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- PDB-8bug: Structure of DDB1 bound to HQ461-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bug
TitleStructure of DDB1 bound to HQ461-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-RPW / 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: 3.53 Å
AuthorsKozicka, Z. / Kempf, G. / Focht, V. / Thoma, N.H.
Funding supportEuropean Union, Switzerland, 7items
OrganizationGrant numberCountry
European Research Council (ERC)666068European Union
Swiss National Science Foundation31003A_179541 Switzerland
Swiss National Science Foundation310030_301206 Switzerland
Swiss Cancer League4980-02-2020 Switzerland
Swiss National Science FoundationCRSII5_186230 Switzerland
Marie Sklodowska-Curie Actions, FragNET ITN765445European Union
Other private Switzerland
CitationJournal: Nat.Chem.Biol. / Year: 2024
Title: Design principles for cyclin K molecular glue degraders.
Authors: Kozicka, Z. / Suchyta, D.J. / Focht, V. / Kempf, G. / Petzold, G. / Jentzsch, M. / Zou, C. / Di Genua, C. / Donovan, K.A. / Coomar, S. / Cigler, M. / Mayor-Ruiz, C. / Schmid-Burgk, J.L. / ...Authors: Kozicka, Z. / Suchyta, D.J. / Focht, V. / Kempf, G. / Petzold, G. / Jentzsch, M. / Zou, C. / Di Genua, C. / Donovan, K.A. / Coomar, S. / Cigler, M. / Mayor-Ruiz, C. / Schmid-Burgk, J.L. / Haussinger, D. / Winter, G.E. / Fischer, E.S. / Slabicki, M. / Gillingham, D. / Ebert, B.L. / Thoma, N.H.
History
DepositionNov 30, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 13, 2023Provider: repository / Type: Initial release
Revision 1.1Mar 27, 2024Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA damage-binding protein 1
B: Cyclin-dependent kinase 12
C: Cyclin-K
D: DNA damage-binding protein 1
E: Cyclin-dependent kinase 12
F: Cyclin-K
G: DNA damage-binding protein 1
H: Cyclin-dependent kinase 12
I: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)498,93919
Polymers496,5589
Non-polymers2,38110
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)166,2496
Polymers165,5193
Non-polymers7303
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)166,2496
Polymers165,5193
Non-polymers7303
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)166,4417
Polymers165,5193
Non-polymers9224
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.653, 249.653, 216.850
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 1104))
d_1ens_3chain "C"
d_2ens_3chain "F"
d_3ens_3chain "I"

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1METMETGLYGLYAA1 - 3935 - 397
d_12ens_1LYSLYSHISHISAA709 - 1140409 - 840
d_21ens_1METMETGLYGLYDD1 - 3935 - 397
d_22ens_1LYSLYSHISHISDD709 - 1140409 - 840
d_31ens_1METMETGLYGLYGG1 - 3935 - 397
d_32ens_1LYSLYSHISHISGG709 - 1140409 - 840
d_11ens_2THRTHRCYSCYSBB715 - 10397 - 331
d_12ens_2RPWRPWRPWRPWBK1101
d_21ens_2THRTHRCYSCYSEE715 - 10397 - 331
d_22ens_2RPWRPWRPWRPWDN1202
d_31ens_2THRTHRCYSCYSHH715 - 10397 - 331
d_32ens_2RPWRPWRPWRPWGP1201
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(-0.47143514178, -0.509238296121, 0.720017544827), (0.506091503603, 0.512403816794, 0.693767769874), (-0.722232855162, 0.691461268835, 0.016156008957)-127.017910481, 79.3899135776, -108.732823487
2given(-0.528166007511, 0.480214082376, -0.700310719322), (-0.549449102277, 0.435528092691, 0.713036439801), (0.647415131517, 0.761386705666, 0.0338220625869)-179.85627464, -28.9549821217, 33.4404391025
3given(-0.502171623889, -0.512176029296, 0.696777852098), (0.496842693632, 0.488599738993, 0.717229135521), (-0.707793047398, 0.706361104585, 0.00910999364766)-128.654878415, 78.8951582298, -107.927490774
4given(-0.520377181345, 0.490129287447, -0.699271671614), (-0.544455075196, 0.440418596172, 0.713862823825), (0.657857325131, 0.75219993468, 0.0376695903648)-179.764283963, -28.7725277532, 33.7479200101
