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- PDB-8buc: Structure of DDB1 bound to dCeMM3-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8buc
TitleStructure of DDB1 bound to dCeMM3-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 / biological process involved in interaction with symbiont / [RNA-polymerase]-subunit kinase / 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 / RNA polymerase II transcribes snRNA genes / HIV elongation arrest and recovery / Pausing and recovery of HIV elongation / viral release from host cell / regulation of signal transduction / ectopic germ cell programmed cell death / positive regulation of viral genome replication / cyclin-dependent kinase / 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 / RNA splicing / proteasomal protein catabolic process / 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 / rhythmic process / cellular response to UV / 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 / chromosome, telomeric region / damaged DNA binding / 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-RKO / 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: 3.85 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)498,76323
Polymers496,5589
Non-polymers2,20514
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)166,2228
Polymers165,5193
Non-polymers7035
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)166,3187
Polymers165,5193
Non-polymers7994
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)166,2228
Polymers165,5193
Non-polymers7035
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.773, 249.773, 218.027
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_2RKORKORKORKOBM1101
d_21ens_2THRTHRCYSCYSEE715 - 10397 - 331
d_22ens_2RKORKORKORKOEQ1101
d_31ens_2THRTHRCYSCYSHH715 - 10397 - 331
d_32ens_2RKORKORKORKOHV1101
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(-0.472807506594, -0.513175543091, 0.716312727572), (0.505458434066, 0.507923062013, 0.697514110615), (-0.721778936476, 0.691856217034, 0.0192390699195)-127.07571452, 79.4972298991, -108.637527962
2given(-0.519939808002, 0.498428795935, -0.693708390779), (-0.544220707811, 0.432664370664, 0.71876655706), (0.658396853914, 0.75124581712, 0.0462958423048)-179.592553516, -28.4121670119, 33.952241378
3given(-0.508484206262, -0.513912350834, 0.690896452185), (0.495645082255, 0.481427320884, 0.722885666716), (-0.704116300349, 0.710015373332, 0.00991994026868)-129.076618988, 79.127570746, -107.761249398
4given(-0.515076956488, 0.498773019416, -0.697080486026), (-0.541064885621, 0.441554783786, 0.715736098337), (0.664789078161, 0.74582494462, 0.0424338725461)-179.48552042, -28.3699817579, 34.171273415
5given(-0.558890937896, -0.512906640731, 0.651588595228), (0.475328923345, 0.445710948077, 0.758553996361), (-0.679487552622, 0.733667859905, -0.0053044484862)-132.912766508, 79.8527036521, -107.334609259
6given(-0.491671885347, 0.524156025645, -0.695355461573), (-0.517481220069, 0.46636012464, 0.717440883294), (0.700337021751, 0.712578904351, 0.041944737925)-179.039030077, -27.8605813334, 37.2175023455

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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, 14 molecules

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


Mass: 96.063 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-RKO / 2-(1~{H}-benzimidazol-2-ylsulfanyl)-~{N}-(5-chloranylpyridin-2-yl)ethanamide


Mass: 318.781 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C14H11ClN4OS / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-CIT / CITRIC ACID / Citric acid


