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- PDB-8bul: Structure of DDB1 bound to DS11-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bul
TitleStructure of DDB1 bound to DS11-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-RSU / 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: 3.4 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
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)500,23139
Polymers496,5589
Non-polymers3,67330
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)166,73213
Polymers165,5193
Non-polymers1,21310
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)166,73213
Polymers165,5193
Non-polymers1,21310
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)166,76613
Polymers165,5193
Non-polymers1,24710
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.356, 249.356, 217.993
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 1034 or resid 1101))
d_2ens_2(chain "E" and (resid 715 through 1034 or resid 1101))
d_3ens_2chain "H"
d_1ens_3chain "C"
d_2ens_3chain "F"
d_3ens_3chain "I"

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1METMETGLYGLYAA1 - 3935 - 397
d_12ens_1LYSLYSHISHISAA709 - 1140409 - 840
d_21ens_1METMETGLYGLYDD1 - 3935 - 397
d_22ens_1LYSLYSHISHISDD709 - 1140409 - 840
d_31ens_1METMETGLYGLYGG1 - 3935 - 397
d_32ens_1LYSLYSHISHISGG709 - 1140409 - 840
d_11ens_2THRTHRPROPROBB715 - 10347 - 326
d_12ens_2RSURSURSURSUBP1101
d_21ens_2THRTHRPROPROEE715 - 10347 - 326
d_22ens_2RSURSURSURSUEY1101
d_31ens_2THRTHRPROPROHH715 - 10347 - 326
d_32ens_2RSURSURSURSUHHA1101
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(-0.474017620906, -0.513352195958, 0.715385782621), (0.509609855595, 0.502613549547, 0.698339040074), (-0.718056467244, 0.695592655738, 0.0233616594597)-127.30965583, 80.0226479336, -107.991241732
2given(-0.516214367388, 0.501516439152, -0.694265070533), (-0.546880356189, 0.430831915605, 0.717847989835), (0.65912411799, 0.750243375016, 0.0518678641139)-179.287317154, -28.6323952402, 34.2721504581
3given(-0.507633303973, -0.519681646468, 0.687196780421), (0.500192171031, 0.471664902372, 0.72618180362), (-0.701509957689, 0.712364517781, 0.0205078782328)-129.140957324, 79.7045766956, -107.15386792
4given(-0.51608208992, 0.505344991412, -0.691582038603), (-0.538116018537, 0.436893056294, 0.72080205879), (0.666401100732, 0.744144406024, 0.0464615532024)-179.50945995, -28.299768298, 34.3515373023
5given(-0.552839687294, -0.510207851394, 0.658829438116), (0.483066325248, 0.44800068526, 0.752291374015), (-0.678981005304, 0.734154843601, -0.00120832686088)-132.609789892, 79.9191247348, -106.980338165
6given(-0.489875495673, 0.52019314843, -0.699586368553), (-0.523717722199, 0.465932596931, 0.713180596043), (0.696951753132, 0.715755477411, 0.0441854089276)-178.9513838, -28.706900379, 36.8983580718

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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, 30 molecules

#4: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H6O2
#5: Chemical...