5given(-0.569398232808, -0.503391520104, 0.649909709085), (0.472281973376, 0.446776937618, 0.759828997628), (-0.672856143688, 0.739585928409, -0.0166512582441)-133.834712254, 79.6788493579, -107.256019459
6given(-0.478850841541, 0.527326778803, -0.701874874827), (-0.522847660209, 0.470934319802, 0.710528810568), (0.705217835686, 0.707210954942, 0.0502042771144)-178.610925617, -28.5909745972, 38.2633304396

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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-CIT / CITRIC ACID / Citric acid


Mass: 192.124 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C6H8O7
#5: Chemical ChemComp-RPW / 2-[2-[(6-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl]-~{N}-(5-methyl-1,3-thiazol-2-yl)ethanamide


Mass: 345.443 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C15H15N5OS2 / Feature type: SUBJECT OF INVESTIGATION
Has ligand of interestY

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3.93 Å3/Da / Density % sol: 68.68 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.9 M ammonium citrate tribasic pH 7.0, 0.1 M TMA additive

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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: Mar 19, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.527→216.206 Å / Num. obs: 79206 / % possible obs: 95.4 % / Redundancy: 21 % / CC1/2: 0.999 / Net I/σ(I): 12.7
Reflection shellResolution: 3.527→3.737 Å / Num. unique obs: 3960 / CC1/2: 0.363

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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: 3.53→60.09 Å / SU ML: 0.3839 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 25.166
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2311 3955 5 %
Rwork0.1879 75189 -
obs0.19 79144 82.42 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 164.48 Å2
Refinement stepCycle: LAST / Resolution: 3.53→60.09 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33614 0 160 0 33774
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.004234473
X-RAY DIFFRACTIONf_angle_d0.797646611
X-RAY DIFFRACTIONf_chiral_restr0.05165156
X-RAY DIFFRACTIONf_plane_restr0.00495992
X-RAY DIFFRACTIONf_dihedral_angle_d12.418212938
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.06669632302
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.07968239732
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.907715918974
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.81857798387
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.66886462353
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.624906078388
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.53-3.570.318650.358786X-RAY DIFFRACTION2.68
3.57-3.620.643790.3199378X-RAY DIFFRACTION11.63
3.62-3.660.3995610.3151959X-RAY DIFFRACTION29.92
3.66-3.710.3187780.29831510X-RAY DIFFRACTION46.97
3.71-3.770.35641040.29641834X-RAY DIFFRACTION57.46
3.77-3.820.3661150.27472053X-RAY DIFFRACTION63.82
3.82-3.880.29781350.27922316X-RAY DIFFRACTION71.67
3.88-3.950.26791400.26522513X-RAY DIFFRACTION77.91
3.95-4.010.30741380.25012631X-RAY DIFFRACTION81.95
4.01-4.090.27981290.22682797X-RAY DIFFRACTION84.98
4.09-4.170.26851520.21022851X-RAY DIFFRACTION88.69
4.17-4.250.27261550.20673018X-RAY DIFFRACTION92.83
4.25-4.340.21541370.18343129X-RAY DIFFRACTION95.97
4.34-4.440.22911870.18183151X-RAY DIFFRACTION98.55
4.44-4.550.21591730.17153236X-RAY DIFFRACTION99.97
4.56-4.680.21141700.17343261X-RAY DIFFRACTION100
4.68-4.820.22181850.16983257X-RAY DIFFRACTION100
4.82-4.970.19561720.17093237X-RAY DIFFRACTION100
4.97-5.150.22811890.18093241X-RAY DIFFRACTION100
5.15-5.350.25161240.18323281X-RAY DIFFRACTION100
5.35-5.60.27411500.18933296X-RAY DIFFRACTION100
5.6-5.890.25931670.1873287X-RAY DIFFRACTION100
5.89-6.260.24241910.20583251X-RAY DIFFRACTION100
6.26-6.740.26531640.20023296X-RAY DIFFRACTION100
6.75-7.420.25811970.19883237X-RAY DIFFRACTION100
7.42-8.490.21091850.18223329X-RAY DIFFRACTION100
8.49-10.690.18231810.14123313X-RAY DIFFRACTION99.83