Mass: 192.124 Da / Num. of mol.: 2 / 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: 0.07 M ammonium sulfate, 0.855 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: Jun 27, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.85→153.558 Å / Num. obs: 69493 / % possible obs: 95.5 % / Redundancy: 21.1 % / CC1/2: 0.994 / Net I/σ(I): 21.1
Reflection shellResolution: 3.854→3.995 Å / Num. unique obs: 3474 / CC1/2: 0.328

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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: 3.85→76.78 Å / SU ML: 0.4113 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 21.4533
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2243 3442 4.96 %
Rwork0.1809 65976 -
obs0.1831 69418 93.37 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 149.03 Å2
Refinement stepCycle: LAST / Resolution: 3.85→76.78 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33661 0 134 0 33795
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.004934493
X-RAY DIFFRACTIONf_angle_d0.827146640
X-RAY DIFFRACTIONf_chiral_restr0.05115162
X-RAY DIFFRACTIONf_plane_restr0.00525982
X-RAY DIFFRACTIONf_dihedral_angle_d12.090912934
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.07092923703
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.10834577855
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS1.03016115706
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.902249793867
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.63555815484
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.561362545683
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.85-3.910.3339430.3019740X-RAY DIFFRACTION26.21
3.91-3.960.2884820.30081465X-RAY DIFFRACTION52.58
3.96-4.020.30431120.28562024X-RAY DIFFRACTION73.35
4.02-4.080.26881070.27852484X-RAY DIFFRACTION87.68
4.08-4.150.29511570.26252692X-RAY DIFFRACTION96.28
4.15-4.220.32591290.25052779X-RAY DIFFRACTION99.76
4.22-4.30.25091410.23482807X-RAY DIFFRACTION100
4.3-4.380.25461240.22372830X-RAY DIFFRACTION99.97
4.38-4.470.28111740.20962787X-RAY DIFFRACTION100
4.47-4.570.23831520.19732778X-RAY DIFFRACTION99.97
4.57-4.680.21531370.18662830X-RAY DIFFRACTION100
4.68-4.790.23521640.17812800X-RAY DIFFRACTION100
4.79-4.920.20941470.17672797X-RAY DIFFRACTION100
4.92-5.070.24451500.17772806X-RAY DIFFRACTION100
5.07-5.230.23681460.17712813X-RAY DIFFRACTION100
5.23-5.420.21481150.182866X-RAY DIFFRACTION100
5.42-5.630.25331310.17952828X-RAY DIFFRACTION100
5.63-5.890.2251450.17732826X-RAY DIFFRACTION100
5.89-6.20.22951630.17462814X-RAY DIFFRACTION100
6.2-6.590.25071500.17782838X-RAY DIFFRACTION100
6.59-7.10.23811590.17942825X-RAY DIFFRACTION100
7.1-7.810.23311580.16892846X-RAY DIFFRACTION99.97
7.81-8.940.19161570.1482859X-RAY DIFFRACTION99.97
8.94-11.250.14991670.11232856X-RAY DIFFRACTION99.6
11.26-76.780.18361320.1662986X-RAY DIFFRACTION98.39
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)
11.518080115870.968815363418-0.177201579870.969826014934-0.1115202686441.17850372216-0.0155656821953-0.192436841956-0.132725081940.272949083573-0.00964501860672-0.08257217090440.2015158369620.2663190683187.79924489277E-61.345114788180.194524525273-0.3116589638591.25217206495-0.01231753982951.34110334023-57.2399787501-7.5768309279227.8907606689
2-0.252270192615-0.101620982872-0.366571728126-0.0308337195158-0.0481609661276-0.0867290292301-0.178113958652-0.5344442541930.3187275452530.5045082180930.326999348004-0.569762295447-0.2336189237050.1224210212435.61891536479E-51.47097346167-0.028123082381-0.1367297094531.4309886047-0.1502949503171.24586187836-72.685623763210.128278120739.9230442053
31.53640129259-0.97745967973-0.6148254772870.927988059788-0.2689697491991.271858933060.210765836522-0.00314090505509-0.1014845239770.164656923043-0.03579954001240.134670027093-0.0512378653001-0.2357397950748.26916844661E-61.26053852596-0.02496759152440.05922588406061.04629518214-0.03327197081881.08835977787-88.792526375415.974518902924.8846891933
