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- PDB-8buf: Structure of DDB1 bound to Z12-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8buf
TitleStructure of DDB1 bound to Z12-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
Chem-RW6 / 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: 3.3 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)502,04958
Polymers496,5589
Non-polymers5,49149
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)167,02916
Polymers165,5193
Non-polymers1,51013
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)167,51021
Polymers165,5193
Non-polymers1,99018
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)167,51021
Polymers165,5193
Non-polymers1,99018
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.618, 249.618, 220.667
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 1032 or resid 1101))
d_2ens_2(chain "E" and (resid 715 through 1032 or resid 1101))
d_3ens_2chain "H"
d_1ens_3chain "C"
d_2ens_3(chain "F" and resid 20 through 266)
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_2THRTHRASPASPBB715 - 10327 - 324
d_12ens_2RW6RW6RW6RW6BR1101
d_21ens_2THRTHRASPASPEE715 - 10327 - 324
d_22ens_2RW6RW6RW6RW6EFA1101
d_31ens_2THRTHRASPASPHH715 - 10327 - 324
d_32ens_2RW6RW6RW6RW6HXA1101
d_11ens_3THRTHRPROPROCC20 - 26624 - 270
d_21ens_3THRTHRPROPROFF20 - 26624 - 270
d_31ens_3THRTHRPROPROII20 - 26624 - 270

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(-0.473863211253, -0.515785840588, 0.713735681937), (0.506057287631, 0.503806631479, 0.700060640026), (-0.720666135362, 0.692924126241, 0.022281755243)-127.346978506, 79.973239641, -108.517630331
2given(-0.513005722182, 0.507639497391, -0.692190197632), (-0.542083098612, 0.433650037109, 0.71978716265), (0.665560698365, 0.744479540353, 0.0527178412623)-179.733413865, -28.2772408632, 34.4462232335
3given(-0.509044333239, -0.522848419857, 0.683742200431), (0.499888935168, 0.467088102309, 0.729342002889), (-0.700703160614, 0.713062574067, 0.0235975882525)-129.24314741, 80.0395725249, -107.576332462
4given(-0.507860759901, 0.512863961936, -0.692132938893), (-0.538352595267, 0.438279074315, 0.719783256395), (0.672498276371, 0.738161235479, 0.053516901197)-179.75023209, -28.0930986069, 34.6826076077
5given(-0.544111173023, -0.515745022395, 0.661777986387), (0.489099035024, 0.445897991329, 0.749637989477), (-0.681707536507, 0.731561380339, 0.00963231366157)-131.943563841, 80.4206502413, -107.292837069
6given(-0.49705057912, 0.520580570164, -0.694216530893), (-0.521443839001, 0.460275906539, 0.718500113172), (0.693568341669, 0.719125830316, 0.0426731251152)-179.686985713, -27.9831297861, 36.2606911446

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Components

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


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


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


Mass: 31700.471 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: CCNK, CPR4 / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: O75909
#4: Chemical...
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 46 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-RW6 / 2-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-ylmethyl)-6,7-dimethoxy-3~{H}-quinazolin-4-one


Mass: 357.427 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C18H19N3O3S / Feature type: SUBJECT OF INVESTIGATION
Has ligand of interestY

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3.93 Å3/Da / Density % sol: 68.68 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 1.47 M amonium sulphate, 0.07 M HEPES, pH 7.0

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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: 3.298→216.176 Å / Num. obs: 100908 / % possible obs: 96.1 % / Redundancy: 21 % / CC1/2: 0.999 / Net I/σ(I): 11.9
Reflection shellResolution: 3.298→3.484 Å / Mean I/σ(I) obs: 0.9 / Num. unique obs: 5044 / CC1/2: 0.388