10.69-60.090.19191620.18083441X-RAY DIFFRACTION99.15
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)
12.195156257011.51377624685-0.07143081413721.25155213167-0.2754503056891.87524392613-0.034605254447-0.223635725247-0.2773774363880.447953747679-0.0229817959462-0.09709949003950.1791758497980.3968058962638.96577016327E-61.618672111840.228408405386-0.4155734245551.33353500215-0.02586066137761.57441626831-57.4791470148-7.4000426042327.9921920895
2-0.637229611266-0.00915546290287-0.4559302133250.3631454500310.384771695375-0.0974474718953-0.163710986075-0.5113527460880.2407323732760.7198390905890.345925521788-0.258341812032-0.2656877655960.002225391431714.16689877565E-51.900088364410.077320870992-0.2487545404331.56349705018-0.1742917589341.45225833387-72.980728566510.338568187539.8893242936
31.74364526692-0.9746203857-0.5756490565211.5247157091-0.908732123341.054551461640.26363268298-0.102722420902-0.008925370609680.273197064711-0.08382664685010.101470652989-0.010063306389-0.2385503515775.61951510279E-61.57555191349-0.06813265610930.09490337714581.06634308688-0.07156207129131.3210662643-88.997611623916.188682376824.7926827296
41.485776656560.141781949366-1.14398765436-0.222120357677-0.1307125822151.227561882410.2277171725910.2308286132190.3395179506470.230718697976-0.0143549978362-0.305507961103-0.4027952275620.397068311774-2.48473010523E-51.53106756361-0.114610403867-0.2366605195611.14012081786-0.2630352480911.48736493537-63.460143359929.635278612421.3731776435
51.68077893561.075794974061.156604429820.6942040562190.3677634731780.816435944472-0.0522469524364-0.1482494711760.20156043520.2733498628010.3207843958180.245677004262-0.477057901852-0.01326231112583.92267694176E-51.74465959359-0.0701862069161-0.0362187888281.51881978443-0.1063664289061.56602014502-62.103327039831.031778478-12.7204155368
60.357342277627-0.5593141970250.1048299610221.33483129947-0.8726606702611.795034229690.0660715081088-0.0671428518712-0.450360235795-0.866597284032-0.306376715927-0.813632497383-0.2124524967710.7052718015339.64258617077E-51.61211713082-0.09773847329320.2438168554941.54100082086-0.2986346333941.97428766326-51.752622014614.662782688-13.1880721511
72.03537234531-0.417518285991-0.4109139216351.153748856840.2383174373841.40656156192-0.2855009137850.1904845634350.373818659414-0.3395546150850.192836913439-0.4184479308680.003319054598940.624864665117-8.82340343995E-61.266888618120.0504363266031-0.1545196959131.40167336982-0.4141518318712.0325047093-45.49773585475.84973200009-4.49567820712
80.2406211615310.1829843683460.241491645430.0310651421025-0.04740836189290.08185977185160.1026141688890.4489782437480.5716497264331.03099820616-0.344670039778-0.511329945317-0.2283025466160.8190794924661.25838643986E-61.83040420868-0.135084751440.1855714737351.53965603578-0.1623173081731.29062171754-61.07254256740.4112645617-42.184549976
91.33588577141.82447605884-0.3487880890452.19498112996-0.3934093291752.14247956664-0.134746566719-0.4376077656220.01862125556040.3617974489110.223732271971-0.468268383980.03859020322720.2618965785233.21377541981E-51.31770029763-0.1381277485480.06482956204081.15858365741-0.3385278027781.68689657746-45.617550967243.1159822579-31.5694150241
10-0.116475674923-0.09119987690040.02409100552740.818122577923-0.7300307445520.7140772925070.147405574062-0.0944568238724-1.08778062241-0.165447441139-0.371096605282-0.715881666202-0.2243206015080.1791447396131.49104439282E-51.4708156802-0.05334599249670.2193639083191.21258080175-0.2072921858411.81211097309-45.734487528323.977775241-44.5958917703
110.000581686856258-0.01506275461930.08649472794580.1003220625050.1233713890010.0241558945671-0.3289961177540.49906617493-0.212804154792-0.4195668437350.45593195715-0.671999982976-0.0423797853706-0.790115348470.0002146422449361.552043292310.0352914232009-0.07870983859391.48457014307-0.3229379556181.81388188518-50.012077934313.0021581433-53.9910364639