41.59747052377-0.611716760411-0.584564186632-0.291799753394-0.1316564370121.257461974460.1471499815470.05384915324330.3320904343540.1426519488350.0706242894488-0.0746485499382-0.3633847537560.225240392835-2.4233426788E-51.36920118412-0.0935100792091-0.09262068436381.04726858646-0.1879237692041.3083554246-63.318820496729.43372407121.2715314288
50.1082935189780.3845086647830.2385299871160.321788299276-0.2667470646291.11924724460.2033736066550.02310524383970.1839737627590.1426081965680.199019009459-0.0255053214243-0.3657678832880.0924015020165-2.03961162638E-51.33819727838-0.0964698699358-0.0659233760031.28704939983-0.1321410012721.43299962332-61.959633174631.5437813214-14.8885054227
61.69031860445-0.06742306157940.6608309843771.47920196642-0.7208706081640.9760879270060.1993792645490.254341796651-0.16888198805-0.541980263472-0.1734896101870.202288449244-0.0435627901556-0.04771153399080.0001233374256811.36396096246-0.1093457502320.06262556418371.2429934104-0.2366206598111.24589598681-57.122575176219.9726978141-12.1733037763
71.00847624768-1.00236077333-0.04341829372161.616235081630.04417818602061.17691951999-0.1530347587250.2469257419390.155854382395-0.08214366630880.0621742592011-0.197265065702-0.003747389999870.323272239501-1.71193270554E-51.16316914669-0.0510437558108-0.1223415273951.37686000037-0.2767595514751.56091448098-45.14001961696.82410762896-4.99114739692
80.0737744736915-0.0427127604108-0.09751191341690.0202281571738-0.0711283941467-0.009912778561750.1788378667550.478817718670.2094780174730.792662839013-0.2162166276150.537084534992-0.220322974810.4730343311710.0005221797661251.38060317135-0.05206084380930.1179095147521.22766959696-0.0642937988951.23191356602-60.955914560940.5988375195-42.393481638
90.129338204887-0.0991028843532-0.07734160255010.03891819153440.0519876865890.082238760240.0748849404187-0.4004362675820.882435767765-0.890406440362-0.0586753509507-0.5832918700270.08774680331720.2548501559290.0001643364515131.23931285754-0.1755327370190.04315826378731.42641627555-0.4245664785931.44230124314-43.786482774343.633566968-40.9304031573
100.85276650530.946879884531-0.8874862239650.987643203398-0.58912543121.13773190006-0.0742460198432-0.2368644109610.5946861109860.5409160232960.156669355046-0.229138521761-0.2306923406120.1730294213381.37154553695E-51.27231184661-0.11963407406-0.09602568496381.26728873565-0.2430123693381.51275938052-45.898800195843.2712095461-29.6292875843
110.121774648417-0.4158760957190.01596253099320.959372588638-0.196328408584-0.0417857398684-0.127338527198-0.175067877092-0.482522165560.0780978863613-0.244745616191-0.4813496772490.1749666916780.124525764942-4.46976495401E-51.23216741924-0.0299747218570.1538215571541.06334974852-0.134889730251.58691374119-45.637266528324.1969771667-44.8666134609
120.05347162134030.02912873328090.09258017611320.05873147656830.0529409520601-0.000108752282462-0.5505536790060.9024883777590.1762466734530.1344059747260.477745741434-0.629165332886-0.245557728185-0.6847684064648.21672681874E-51.39218465790.02223826523820.001021000456231.21608505117-0.2763255023681.61209228823-49.975813150613.1973816997-54.247340459
130.128015566994-0.05614655450130.02739871410030.0651755466006-0.0086606377775-0.0994326854607-0.6800556561921.288387589511.43378429734-0.82557588349-0.0777759330605-1.81661850848-0.978735573549-0.07069327566140.0005107266277331.71471188777-0.220972337478-0.03741161126571.345590700340.1553301702961.82808645389-45.278521486333.1175047715-55.1553584242