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 25 / Source method: obtained synthetically / Formula: SO4
#6: Chemical ChemComp-RSU / (2~{R})-2-[[6-(3-phenylpropylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol


Mass: 382.503 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C21H30N6O / Feature type: SUBJECT OF INVESTIGATION

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Details

Has ligand of interestY

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3.93 Å3/Da / Density % sol: 68.68 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 1.30 M amonium sulphate, 0.07 M HEPES, pH 6.8

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1 Å
DetectorType: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Sep 21, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.4→215.949 Å / Num. obs: 91223 / % possible obs: 94.4 % / Redundancy: 20.9 % / CC1/2: 0.999 / Net I/σ(I): 11.5
Reflection shellResolution: 3.402→3.577 Å / Num. unique obs: 4564 / CC1/2: 0.407

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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: 3.4→54.27 Å / SU ML: 0.3429 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.6533
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2147 4558 5 %
Rwork0.1773 86591 -
obs0.1792 91149 84.98 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 141.5 Å2
Refinement stepCycle: LAST / Resolution: 3.4→54.27 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33626 0 133 0 33759
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.006734434
X-RAY DIFFRACTIONf_angle_d0.981146560
X-RAY DIFFRACTIONf_chiral_restr0.05685154
X-RAY DIFFRACTIONf_plane_restr0.0075951
X-RAY DIFFRACTIONf_dihedral_angle_d12.150912905
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.1325345307
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.23441553544
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.997027288694
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.874252191337
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.677826757165
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.621900390243
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.4-3.420.298430.378588X-RAY DIFFRACTION4.49
3.46-3.480.3715330.3451588X-RAY DIFFRACTION29.1
3.48-3.520.3227720.30341449X-RAY DIFFRACTION43.01
3.52-3.570.3215980.29871805X-RAY DIFFRACTION53.4
3.57-3.610.3574980.29062061X-RAY DIFFRACTION61.01
3.61-3.660.32361310.29532381X-RAY DIFFRACTION70.98
3.66-3.720.30891340.27632731X-RAY DIFFRACTION80.1
3.72-3.770.32681700.26842880X-RAY DIFFRACTION86.97
3.77-3.830.32541750.26663098X-RAY DIFFRACTION92.43
3.83-3.870.26811190.25871994X-RAY DIFFRACTION88.74
3.9-3.960.25851460.25032666X-RAY DIFFRACTION95.19
3.96-4.030.26581830.22253384X-RAY DIFFRACTION99.97
4.03-4.110.24231740.21273367X-RAY DIFFRACTION100
4.11-4.190.22951830.19193375X-RAY DIFFRACTION100
4.19-4.290.2061540.18243423X-RAY DIFFRACTION100
4.29-4.390.19081620.16763393X-RAY DIFFRACTION100
4.39-4.490.19511990.16423338X-RAY DIFFRACTION100
4.49-4.620.20241690.15723404X-RAY DIFFRACTION100
4.62-4.750.18331910.15593387X-RAY DIFFRACTION100
4.75-4.910.18391770.15393382X-RAY DIFFRACTION100
4.91-5.080.20571950.163402X-RAY DIFFRACTION99.97
5.08-5.280.19921500.16823409X-RAY DIFFRACTION100
5.28-5.520.23241440.17253437X-RAY DIFFRACTION100
5.52-5.810.20541810.17453412X-RAY DIFFRACTION100
5.81-6.180.22061740.18023411X-RAY DIFFRACTION100
6.18-6.650.26471810.18663418X-RAY DIFFRACTION100
6.66-7.320.23692170.18073414X-RAY DIFFRACTION100
7.32-8.380.19711820.1663442X-RAY DIFFRACTION100
8.38-10.540.16571940.12363466X-RAY DIFFRACTION99.89
10.55-54.270.17691690.15773586X-RAY DIFFRACTION99.1
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)
11.367197043120.520330699682-0.388864082571.12948587262-0.2623530378560.889880616268-0.0927283303774-0.28295699367-0.1274716371190.3337053456280.0317323477676-0.1958799966560.1395643717390.271492585784-0.01359697492351.437723911230.165236801537-0.2727294382421.26709662291-0.01562065702181.41625155509-59.0244550798-7.3461335311429.2026823825
