through 1040 )BB894 - 1040180 - 326
88chain 'C' and (resid 20 through 42 )CD20 - 421 - 23
99chain 'C' and (resid 43 through 63 )CD43 - 6324 - 44
1010chain 'C' and (resid 64 through 150 )CD64 - 15045 - 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 307 )DE1 - 3071 - 307
1515chain 'D' and (resid 308 through 761 )DE308 - 761308 - 448
1616chain 'D' and (resid 762 through 856 )DE762 - 856449 - 543
1717chain 'D' and (resid 857 through 1140 )DE857 - 1140544 - 827
1818chain 'E' and (resid 715 through 892 )EF715 - 8921 - 178
1919chain 'E' and (resid 894 through 1039 )EF894 - 1039180 - 325
2020chain 'F' and (resid 20 through 42 )FH20 - 421 - 23
2121chain 'F' and (resid 43 through 106 )FH43 - 10624 - 87
2222chain 'F' and (resid 107 through 150 )FH107 - 15088 - 131
2323chain 'F' and (resid 151 through 218 )FH151 - 218132 - 199
2424chain 'F' and (resid 219 through 243 )FH219 - 243200 - 224
2525chain 'F' and (resid 244 through 267 )FH244 - 267225 - 248
2626chain 'G' and (resid 1 through 294 )GJ1 - 2941 - 294
2727chain 'G' and (resid 295 through 795 )GJ295 - 795295 - 481
2828chain 'G' and (resid 796 through 856 )GJ796 - 856482 - 542
2929chain 'G' and (resid 857 through 1140 )GJ857 - 1140543 - 826
3030chain 'H' and (resid 715 through 794 )HK715 - 7941 - 80
3131chain 'H' and (resid 795 through 832 )HK795 - 83281 - 118
3232chain 'H' and (resid 833 through 952 )HK833 - 952119 - 238
3333chain 'H' and (resid 953 through 1044 )HK953 - 1044239 - 330
3434chain 'I' and (resid 20 through 42 )IM20 - 421 - 23
3535chain 'I' and (resid 43 through 63 )IM43 - 6324 - 44
3636chain 'I' and (resid 64 through 150 )IM64 - 15045 - 131
3737chain 'I' and (resid 151 through 217 )IM151 - 217132 - 198
3838chain 'I' and (resid 218 through 243 )IM218 - 243199 - 224
3939chain 'I' and (resid 244 through 267 )IM244 - 267225 - 248

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