120.06370738060550.0649503342362-0.02466588769380.02993020584340.04655679247610.0121544540564-0.5369952228032.310427598561.2482646204-0.867891892403-0.0631009873931-1.93094492179-1.21690050250.286644871595-0.0001735602705831.90041152429-0.149958207692-0.1022288488211.824091321510.06320190041462.31331061499-45.317764882832.9188115676-54.866670971
132.79242531484-0.9732891468410.6821765128751.7620608606-0.1561481886321.27995405021-0.1478934776280.352787487610.0871200349409-0.5194751072410.187516626662-0.0621734149669-0.1862093337390.3368647961734.05018878101E-61.75067101475-0.3429267487090.1691026239951.08725136196-0.01415596347510.923232482541-76.023646793465.9226669538-71.9036531153
141.37763526448-0.1995724932140.0336540284154-0.0636595256913-0.06485746807960.547908439403-0.284913370723-0.45594188685-0.00834411311003-0.2637620727940.202413226256-0.35016449217-0.278652247390.297375256697.63949225464E-51.48722626285-0.1779299909370.02484991622161.11284479773-0.2199494307411.25939432529-70.356943575271.6099312681-43.8915185269
150.7569829833441.07380519962-0.7759727178481.37289949052-1.739100655561.759548123320.0513721831576-0.150594832654-0.263582152029-0.2244611555330.0631831336176-0.4903634703450.2499183876480.295042318966-3.41372108014E-51.17096253099-0.113751998337-0.1127753423441.27160750758-0.1412461978691.0353887834-80.789154622658.672558958-29.402267559
161.222418751320.1094342720170.3494586499411.28560478201-0.434611259851.14299101895-0.0613512300136-0.2233237229470.276418490612-0.1648448407850.1359965352450.34736399759-0.377640552939-0.537177394823-4.72907994268E-51.45584015170.0220430636944-0.1637863555661.01788792493-0.1853683156561.14003135858-98.168178004479.4446255292-44.0585157985
172.88565875775-0.838778988045-1.568874871731.445164285292.397692331512.312024480390.02398656484130.144514359528-0.0426822911876-0.273159127752-0.1008116989150.1719201582360.0623752008895-0.03480405820961.44929626449E-51.500089726240.0222704786639-0.3838920731.32868980205-0.1019522027131.42395307989-121.15168971752.3157017119-48.4553962076
183.35303474566-1.47898542233-1.539237037992.740607898371.477539729082.89397162289-0.1965506928330.13807069942-0.388196309804-1.076404061830.1796756744670.509070790669-0.839203537027-0.596657981756-0.00150990244311.932898698580.119117735847-0.5362996770371.0399830301-0.1526143860021.07820437829-112.75383686556.2573314272-71.6608906467
190.3869222842870.4490800030610.2200843317390.3451706676030.02548466596140.4426146697210.479634531502-0.361514516651-0.1734740562021.110457863810.442120015788-1.03003425278-0.1194645711680.2004932619381.20243385448E-51.48338335967-0.0103312982853-0.009791546148141.359266227770.1091338923611.43322350055-146.89143535736.8657727221-35.5710004748
202.188523882280.970043380539-0.6923284896841.887533304320.2840425826480.453374294732-0.5512980833310.367726663951-0.6099917608680.03130408598080.04010287331610.513337194420.164024641702-0.513136868553-1.2447156949E-51.214607964490.208483330715-0.2010802391611.0379421397-0.05550448074691.36118799195-150.63798001349.0385056311-44.5048219228
210.2755322239450.1751133570180.2869149345210.295223469077-0.1242038870730.466103160295-0.167110414680.626730765554-0.0901453056238-0.5864748115570.376431849679-1.14355755593-0.7988610495320.003214547157431.00183393592E-51.529283358040.07095167564320.06774277222411.255788350550.1272324601241.25732375884-149.64996908260.6824835033-51.111487909
220.127387957259-0.105728393537-0.2308195733560.233695123508-0.1655019805030.694747617355-0.48428514639-0.168370795033-0.09943941271591.137530628680.459185352529-0.894727330468-0.99321112761-0.679244159243-0.0001298348501441.4437077380.192675161549-0.1807778325551.36993066347-0.22941455011.48551498054-149.24261680959.3606403979-38.9583750036