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSdata reduction
STARANISOdata scaling
PHASERphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.3→60.33 Å / SU ML: 0.3488 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.8979
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2204 5043 5 %
Rwork0.1837 95792 -
obs0.1855 100835 84.53 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 143.44 Å2
Refinement stepCycle: LAST / Resolution: 3.3→60.33 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33500 0 305 0 33805
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005534460
X-RAY DIFFRACTIONf_angle_d0.870746617
X-RAY DIFFRACTIONf_chiral_restr0.05415146
X-RAY DIFFRACTIONf_plane_restr0.00585941
X-RAY DIFFRACTIONf_dihedral_angle_d11.881512877
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.0493183599
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.25208706513
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS1.00000785632
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.849692774118
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.655178284717
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.648381953688
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.3-3.340.2797100.3808219X-RAY DIFFRACTION5.81
3.34-3.370.4112270.3426578X-RAY DIFFRACTION15.41
3.37-3.420.3735600.31631152X-RAY DIFFRACTION31
3.42-3.460.3288910.32231733X-RAY DIFFRACTION46.42
3.46-3.50.34121080.2992090X-RAY DIFFRACTION55.74
3.5-3.550.31191390.29742380X-RAY DIFFRACTION63.97
3.55-3.60.32091550.28352631X-RAY DIFFRACTION70.55
3.6-3.660.28911370.27732899X-RAY DIFFRACTION77.13
3.66-3.710.29291730.27043025X-RAY DIFFRACTION81.19
3.71-3.770.30361830.25363339X-RAY DIFFRACTION88.98
3.78-3.840.29491930.25773670X-RAY DIFFRACTION97.18
3.84-3.910.2791960.24413728X-RAY DIFFRACTION99.57
3.91-3.990.25912090.22933725X-RAY DIFFRACTION100
3.99-4.070.23611960.22053778X-RAY DIFFRACTION100
4.07-4.150.24661930.20463774X-RAY DIFFRACTION100
4.15-4.250.19651890.18523768X-RAY DIFFRACTION100
4.25-4.360.19091710.17033752X-RAY DIFFRACTION100
4.36-4.480.17612200.16683771X-RAY DIFFRACTION100
4.48-4.610.19861990.16473782X-RAY DIFFRACTION100
4.61-4.760.19792010.15983780X-RAY DIFFRACTION100
4.76-4.930.18971940.15733762X-RAY DIFFRACTION100
4.93-5.120.19692290.17093766X-RAY DIFFRACTION100
5.12-5.360.20051550.17063808X-RAY DIFFRACTION100
5.36-5.640.22041740.1823830X-RAY DIFFRACTION100
5.64-5.990.20481970.18473800X-RAY DIFFRACTION100
5.99-6.450.25882180.19423787X-RAY DIFFRACTION100
6.45-7.10.27292060.19373823X-RAY DIFFRACTION100
7.1-8.130.22552140.1753823X-RAY DIFFRACTION100
8.13-10.230.18092120.13963833X-RAY DIFFRACTION99.85
10.23-60.330.19391940.16143986X-RAY DIFFRACTION99.12
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)
11.145388606740.387465202971-0.3544407748170.4176290532030.03200838051670.39347937808-0.0181094402951-0.311645101791-0.1607921733850.2415753915530.0212369508293-0.1819001822520.1361044859920.231457804943-0.01386905284361.523575636580.153585783718-0.2719764538521.39509558286-0.01518333517851.42575326113-61.0993955756-3.7034115060630.4157492215
21.946861270820.311287817191-0.2932549936283.70642496697-0.9083645750780.7145592211630.03368862364720.03222501014360.05887374403150.2030982302180.03511815305930.01629276095770.06266024394890.005670251242330.01230908914121.293435417040.000279887061809-0.02105484458131.12060398365-0.08385931722741.14221931756-89.065135521815.898034407124.7004826754
31.2223972199-0.2286377073250.3233131838780.649900437555-0.1285122857791.503501771940.1190201074990.002964410070090.2746225089930.1375784339540.0256698147129-0.457316155257-0.1809233373140.3766198162820.02576050769441.39423316159-0.059700298771-0.1301762784051.25833518969-0.2457410541031.39217577983-63.534931939229.329230214521.1405554001