22.40068378114-0.645094068526-1.077175703432.38532360250.4183647373920.493559171444-0.16104401932-0.3185886882760.1045726570270.1216143188430.1980332125-0.251645683245-0.1712619766230.09675457662130.01964013219871.39898894782-0.0477449969797-0.1361048618531.07972259841-0.09209821505741.1481052337-82.466938558316.098131361730.1862902618
32.55665559746-0.342425299066-0.005078836059690.716639901188-0.2513124041121.442333141140.123581121864-0.04651683194050.3527541978760.1444866816060.00247268018914-0.411872953241-0.2262250329090.3298023047060.01758856913861.40155761267-0.0787323111017-0.100312831791.08285656398-0.1962053809461.35997214999-65.052129994128.623284678921.6339320247
41.683651869540.549497607427-0.7751667594880.858713741787-0.8672465276161.698331582870.161802931340.09822186752060.2782726046150.06294421410690.05294047493490.117430528384-0.616026994097-0.0583784558293-0.01823398751061.48653026442-0.0367195606841-0.1099215478831.32082646166-0.1054251018191.46345413946-61.992335673931.6373023805-14.7273441355
53.346133620310.702928598610.6069379301723.46834844636-1.129138991372.31553854543-0.0870920901640.108058759144-0.189335196915-0.2004309173060.0254367466231-0.219012165634-0.07159232724490.128559596618-0.006841712082021.37961472337-0.003646689248740.1045063464131.34388174829-0.2892403687221.31446460591-56.791334507420.0031916734-12.2235459819
62.31038918323-0.632547170488-0.4703780697892.987245597650.8290970561532.98126579871-0.04298412746270.216860895570.240940733567-0.0115678816356-0.00277925098603-0.2240803981770.06640745690880.58576891912-0.04128462552481.36855918012-0.0515256567108-0.1075537878591.37980646726-0.2400366237821.64715837416-44.93413249786.26762786419-5.07969912236
72.08199627742-0.4212360929380.6012027572014.30593305853-0.108209580232.115146861970.5491420678240.2111777012680.3585175428230.258137741918-0.4994948064810.3878736012450.2166999555220.279189928281-0.09556866435961.38529193871-0.0379928682480.11765246271.20039342362-0.1224216768911.10617721169-61.156226575740.424439575-42.3061211581
81.12163699228-1.139984840561.152923746771.50316955951-1.153718151752.7394250778-0.2110157442930.6525059833610.583031146913-1.027662520.0883488744235-1.130490502130.2552345847340.9155803494350.04671709787041.28866661624-0.2097102997060.1169467651971.5163740963-0.3113277599881.79102073844-43.625318039543.2679550208-40.4097319463
91.466993525990.454365397391-0.8513049275161.46367898438-1.191637611021.8517450984-0.0410485310484-0.3208711700550.4677252865530.547507405560.215471617636-0.255767777256-0.2866145779360.202079458945-0.004526894187171.25205609046-0.102053282999-0.02362113202281.18765324338-0.2117439506841.41049024331-46.323717384243.2329448467-29.6889674295
100.504368959675-0.97260803503-0.3032149549741.78993633290.5968294846081.13730016820.0401477660854-0.13817723584-0.1962210939210.04898364131550.0359665718845-0.419407760037-0.0322040414770.0598584032269-0.01379619978671.30562248889-0.02099531073090.167527047121.12672566011-0.2324869252411.55346914548-45.77171752923.8635734565-44.9756162304
111.63788353212-1.063733241670.717625910673.276218063030.753535467930.86498573241-0.8586684430060.23253327712-0.287569837696-0.9107896063780.537217079556-0.318901568605-0.0214357257762-0.2452867747320.01210585054751.497390163190.0555223113136-0.01743847415221.22775482839-0.2585214536091.66188863522-50.349949629813.0120570729-54.001162833
120.23706003429-0.6360491127380.1247909619783.40843877164-1.061597151420.86996069242-0.77615473610.8579017846561.65520693973-0.6111239246610.225159830798-1.51485628528-0.9489298807650.3259433926390.1270951721331.64683733862-0.146514537248-0.143493912891.421498374850.005358914437371.89372708899-45.557996832.8614014544-55.0909888984
131.88458682758-0.780439532317-0.01470603855711.3661312665-0.02941886126451.24706909883-0.1200372384140.3871784170420.153856955541-0.5441476979860.086480786011-0.256060329903-0.2933908113080.339901792809-0.02114103871121.59010141461-0.2519162437710.1068810093361.20548164338-0.02350052842991.09055859946-74.40096017766.82314197-69.7409503361