142.31674071054-0.7600878053670.7300082102840.776503911437-0.07494356050411.11459481802-0.1332990495810.2791919477380.156995507249-0.2818891360950.168140637395-0.179735340679-0.2456239786610.3820409872123.12408199059E-61.44034701489-0.3155162877680.1166811503591.01276945292-0.01608868628940.951688185802-74.498696786467.0603138161-69.3636149349
151.512256876630.523623933656-0.02390421256861.09761948377-1.073726828651.64881519808-0.154198011787-0.274732699221-0.0201657028929-0.2722621133670.0835009191575-0.250702519776-0.08235371879120.119524825484-5.44314098514E-51.08460417535-0.105145470583-0.007844355241471.05435900372-0.1633441885090.99581674928-75.445061352765.9106908937-34.7294157941
160.6572435158760.3234268249770.2498033104681.13379399786-0.7795311044432.35806535226-0.0742997385102-0.147870292490.200143756436-0.1600455808750.04456491113960.290966140943-0.418406460519-0.548772797376-1.16051035988E-51.250039239590.0174651391323-0.1283186861490.999470959398-0.1549604697891.11546987393-96.99325262177.2975561988-42.1375434116
170.6396539206910.6035056789850.3067283927680.5768105959580.08722724397530.196125848845-0.578503935464-0.063649962582-0.358917308845-0.007860725003950.53705285806-0.1775602438810.002000789125990.0157313332503-5.74673191253E-51.277033838340.0306387440066-0.04462266905181.30553767031-0.04549320194151.16085556711-124.00951326253.196680622-42.111696348
180.1459097899770.258294395073-0.3628673036450.42386132471-0.2967446419150.174710851750.202509929169-1.61295137330.0478199494483-0.481683077737-0.0388314126796-0.08200218047130.4327848495290.8772536659410.0001467237016220.9976235779220.0225835050211-0.1800352455151.42672021444-0.08511442801611.28536587741-126.70031893155.0034475534-37.1245088809
190.816296281496-0.734597985761-0.928124647791.93648976960.4531597223581.63702501543-0.4037493686650.5345096429910.0409536198132-0.331948129250.4069639603350.0826369634553-0.5682323776830.0377298296328-2.92645012402E-51.453045596860.0729078135365-0.1941580482421.24523711562-0.1693152140581.23538579298-115.66176827949.9114902692-59.7090513614
201.53464613991-0.537603739595-1.326888357042.240877622521.803377566862.12756446601-0.1389532884130.116946866210.0196325114549-0.7201856434690.1887200190790.182919053962-0.644990724383-0.3687613777881.38733618017E-51.590061252130.0912639913471-0.2879346075651.03222002414-0.04818323684371.20012624993-113.46055428856.3288509269-71.5702833568
210.03260809593050.06031780090340.0573438652637-0.01724977760130.128522568850.15132021832-0.0252440140498-0.340051263548-0.9051291424770.5351514963740.405483089585-0.237052455277-0.199509023068-0.16829740420.0003460229421781.15773284147-0.08554482957730.1287364977051.40889900554-0.01847540913461.41874292109-147.32860694136.8069734469-35.8647189619
222.199738849040.204868313451-0.8152329169621.67171068827-0.2232970749011.93042314409-0.1465779572360.0820248956-0.001113992412360.0898951815003-0.002723026921040.0178943163434-0.468990936148-0.6009706890318.7461642327E-61.188059015610.147942427686-0.1624937707430.980920329822-0.02959272354441.11712594113-150.48447731353.3989888651-44.4478261543
230.3267821646230.10522579428-0.6788427076250.141455831607-0.2101626578761.059645336710.03310838602830.3828669203940.4064802359920.206545839912-0.136458772163-0.07509680256540.5454651385690.237714831069-7.32215878497E-51.010790824880.0238129364812-0.07897878610781.10607383535-0.05912441683721.16703243439-148.97852665134.8942931854-58.3566575158
240.104529618815-0.039219611569-0.01547832178030.0340362644338-0.0371665402001-0.01763864668190.260886674450.633439846012-0.579420250916-0.320924988578-0.312077552658-0.8014372374460.31521607708-0.3643624900960.00076920722141.207800436880.203954788063-0.03511483868491.00618740405-0.08356275149131.36936260996-147.19255534720.8203137234-63.4678751865