41.64931556429-0.652932061075-0.9213997849511.20521397304-0.543540491911.835504755920.1784794425530.2166963865850.2877525707-0.1903764717380.1352084381530.285746431705-0.382477695772-0.0716009103611-0.01833940387991.42790477232-0.0439492733138-0.03554635979991.30700745266-0.1119195313261.3765133669-62.271563313431.5416154739-14.9385030576
51.94502817811-0.1047690222750.5892606358873.76955956375-0.9030512847091.700074064730.04279668493750.242607996664-0.25528094959-0.302443786965-0.110797963218-0.0114652808266-0.1270313931180.136355034786-0.01127288917981.52093101810.01414003431940.04404645079211.38694719159-0.2345768806311.32223034182-57.500180631620.0033922645-12.3296043857
62.47658455238-0.382012113553-0.5663862419992.17980733932-0.03647095238372.755335944130.00842908445170.02921141645820.3832052176840.1424138800260.0371595159445-0.4180551268210.06867244629890.590387984779-0.01847868283761.389972550190.0112480933612-0.1094890529991.47967202794-0.26361884131.59436440137-43.6863032066.33422722537-6.52887581205
72.17398831373-0.4960234165440.9412747922384.36842118474-0.1711074623732.182257097930.320957344827-0.0321764379470.1047709495650.343194020311-0.1170696345480.5743101372350.1381067820250.30716145367-0.09731166347471.31528996618-0.01711586282250.08192022085651.34523509905-0.07866481448121.23140209082-61.416763497740.5796083316-42.5561418972
81.04063280225-1.052554540941.242464792371.48328384963-1.162483831482.69861189497-0.1822688602720.6216240108260.493394293631-0.772413182360.110269351172-0.558284647149-0.04024848253170.994614272670.04549893224621.4384671999-0.2026130731380.2153817918811.51747639398-0.2999128253231.58038724079-43.761694506143.252991485-40.5890529638
91.411634863290.437493954982-0.9158050801191.5529244992-0.7554147801091.79097186515-0.115551678318-0.1160407700180.6279742615230.5619493877110.161339917767-0.366141621476-0.368033088530.263594688015-0.004313882808211.39601997798-0.0865349275814-0.05600206763961.22425967525-0.2637950362741.51554208523-46.377050095543.2791823433-29.8594746432
100.793327254991-1.017586810540.03483440651151.638656993110.4793683214261.01735320834-0.0955039742096-0.315859660372-0.3492275012660.104824342523-0.000747503386705-0.3056326478310.06871163739120.304746964068-0.01358281389691.37433081243-0.05242472822230.156266548951.28883322094-0.1822510339491.47374641251-46.188324633124.0352150451-45.0227780604
111.66551903699-1.088400978960.8556657979643.434461326430.6634138876080.919655015793-0.471578056335-0.0557536875146-0.697084400759-1.136203810570.04576380135680.3807642162160.197665706343-0.3522685298470.01229766326781.41917344253-0.05808532698970.05461628626091.27403593197-0.2014201705671.38664788887-50.621763228113.0310270474-54.2789838652
120.219022033676-0.458260908802-0.04104325335284.6342790835-1.688021914010.9552972359550.1504044952650.9512780537681.78210617382-0.76510460939-0.448924885273-2.72531363228-1.168106473210.3373954044840.188509208281.51802077319-0.0731709732240.1677550149211.37598304814-0.02478999883912.02741063373-46.539318678333.2102611256-55.4379863052
131.99819465153-0.615837203560.2868978191010.585309010246-0.1849952698691.04128605776-0.03966255363180.3374444101260.114752331512-0.4571648505080.114216041814-0.122906146596-0.190024920450.255970308735-0.02136411037731.58938052902-0.294277127150.1245398374081.23760695557-0.0003165511474751.12639794505-74.531703857166.9124728932-69.9625692476
141.159234151580.2333528662480.2123074291081.096966198020.1208058178792.189163105990.00321487684337-0.1660889829170.0834919666564-0.2258657665580.0238956172718-0.105919760028-0.06093148083220.11128310242-0.01386743805081.15225250639-0.144051117787-0.08265145345661.11208134771-0.1915144641191.15958558372-78.082646889365.5984506581-33.2902691754