230.253356210482-0.028826807012-0.5703438873810.532354382291-0.03437588951851.03279757475-0.05304298743770.3474479513980.3258773025260.434060777591-0.2096852851920.1236639848550.7878325256760.204815383779-3.30180705306E-51.03158843524-0.0366509797234-0.1004486933251.20600560956-0.03936166298371.2372284996-148.75604438734.8957925964-58.0256148643
240.0559986661626-0.203648016562-0.002484323682130.1517252831770.1672234830450.02689381983260.4221995524491.54406922162-0.8691318519030.239462028688-0.433845921105-0.7785449996810.2376136532480.3020152242550.0002668279952231.44615175910.151584285212-0.07588382266671.00628897951-0.01992345165191.36331685934-147.05804237720.8435212419-63.167664181
25-0.0217427982312-0.06886304586390.08388227111590.118105680233-0.0774530761580.1874669248330.669116407269-0.986542193247-0.2372546195482.44763767756-0.43970685561.516481982-0.21928754327-1.22330882351-0.005970220743191.29330505521-0.03151768180980.1673262170141.46611206494-0.0258315074771.24808197432-160.15661267331.3646358646-51.4471656323
261.00787795265-0.0217997727638-0.2364420529262.3249204922-0.1298776957062.7369075637-0.102351379160.183295112956-0.408001799484-0.4555367257310.18906810371.36177842682-0.15700667508-0.3810184805334.69884410816E-61.409899530980.162553181075-0.1699694081711.298035103120.2200611482442.11650296251-172.69628823719.2625164302-8.4894247915
27-0.1054615190341.14801613012-0.02366362633152.01217740805-1.122990660440.472263925438-0.377331159590.1187031303530.637425625610.004701913873490.4106354396551.01991579948-0.50323867167-0.117676643084-6.3378042747E-51.892894650580.235097061703-0.1868969361841.0748474890.04777225497561.62867935424-159.94512938544.7930186048-4.70191885905
280.9392516733120.4390117273480.3614313695610.795504085099-0.3325641555090.378969489964-0.2363155665920.8072304334680.12767278219-0.1064981834920.131504921094-0.512590698614-0.2083553122920.294318193633-1.50206373806E-51.81604739812-0.0315949691205-0.00769811122811.022502232030.05697735909151.39636813147-140.87971262344.0119064823-13.3307037606
292.193393002730.471163995071-0.37243371292.02355505758-1.04373695810.189022621344-0.314230773674-0.5538997975560.1152313049331.01031748040.210058116271-0.158128233134-0.47125627110.0703722262759-0.0002956983904051.887459809660.2597339295260.1179589952390.980554527468-0.04755531861041.14754165321-147.07504715534.11557842415.6755300096
300.5139081830090.1166548830660.3160618862630.2867084433840.6169388531240.436039414593-0.151991801310.530915832320.13414881210.745344840071-0.00132621431303-0.331926482543-0.273313250915-0.2210525707873.30235030214E-51.571229031620.0137012760711-0.04944390030051.17387721235-0.09509364162291.46199881347-121.6918842388.326088151316.0910726064
312.324969401621.215415110671.165578253191.604509500410.4093347151541.293801810640.05787815399960.1145094407820.0898934009093-0.00913401834392-0.00286975354378-0.475636793458-0.1500891972110.0833789348716-9.84853207211E-51.51383401849-0.01031798563830.1781281600121.03857996840.04872679704131.19014670089-131.7300179422.6868546038510.7569461852
320.161217643085-0.0857295962309-0.2415312568440.2061056310180.1306720238610.2548429892980.378742685578-0.8207008894360.4380803839341.42482322423-0.173732646753-0.164956621132-0.1116455081260.02744007798760.000163967656371.7329048320.0801441042878-0.01185050992210.992525883118-0.02563387733561.04066503023-144.414959208-7.0393184892120.6337789215
331.741956042330.2893888193211.181956509782.446283191810.154916954091.86705513662-0.23176154068-0.130074297632-0.438517705985-0.0473629884271-0.09407451028780.5678114139650.0267570018425-0.0381527828362-4.1237270361E-51.219147075080.008094926892890.1110361879361.037403005910.148964055011.2902660826-150.642886456-4.688554706526.88267629412