25-0.00791605473869-0.0964397348037-0.0212963812035-0.001348364028540.02500205071930.05687832157110.759828522819-0.335038183615-0.6224126791451.08077037361-0.6057765068140.751913486226-0.674278738014-1.247173718990.001403281483831.197709333050.1324295865770.204636920941.493617131-0.1845287357721.15410852317-160.45088234131.3422572238-51.8996067752
260.3185444479660.002952075954690.08656139569151.53843338654-0.5879777770752.12015417065-0.122547606020.118020503064-0.171996886573-0.1888103346720.2240132212530.6153720936760.00506757567451-0.3709402447178.48055032075E-71.199579820220.0967163717093-0.03043893614931.217472281790.07550938987311.43454113723-172.95599992719.010055689-7.30108746195
270.7666021946810.792774939241-0.4197200839551.46765417584-0.7535726860720.286198056492-0.2518362253950.3876353983620.4038915207990.1325110188250.1398528484790.244166193556-0.561549607735-0.095717645416-2.24739745573E-51.463667527090.183455940959-0.07146041886320.977954596074-0.01322801268651.25119405841-156.01689708142.9322866892-9.76558410555
280.9647751939160.427179128183-0.6098714032610.3292992874090.00504044501520.424411502677-0.3615785578350.2183848176760.0966233046743-0.4722566096060.365180300854-0.393047053334-0.6394544797690.2604652784212.69431391616E-51.553161211570.0484238007062-0.176569675720.8199457997290.02868069522481.33793217939-136.59100133245.5419566591-4.74360534039
292.016482471290.944661684114-0.480009511941.01894379998-0.766349315590.348833961061-0.0526777231815-0.4478912072510.1747762496940.6035637301970.000586734198405-0.172794040228-0.4144545863530.02093339290131.61754835099E-51.686742216690.1765485642250.02244653517340.99863784987-0.05900266879411.10525055667-148.529434832.884233637917.8407933667
300.626651952060.1417039146240.2624510700290.2245555588640.2210048658890.696235324752-0.08676530668980.3805868791450.2476322269250.324032724920.381899537133-0.040232518066-0.38945858078-0.035882106962-2.37013264266E-51.370956532260.043193947074-0.0001328815138261.05228313436-0.03693486508881.25253476641-121.492459088.3150088262315.8717204607
310.541196105921-0.2531551036850.02003417994441.193241076920.04232692808610.773083075539-0.07030525572610.09423708902490.0393018551334-0.305503165015-0.0116095090667-0.3215021772920.156454090065-0.118543714673.60238043252E-51.25874804704-0.02828652606770.0365752418850.9248724065070.09223464724191.06228883347-131.3851939195.342965591539.31720751697
320.65031750191-0.146820383077-0.3782138982610.04128593839470.110379164090.2036022297130.379899223612-0.263994950446-0.451208944506-0.409704318157-0.474157444942-0.1026364480250.000159970478809-0.3624770247370.0001244490462911.61784975362-0.211976310669-0.2605173907040.917505712230.1411326185321.37931320994-132.422164666-9.0441555298616.079614729
332.008654935881.06907482611-0.0785008465483.03268261680.1381571924921.874422486370.00589658547401-0.187204295845-0.06959364910070.0709816343618-0.05827966399670.373382665953-0.273522984131-0.04128770378367.51270533894E-51.147455624910.0537729366180.05855854547120.9095596762140.00134116206550.999533972125-149.443504401-3.741618201268.70145684105
340.3261547636520.135131287639-0.0907885104860.0366793989225-0.1361611943660.049338461029-0.478960654415-0.129006001302-0.222004244944-0.156401891295-0.223412232247-0.3210273065560.786797826315-0.52717790309-0.0001911531195961.359158746120.0171921019901-0.1325192636221.22712769036-0.03671288639541.31003434788-98.343147235-7.7969995251221.610868765