150.6262691421810.00725761338860.5496996442910.778460360868-0.9692873731852.00113913331-0.113810997907-0.1885539197510.383651247972-0.06776985314260.06670127139680.156843417767-0.378070914318-0.383052626362-0.0693070377041.43087006803-0.0231894715566-0.1051403833181.24487547617-0.1620053514111.34254367969-98.659806473179.509359259-43.9481157394
161.861705181720.3822663641750.04883857304051.141079189450.5575482938732.71984268868-0.169200459192-0.219848758167-0.243095150330.05034454030230.274366246404-0.194547440980.2276150615230.232185605620.02379090465351.32331632378-0.044729000213-0.1459831943941.34712724825-0.0523245711681.28487292819-124.3582047352.8543535583-41.7908416791
172.67709731408-0.872061803807-1.93259855382.4566193150.8889686881992.467869574090.0759744383229-0.0951858695513-0.286009623219-0.3293044242470.02766023593560.2778900662320.161776412357-0.0836285932781-0.007329583445041.356458251510.0157693614861-0.2077629345291.28275773199-0.1363405951191.2730381794-118.85908396351.6503785678-53.3002472188
183.051393310010.239951185351-0.2285821094732.826315244450.0004739696334873.51930630389-0.05148742794680.1468919810310.14474395526-0.3499330203270.1876213803360.00389666622708-0.487176101349-0.03707597063170.02729714286351.582815361780.033829677297-0.2109975666091.12183997993-0.04827614165681.21181187633-112.72754323556.5693342981-70.6592172683
193.46180671267-0.547016305804-1.929623757312.56451669980.1475959609274.24461844218-0.465129930148-0.0593436534932-0.133334071066-0.1231594531770.44970932146-0.2983757534120.4585442692560.2675778554590.05564938602511.13048090623-0.0100220080663-0.1003980912321.256850902760.1216599603691.1201098346-147.63654642636.6467764306-36.1723919495
201.876824778590.37578245782-0.5061604667852.01400750538-0.3624493858721.51158454051-0.2366597246060.312453867897-0.201454616410.01965550869650.07483515101730.284061274776-0.00381059784699-0.588285561867-0.02709900272651.042531872850.0894847841252-0.2061788676660.952160748025-0.005001116060061.17002641301-151.05808985248.9088107107-45.094087162
211.826369824030.0794373156350.4298023338841.87814450293-0.239023385141.34864387551-0.147837911804-0.1659050321230.905408719077-0.08880606868260.179447589149-0.233632103662-0.560635320705-0.303435313063-0.03002815443911.336126569450.0710679268847-0.07734148579181.19646035542-0.02200822739061.24940206072-149.70393941859.7221470072-44.0643383573
221.093014447460.6233927039350.5067949953381.811411320811.069308795091.76636823639-0.08307209617540.401465252149-0.0305168907498-0.1179088316850.196689070145-0.344872738653-0.158768501890.241143826327-0.0349151051931.121401844650.0505889197605-0.05719574825971.089196196010.01103814632021.11862548526-148.78100880334.9545935574-58.5479723071
233.35779572016-2.440192005350.4040017309152.318088321050.4155141818390.775656592208-0.270182019287-0.588377010648-0.4259964001130.003021720257860.01915026607140.6873930825530.500382712825-0.144350985017-0.07355201549041.473584697870.1341864969750.04579794260511.18226092863-0.08611236724571.18866543029-150.14896897219.953173715-67.3427897205
242.917673055791.25700086469-1.209895935674.20512447877-1.593018319654.939510293030.8246884166410.7056673752980.2055905845510.4428592092290.31711483859-0.8338761517511.586581407170.867811224590.04026490212171.446573470290.173293715767-0.1800002667511.213143264520.04919086867171.42885611234-143.45923370422.6219262288-58.4227098517
252.306143644050.503180017062-2.221948241371.969427371641.468259463924.180305773890.28984773412-0.0222484199799-0.3580431147740.642079739948-0.4659837718012.04698885388-0.399572575762-2.26973890756-0.1249575042751.267599465470.165908506803-0.01183620718141.59576253053-0.1007519613471.53682228576-160.79948343230.6654047179-52.4974506065
261.14728671345-0.1896330608070.5074486567641.53915781704-0.1818695822312.8424270402-0.0348795967354-0.101429856033-0.07543028892250.04715308392220.04601483654180.606344545986-0.068454618582-0.378758870854-0.01335306285281.177843402550.05816742121410.05661350499121.258701392010.04829905390161.5014740438-173.26300795118.9766858844-7.31264504133