142.5606821411-0.230186375230.3150551063452.36883101694-0.4537896326811.870474079870.168762535661-0.1122951288920.4911109250490.056711932243-0.219182433649-0.426654287828-0.3612311402640.492351928461-0.05457876821651.43813931238-0.139892090833-0.1111459057771.10080097271-0.2370814053331.26844767708-76.306109363279.2018359451-39.6571255849
152.50538578538-0.74898741061-1.155754305221.742592165110.3502465394382.44430484702-0.107881226784-0.367379760377-0.105786493211-0.1665711189460.142946655079-0.1850430292160.189935707878-0.023129301918-0.008644113950461.13820320262-0.109317224134-0.148937418891.18240485117-0.1488733741981.05891976653-75.81007258159.7053115712-32.3714906282
161.164315654460.02407945289580.2538551186421.8781270845-1.211174475613.41847616627-0.0545984655882-0.1231703554020.372745073191-0.0893477135736-0.02701790566510.160213701727-0.535752038483-0.480292779672-0.05370896295421.287840044750.0239596046058-0.1299088594381.06978218651-0.2008061331661.18306625402-97.083642351777.2910857153-41.6904179131
171.972009614780.5769619588480.8851495345220.5518541938840.8194381128832.00304176062-0.153275552353-0.3703154784290.01534002396170.1533904043270.247285160382-0.1282883447570.078135178847-0.03554219485830.02583291472871.27010512839-0.0502922294444-0.07676611715651.36825920347-0.1022964449241.265469547-124.25959547952.9622424916-41.4661554695
182.53989640484-0.155663935785-1.423339102161.844040722121.431985632962.85011616252-0.001419179520230.0506359405921-0.0892428488404-0.229178333286-0.01867361003830.1523532917190.00327138921906-0.15359298175-0.007237354545251.338603204590.0770132730515-0.271220587381.21432757218-0.1197034089621.33184993265-118.81611030351.7828223821-52.9994807685
193.457166530250.122178830898-0.441916898973.606468488761.404838092444.01388896795-0.1594214506480.1437215224630.0680957122225-0.7005948544170.28721612332-0.137572279079-0.836187834008-0.2470221347080.01460906627871.575789261820.114731198395-0.2384107908421.1477025485-0.09763449206631.16010534023-113.69577585756.4413207209-71.278522861
203.33073731684-0.356535380042-2.094626613932.488929104660.5005462006854.02008358047-0.276852282216-0.262275786156-0.465088218340.2817607923370.43802918455-0.03004186281190.5582805876820.03557175974890.05459304037631.281680358290.0156121963867-0.003582899192931.193905840780.1194460392261.11456854326-147.35841818336.6419685457-35.6396203057
211.962358973450.665180708054-0.4303120565262.31195587975-0.004416092030561.57472411107-0.231632380630.297386669736-0.545558196680.1041637577340.06752983155750.1579954755870.0813098638244-0.623664225605-0.02584153810811.028583466130.0653035616682-0.1509105882340.9861014046730.02056208376011.13217085044-150.79387769848.9198346788-44.7243689053
222.903527206570.3371010260640.9311725826711.68215075033-0.8385582400522.072938071760.0405783593251-0.1705706486210.237482869269-0.03918483111620.0808953717402-0.308775306114-0.8895498410110.054281912112-0.02994249674431.139351616340.0302959405434-0.06459516946791.16267341195-0.01970481175241.13498377343-147.73056772757.1276053267-44.0043907176
231.06430920013-0.0181976034135-0.1517247801812.036724682950.4070223535592.45830627273-0.1526585669920.18885761712-0.1849940665940.06739452625150.1407684526850.01928462835770.072909763845-0.147013374862-0.02403705998291.21756344512-0.0209622730075-0.07941791605741.07932916922-0.04547418287411.10848121942-150.73627013733.2587017659-59.8775743132
243.21599605486-2.084632150980.4635992171152.253693639520.540735241920.84152320928-0.238235758531-0.489380656439-1.42560989396-0.003952821401350.5696646061131.025936216060.4976222108950.0943438143867-0.06616360324721.528392313550.02137422691580.009350913013311.06895558079-0.1607738846951.13586696074-149.45405918219.5760065975-66.8229892277
252.692035568011.11866446424-1.046128399494.10768724597-1.630927698464.64999563968-0.22217433612-0.2961737256170.00149891352906-0.5555721385140.900507254287-1.016771046770.9333844678730.7793236811790.01202483865161.407663930670.155093654425-0.07737483171181.211095405250.08159626021111.32249523831-143.41508209622.6064743749-57.8941948453
262.477871443170.195797499072-2.274758075142.6849878052.236277399684.316899132081.1471475239-0.397077459488-0.1366674267480.738249629086-0.6150077982711.73916827356-0.101443704314-2.13154852945-0.07848195382911.272425831040.01260614397910.1774484141941.666387585380.02576507416771.3848223619-160.37270066831.2272596958-51.7640509369