350.0104302829120.07613709244190.05861431195140.1296775207980.02211091850320.0890574327416-0.880840210944-0.514190027931-1.657305519670.4521097620150.00872234731249-0.1308520426050.5561088082820.709228263395-0.0005176317505341.661412188920.2289153574520.006836582509261.105712081240.01449509681661.15174329545-106.16596797-14.183491379936.0116904536
361.66416975223-0.737643888553-0.1834500738981.11513863895-0.1203232196421.345423960690.03598058069-0.4576338607950.2043764343850.112958443245-0.3140492358230.219903783028-0.1026267954440.297333115134.54994393905E-51.32889982395-0.005555615654880.03377393101471.13686611719-0.05360241770840.804539592433-113.21230423-5.2352592669534.643346789
370.90483594740.339719562379-0.04550537091630.4136226693630.3090590255250.199482847558-0.1683115508890.2124138338790.135052123621-0.595552754608-0.05946617838970.8153707378960.310249997118-0.284218987122-6.97347532745E-51.31717637912-0.1111729785320.04200600594480.86945503110.0236413221781.18945885354-112.70966603-25.111869878220.6307121466
380.129826080167-0.1466695670890.1364242050310.1670430725080.06630860786280.2148378618670.3188366397740.586116030503-0.3982737530050.09423677502620.01561190974790.4097874927660.05604996904710.6020960326020.0003179014341591.60121779792-0.01094033138870.1931924952041.06135367348-0.1945637735251.01604093475-109.886088963-34.69657582719.38644627284
39-0.04929754074260.05676099293-0.0164722203423-0.0496699238679-0.01032649421180.05136989512760.639536544213-0.483455887304-0.3284629482550.432570613641-0.851494905553-1.922081700321.196293600712.02975145207-0.003008681091971.498633089780.0197372049659-0.06851159270511.172473363390.1080320760431.31103227993-100.923394039-28.547157508226.8100020185
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 794 )BB715 - 7941 - 80
66chain 'B' and (resid 795 through 890 )BB795 - 89081 - 176
77chain 'B' and (resid 891 through 1041 )BB891 - 1041177 - 327
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 218 )CD151 - 218132 - 199
1212chain 'C' and (resid 219 through 243 )CD219 - 243200 - 224
1313chain 'C' and (resid 244 through 267 )CD244 - 267225 - 248
1414chain 'D' and (resid 1 through 365 )DE1 - 3651 - 365
1515chain 'D' and (resid 366 through 819 )DE366 - 819366 - 506
1616chain 'D' and (resid 820 through 1140 )DE820 - 1140507 - 827
1717chain 'E' and (resid 715 through 788 )EG715 - 7881 - 74
1818chain 'E' and (resid 789 through 819 )EG789 - 81975 - 105
1919chain 'E' and (resid 820 through 890 )EG820 - 890106 - 176
2020chain 'E' and (resid 891 through 1039 )EG891 - 1039177 - 325
2121chain 'F' and (resid 20 through 42 )FI20 - 421 - 23
2222chain 'F' and (resid 43 through 150 )FI43 - 15024 - 131
2323chain 'F' and (resid 151 through 218 )FI151 - 218132 - 199
2424chain 'F' and (resid 219 through 243 )FI219 - 243200 - 224
2525chain 'F' and (resid 244 through 267 )FI244 - 267225 - 248
2626chain 'G' and (resid 1 through 294 )GK1 - 2941 - 294
2727chain 'G' and (resid 295 through 795 )GK295 - 795295 - 481
2828chain 'G' and (resid 796 through 856 )GK796 - 856482 - 542
2929chain 'G' and (resid 857 through 1140 )GK857 - 1140543 - 826
3030chain 'H' and (resid 715 through 794 )HL715 - 7941 - 80
3131chain 'H' and (resid 795 through 872 )HL795 - 87281 - 158
3232chain 'H' and (resid 873 through 890 )HL873 - 890159 - 176
3333chain 'H' and (resid 891 through 1044 )HL891 - 1044177 - 330
3434chain 'I' and (resid 20 through 42 )IN20 - 421 - 23
3535chain 'I' and (resid 43 through 63 )IN43 - 6324 - 44
3636chain 'I' and (resid 64 through 150 )IN64 - 15045 - 131
3737chain 'I' and (resid 151 through 218 )IN151 - 218132 - 199
3838chain 'I' and (resid 219 through 243 )IN219 - 243200 - 224
3939chain 'I' and (resid 244 through 267 )IN244 - 267225 - 248

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