270.9847919609370.8698970018530.454735891481.419156233520.3037971782551.85929984695-0.1430269723560.01836885262660.2932335203630.2603765974470.08158858076750.277463206584-0.340987352493-0.1727903213540.01811116561791.495192226310.156942992775-0.05840988348561.017947450850.05247478552771.32590019534-156.33543772842.9102511878-9.99193199756
282.91082778196-0.543640920328-0.1729526653381.18016439236-0.7748891589961.92018144521-0.197599505365-0.03125295038640.2842354891280.06250931296630.0875295415436-0.285483763257-0.5364370077540.345911551516-0.003861517621171.53973456223-0.0746406442797-0.125192808150.9121338133170.08425445356091.26794256997-136.8554642545.5161210676-5.14639875658
292.112160157490.160265487761-0.4407442878421.10377032523-0.3158358541571.036869867920.00464001436563-0.6022759829250.1467284727370.836535190875-0.02343414849440.0662530559881-0.32818306341-0.118365358409-0.04509355989441.77211128760.09348126814010.007198998570891.23224664914-0.06410909100811.19076216634-148.66546504532.874362401917.5708971362
301.80129549416-0.5826055909641.283234507143.03822161633-1.363315394381.19275256699-0.0625863106563-0.1682971418890.123810080666-0.2635293139890.2887444400040.2320039770080.252002192530.370093848947-0.03150830011751.51889328756-0.00702304713517-0.1782469280651.22560257344-0.02791069499631.4360260994-120.75174258112.350042147116.6550945155
311.217214544-0.008757313800110.4271341358110.8454837599610.4857433371861.44697334843-0.3431410273450.1540139365870.4822467539550.2690450148430.128556852663-0.296324600285-0.748224461042-0.56228319317-0.009734942443151.32131856141-0.0544747201197-0.07465606827651.06972889382-0.07811926776791.20392439257-123.4015540350.62541284954412.4405088222
320.570694086895-0.3279101324080.5513348034961.11617323489-0.6683665373442.229867976-0.628547867222-0.3386199588320.040129556354-0.03427688343230.244944696328-0.383090743636-0.258499302270.06862076233020.1905049573441.541511732840.1881645535660.01869834892571.267614691580.05421933248681.39621314797-126.67169463312.33390314.4785255108
331.822500239130.04946285576890.09552373352781.79349478218-0.2931333246732.316043888870.1395568542430.164179546712-0.05340634709-0.2189318642270.03583460733630.211485751571-0.161241955240.0543049452212-0.01360112982541.28232283917-0.09658715269060.1224881715890.934556853581-0.01204598487281.035628197-136.124792318-0.9775339587973.65140997503
342.709977820940.7003260699890.2895910712361.968318757851.651110974222.754812708220.279868009034-0.655974566889-0.3461418438490.8510537245570.1619637378820.6058077201680.115165812279-0.6330141747760.06397790850921.67110930503-0.139068645278-0.1288993382151.29221027608-0.003017986056721.50538909769-132.402575005-8.9615096725515.5777775685
352.729271524960.111179456369-0.4502083764664.39336407467-0.4122755967721.83267138357-0.147833685111-0.175598052568-0.2326156172840.2882923399080.003926045408430.564089116433-0.0257735272238-0.0698972790028-0.02911512633151.15928874896-0.005972577931010.04924611629230.9890688284740.008685589565571.11595932446-149.8610811-6.691875152169.74118042165
364.33374313571.367474648080.962238213582.168270709890.9399908043713.95019977438-0.04869562279260.447465394763-0.4665122921510.007893131943070.0781466322178-0.160046896160.1269042775620.229912561435-0.01327491301881.475863375790.0458155577194-0.0595351657221.119867381230.06805040180351.291334614-98.5763590548-7.861228366320.9619935207
374.442768584-0.06302753056870.3237974076110.9858187656030.3503084568240.268453198848-0.153058923711-1.41531956216-1.464761247140.561864527093-0.1362871784080.08974797836930.552008680740.503976667450.02398999091811.870363188260.0914680437609-0.06500436885971.133978800860.09757674975121.31330331119-106.494007533-14.450202839235.1847320464