271.426712213170.2762177328750.3467863892021.37193459176-0.03915825027282.72559420745-0.119886798476-0.004734511477320.00154097804207-0.007814525914940.109059038280.696089669262-0.134404016928-0.620895683027-0.01732193664361.312879285120.133115565817-0.03207584276551.267401233110.1001965570891.51583589461-172.75259253320.2724832688-8.12780787639
281.533104834160.6570251837840.5117382680542.17396397952-0.505644722972.31642872505-0.07809643663890.0770775570990.3919785883040.2748852261770.04420186120020.102245383253-0.5197585309130.004631831217980.004409696126681.599648789220.125333797489-0.07311092751430.9401786664410.03621750345341.3357892948-152.10077491145.0962533391-7.86780304373
293.01607689152-0.6836884988150.02361795560571.06771073773-0.9057491705562.05936564904-0.254907690530.07872938771420.335847231932-0.3690802590790.120237091476-0.373092334253-0.3109671661720.267324397372-0.00266845566181.622252917070.00495309978187-0.1110488249510.9034862399210.04051820042931.29688118313-136.50787683345.3022050704-4.49428862713
301.9547527670.278365121929-0.5089097800911.22323216553-0.4790794269131.04373797649-0.0215566634662-0.5518624911220.246227381930.794885784970.01419508797540.00273899719223-0.374560376266-0.0997201969417-0.04755872846641.819351935730.1355172090420.04128956032431.14692247268-0.04804924056251.18481907536-148.51207755132.608985484317.9963923934
311.949175605830.4421499346020.1530270794742.14512277039-0.4427664541591.13837897360.0540994714452-0.03069316592550.284714090530.5072703684020.0541400916192-0.30865785767-0.2918620538790.0540222346264-0.01025653812441.42517178930.010658274294-0.01919224981331.14295336705-0.1312919942391.27245844877-121.3796517368.1718899147515.8568430658
321.54141609743-0.895481298087-0.7204439371923.14075807214-1.795388783142.18896664565-0.926691579774-0.1874195386390.3054060568760.6871515302270.0351840448864-0.773527234777-0.6202396007870.6395400892790.09768851095781.495429225020.189321861528-0.1195084259471.296382988790.04663533756471.63575594804-114.26956839511.652517030325.135078465
331.799390457550.7858330169590.04358152365341.81686284370.4224612159762.624615945560.05705139433940.1255515554140.328663443962-0.4881765170340.1585474289530.385642053517-0.2118998018290.184011762424-0.0109306646481.35386316196-0.05506467593460.1370681658530.939189997781-0.01029824973981.01674580235-137.240578453.030099910893.79504738394
342.772322630490.575550162820.06249946382481.712716554551.640339861982.73037420215-0.0175192508708-0.399608247274-0.7094109523060.8129293796010.003426757321120.4522318239280.174063947342-0.3608995171240.05898667774571.52554602456-0.0597434294582-0.01847155048381.017264790430.08486490423121.59144918745-132.372634223-9.1532460733715.9712360582
351.846548953960.540357372648-0.5432341096542.23946284316-0.8742705897991.695850821260.0560621262959-0.331190224013-0.05120628191660.598205156893-0.08142931094520.293650419258-0.2630421166750.0606535043472-0.02805932894861.33135701325-0.0002591520581290.09602000964771.021088865340.04150729823851.12889829463-149.62722233-6.5900999244916.0038388815
361.41231621645-0.3761034465590.6848131663332.885567173021.37808271562.11633248829-0.28315844450.0466785614954-0.457155202189-0.259472744598-0.1505679162810.5612598436170.0716903619025-0.241043049336-0.06585078810831.26085913930.0492179560971-0.02548283616871.044525102670.06001608089041.13086455542-149.503055127-6.33011515741.95770395576
374.147421361271.230587560171.269198258492.091100215990.9655659100813.73836635964-0.6132004707140.187673014197-0.336943206385-0.05306686260630.0839266836755-0.218234203488-0.242164620556-0.0239795326956-0.01341311531351.315610598620.00200101244236-0.04994606295991.10091099654-0.0207318382881.24801034664-98.3193122493-7.9864032792221.292163211
384.305420659260.1154337564760.3475963231550.9596549659080.4213601206230.3255580166030.0597527322146-0.874877963155-1.672885741970.648369567544-0.0553657677407-0.07366084507320.1144009045290.4034539887780.02626346998331.743827674640.1332722693630.02179433626681.009186550880.03799624017331.25100484111-106.084722641-14.568994948135.5941447791