340.2967811990160.226278410866-0.123131716355-0.0178820224559-0.2420689005690.0630645011101-0.4541011169650.721629980643-0.296745874456-0.3277640566210.0253125563388-0.07773382043380.027755355244-0.0483980663632-0.0001274692484331.632863225180.072692790836-0.09241730904661.24659366917-0.03867945281861.37660649914-98.501315669-7.5957307653921.5993495921
352.57972323158-0.03178924796070.2906040215831.817890940450.1561765509952.523444290480.0473819499486-0.1764182491710.02187706713240.245543963687-0.2139782733080.1797832483620.03756453453350.168441522511-1.12488398183E-51.68269752939-0.01093311538640.09406079659031.02722475454-0.08882920052290.775787841158-111.870447644-6.9001588330434.9953898116
361.1848415908-0.0104025938076-0.201713284470.6697045117980.6939067651370.33776841756-0.4538930434670.2984468561140.0747826543745-0.5459530273740.2313167504710.6885238146810.487041217095-0.512160272222-2.32424434864E-61.55859542727-0.08749370617650.2462584456431.005392157890.01523832169641.17615146512-112.759995035-25.034728160220.7450193822
370.20984886321-0.3188161965460.168109879050.221412869697-0.1293459231740.2908001494140.348500715740.431648277419-1.33823787812-0.206986845816-0.419295450237-0.2069883678090.415556791865-0.1604373216860.0001270506155481.81963196115-0.01680737805380.2990425153771.21491133058-0.07989658092421.13831198761-109.994672448-34.61978455839.5318403366
38-0.1249701260480.073661399050.0226610970084-0.06463535810720.009207936808590.05301404418610.353261910721-1.00689362747-0.5932213356120.736629954068-0.759021927129-3.529278491540.2966196259162.32731695885-0.002631087419471.871660643380.0886443927012-0.1195750401511.447064322640.2880624360411.42805366754-100.978558251-28.415782278726.8227452008
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 819 )AA717 - 819403 - 505
44chain 'A' and (resid 820 through 1140 )AA820 - 1140506 - 826
55chain 'B' and (resid 715 through 832 )BC715 - 8321 - 118
66chain 'B' and (resid 833 through 901 )BC833 - 901119 - 187
77chain 'B' and (resid 902 through 1041 )BC902 - 1041188 - 327
88chain 'C' and (resid 20 through 42 )CE20 - 421 - 23
99chain 'C' and (resid 43 through 150 )CE43 - 15024 - 131
1010chain 'C' and (resid 151 through 218 )CE151 - 218132 - 199
1111chain 'C' and (resid 219 through 243 )CE219 - 243200 - 224
1212chain 'C' and (resid 244 through 267 )CE244 - 267225 - 248
1313chain 'D' and (resid 1 through 307 )DG1 - 3071 - 307
1414chain 'D' and (resid 308 through 761 )DG308 - 761308 - 448
1515chain 'D' and (resid 762 through 856 )DG762 - 856449 - 543
1616chain 'D' and (resid 857 through 1140 )DG857 - 1140544 - 827
1717chain 'E' and (resid 715 through 892 )EI715 - 8921 - 178
1818chain 'E' and (resid 894 through 1039 )EI894 - 1039180 - 325
1919chain 'F' and (resid 20 through 42 )FK20 - 421 - 23
2020chain 'F' and (resid 43 through 106 )FK43 - 10624 - 87
2121chain 'F' and (resid 107 through 123 )FK107 - 12388 - 104
2222chain 'F' and (resid 124 through 150 )FK124 - 150105 - 131
2323chain 'F' and (resid 151 through 218 )FK151 - 218132 - 199
2424chain 'F' and (resid 219 through 243 )FK219 - 243200 - 224
2525chain 'F' and (resid 244 through 267 )FK244 - 267225 - 248
2626chain 'G' and (resid 1 through 307 )GM1 - 3071 - 307
2727chain 'G' and (resid 308 through 743 )GM308 - 743308 - 429
2828chain 'G' and (resid 744 through 819 )GM744 - 819430 - 505
2929chain 'G' and (resid 820 through 1140 )GM820 - 1140506 - 826
3030chain 'H' and (resid 715 through 794 )HN715 - 7941 - 80
3131chain 'H' and (resid 795 through 890 )HN795 - 89081 - 176
3232chain 'H' and (resid 891 through 914 )HN891 - 914177 - 200
3333chain 'H' and (resid 915 through 1039 )HN915 - 1039201 - 325
3434chain 'I' and (resid 20 through 42 )IR20 - 421 - 23
3535chain 'I' and (resid 43 through 150 )IR43 - 15024 - 131
3636chain 'I' and (resid 151 through 218 )IR151 - 218132 - 199
3737chain 'I' and (resid 219 through 243 )IR219 - 243200 - 224
3838chain 'I' and (resid 244 through 267 )IR244 - 267225 - 248

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