382.44294032826-0.4905664179650.535611248471.88590441661-0.4146835660852.0039706674-0.013405550448-0.5261822223160.3087203025530.158379273865-0.1780517576660.105708923873-0.3935783474510.0614318047453-0.02001071195251.438013316320.03959319984550.05750956294531.16071852745-0.05750302208350.933509347693-113.485511232-5.4660245606633.9498197026
391.227317754350.0255752015422-0.1953482309762.489960718571.033092957350.953976261179-0.172046158892-0.11387296327-0.09570371280910.059653018814-0.08101105307740.4378089574760.453577350669-0.232980062614-0.0212506700171.36802498413-0.01502452193950.06583220987410.9854457083780.03802869023381.16035307521-112.979135886-24.928156385219.5735823618
402.193703740261.026175456570.3450438577251.592319473851.541684260632.116851352770.0832642615134-0.0396818983802-0.4103853792320.04340325043040.287245169704-0.2301883638450.2806649878870.07468352988790.007407220710571.6366715308-0.05102985480960.1599293055441.26469477513-0.0661949462821.16118024295-110.055247212-34.71978104118.73654668877
415.064445509160.2754951714993.426911556832.861228451640.9234500822662.683356737310.0574121077521-1.90685395713-0.4170228901311.79120443657-0.815148558479-1.659876123270.8090299733980.709688617004-0.03261077548841.803013560080.0998372943302-0.07127989863581.585187887370.1631876375971.35979291498-100.781022648-28.295313046425.4905891944
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 716 )AA1 - 7161 - 402
22chain 'A' and (resid 717 through 819 )AA717 - 819403 - 505
33chain 'A' and (resid 820 through 1140 )AA820 - 1140506 - 826
44chain 'B' and (resid 715 through 794 )BB715 - 7941 - 80
55chain 'B' and (resid 795 through 890 )BB795 - 89081 - 176
66chain 'B' and (resid 891 through 1033 )BB891 - 1033177 - 319
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 150 )CD65 - 15046 - 131
1010chain 'C' and (resid 151 through 218 )CD151 - 218132 - 199
1111chain 'C' and (resid 219 through 243 )CD219 - 243200 - 224
1212chain 'C' and (resid 244 through 266 )CD244 - 266225 - 247
1313chain 'D' and (resid 1 through 353 )DE1 - 3531 - 353
1414chain 'D' and (resid 354 through 856 )DE354 - 856354 - 543
1515chain 'D' and (resid 857 through 1140 )DE857 - 1140544 - 827
1616chain 'E' and (resid 715 through 794 )EF715 - 7941 - 80
1717chain 'E' and (resid 795 through 890 )EF795 - 89081 - 176
1818chain 'E' and (resid 891 through 1043 )EF891 - 1043177 - 329
1919chain 'F' and (resid 20 through 42 )FH20 - 421 - 23
2020chain 'F' and (resid 43 through 106 )FH43 - 10624 - 87
2121chain 'F' and (resid 107 through 150 )FH107 - 15088 - 131
2222chain 'F' and (resid 151 through 217 )FH151 - 217132 - 198
2323chain 'F' and (resid 218 through 233 )FH218 - 233199 - 214
2424chain 'F' and (resid 234 through 243 )FH234 - 243215 - 224
2525chain 'F' and (resid 244 through 267 )FH244 - 267225 - 248
2626chain 'G' and (resid 1 through 294 )GI1 - 2941 - 294
2727chain 'G' and (resid 295 through 795 )GI295 - 795295 - 481
2828chain 'G' and (resid 796 through 856 )GI796 - 856482 - 542
2929chain 'G' and (resid 857 through 1140 )GI857 - 1140543 - 826
3030chain 'H' and (resid 715 through 768 )HJ715 - 7681 - 54
3131chain 'H' and (resid 769 through 794 )HJ769 - 79455 - 80
3232chain 'H' and (resid 795 through 832 )HJ795 - 83281 - 118
3333chain 'H' and (resid 833 through 872 )HJ833 - 872119 - 158
3434chain 'H' and (resid 873 through 890 )HJ873 - 890159 - 176
3535chain 'H' and (resid 891 through 1032 )HJ891 - 1032177 - 318
3636chain 'I' and (resid 20 through 42 )IL20 - 421 - 23
3737chain 'I' and (resid 43 through 63 )IL43 - 6324 - 44
3838chain 'I' and (resid 64 through 150 )IL64 - 15045 - 131
3939chain 'I' and (resid 151 through 217 )IL151 - 217132 - 198
4040chain 'I' and (resid 218 through 243 )IL218 - 243199 - 224
4141chain 'I' and (resid 244 through 266 )IL244 - 266225 - 247

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