392.54375583723-0.4022111952470.5974073008631.82016837352-0.3857494126191.959769188990.162706452769-0.5382633521020.3355148551040.328862465976-0.3273420518340.161557704401-0.28462834318-0.104484583072-0.01906786547451.37615944227-0.007941582992810.07858617970861.12753834624-0.09771107557110.952676219688-113.146162153-5.6491618045434.403640039
400.8330689294580.412866036558-0.184711856962.143291281690.8485403738491.08084833556-0.310186049025-0.0338561562953-0.01410578054030.171864544297-0.1425620022210.4889743802040.339705736306-0.341184246134-0.02120245303381.33609546226-0.06849316018240.09628367506440.932731391295-0.01388457373931.19937228071-112.696281704-25.132040628220.0983698999
412.4903525270.7754893425030.2042789110181.466439223241.450258618132.17821638896-0.04731710607680.26430668564-0.382376755560.06591741718830.245837652003-0.2114017340250.4860684983590.3842177714410.006296597378321.48655566889-0.06798440973810.2252173372971.19743288134-0.1329348381941.19206524244-109.833140855-34.93552067589.21230203489
423.50553880760.7729687331062.609437761662.127105235671.281253120392.27676772423-0.409919229259-1.24527637424-1.204782632520.928674874918-0.318509128997-1.842094207540.8172547621711.03229218619-0.01008042360561.647485851050.3077535217910.02538202443091.385976105580.2311614636231.42538087053-100.795857692-28.774323166626.2113441401
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 346 )AA1 - 3461 - 346
22chain 'A' and (resid 347 through 795 )AA347 - 795347 - 481
33chain 'A' and (resid 796 through 1140 )AA796 - 1140482 - 826
44chain 'B' and (resid 715 through 794 )BC715 - 7941 - 80
55chain 'B' and (resid 795 through 892 )BC795 - 89281 - 178
66chain 'B' and (resid 894 through 1039 )BC894 - 1039180 - 325
77chain 'C' and (resid 20 through 42 )CD20 - 421 - 23
88chain 'C' and (resid 43 through 64 )CD43 - 6424 - 45
99chain 'C' and (resid 65 through 151 )CD65 - 15146 - 132
1010chain 'C' and (resid 152 through 218 )CD152 - 218133 - 199
1111chain 'C' and (resid 219 through 243 )CD219 - 243200 - 224
1212chain 'C' and (resid 244 through 267 )CD244 - 267225 - 248
1313chain 'D' and (resid 1 through 353 )DE1 - 3531 - 353
1414chain 'D' and (resid 354 through 719 )DE354 - 719354 - 406
1515chain 'D' and (resid 720 through 819 )DE720 - 819407 - 506
1616chain 'D' and (resid 820 through 1140 )DE820 - 1140507 - 827
1717chain 'E' and (resid 715 through 794 )EG715 - 7941 - 80
1818chain 'E' and (resid 795 through 890 )EG795 - 89081 - 176
1919chain 'E' and (resid 891 through 1038 )EG891 - 1038177 - 324
2020chain 'F' and (resid 20 through 42 )FH20 - 421 - 23
2121chain 'F' and (resid 43 through 107 )FH43 - 10724 - 88
2222chain 'F' and (resid 108 through 159 )FH108 - 15989 - 140
2323chain 'F' and (resid 160 through 218 )FH160 - 218141 - 199
2424chain 'F' and (resid 219 through 233 )FH219 - 233200 - 214
2525chain 'F' and (resid 234 through 243 )FH234 - 243215 - 224
2626chain 'F' and (resid 244 through 267 )FH244 - 267225 - 248
2727chain 'G' and (resid 1 through 330 )GI1 - 3301 - 330
2828chain 'G' and (resid 331 through 795 )GI331 - 795331 - 481
2929chain 'G' and (resid 796 through 856 )GI796 - 856482 - 542
3030chain 'G' and (resid 857 through 1140 )GI857 - 1140543 - 826
3131chain 'H' and (resid 715 through 794 )HJ715 - 7941 - 80
3232chain 'H' and (resid 795 through 814 )HJ795 - 81481 - 100
3333chain 'H' and (resid 815 through 872 )HJ815 - 872101 - 158
3434chain 'H' and (resid 873 through 890 )HJ873 - 890159 - 176
3535chain 'H' and (resid 891 through 970 )HJ891 - 970177 - 256
3636chain 'H' and (resid 971 through 1034 )HJ971 - 1034257 - 320
3737chain 'I' and (resid 20 through 42 )IK20 - 421 - 23
3838chain 'I' and (resid 43 through 63 )IK43 - 6324 - 44
3939chain 'I' and (resid 64 through 150 )IK64 - 15045 - 131
4040chain 'I' and (resid 151 through 217 )IK151 - 217132 - 198
4141chain 'I' and (resid 218 through 243 )IK218 - 243199 - 224
4242chain 'I' and (resid 244 through 267 )IK244 - 267225 - 248

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