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- PDB-8bu1: Structure of DDB1 bound to DS17-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bu1
TitleStructure of DDB1 bound to DS17-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-RQL / 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: 2.98 Å
AuthorsKozicka, Z. / Kempf, G. / Petzold, G. / Thoma, N.H.
Funding supportEuropean Union, Switzerland, 7items
OrganizationGrant numberCountry
European Research Council (ERC)666068European Union
Swiss National Science Foundation31003A_179541 Switzerland
Swiss National Science Foundation310030_301206 Switzerland
Swiss Cancer League4980-02-2020 Switzerland
Swiss National Science FoundationCRSII5_186230 Switzerland
Marie Sklodowska-Curie Actions, FragNET ITN765445European Union
Other private Switzerland
CitationJournal: Nat.Chem.Biol. / Year: 2024
Title: Design principles for cyclin K molecular glue degraders.
Authors: Kozicka, Z. / Suchyta, D.J. / Focht, V. / Kempf, G. / Petzold, G. / Jentzsch, M. / Zou, C. / Di Genua, C. / Donovan, K.A. / Coomar, S. / Cigler, M. / Mayor-Ruiz, C. / Schmid-Burgk, J.L. / ...Authors: Kozicka, Z. / Suchyta, D.J. / Focht, V. / Kempf, G. / Petzold, G. / Jentzsch, M. / Zou, C. / Di Genua, C. / Donovan, K.A. / Coomar, S. / Cigler, M. / Mayor-Ruiz, C. / Schmid-Burgk, J.L. / Haussinger, D. / Winter, G.E. / Fischer, E.S. / Slabicki, M. / Gillingham, D. / Ebert, B.L. / Thoma, N.H.
History
DepositionNov 30, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 13, 2023Provider: repository / Type: Initial release
Revision 1.1Jan 3, 2024Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

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


Theoretical massNumber of molelcules
Total (without water)499,44327
Polymers496,5589
Non-polymers2,88618
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)166,4819
Polymers165,5193
Non-polymers9626
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)166,4819
Polymers165,5193
Non-polymers9626
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)166,4819
Polymers165,5193
Non-polymers9626
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.447, 249.447, 218.450
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 or resid 1201))
d_2ens_1(chain "D" and (resid 1 through 393 or resid 709 through 1140 or resid 1201))
d_3ens_1(chain "G" and (resid 1 through 393 or resid 709 through 1140 or resid 1201))
d_1ens_2chain "B"
d_2ens_2chain "E"
d_3ens_2(chain "H" and resid 715 through 1101)
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_13ens_1GOLGOLGOLGOLAJ1201
d_14ens_1GOLGOLGOLGOLAK1202
d_15ens_1GOLGOLGOLGOLAL1203
d_21ens_1METMETGLYGLYDD1 - 3935 - 397
d_22ens_1LYSLYSHISHISDD709 - 1140409 - 840
d_23ens_1GOLGOLGOLGOLDP1201
d_24ens_1GOLGOLGOLGOLDQ1202
d_25ens_1GOLGOLGOLGOLDR1203
d_31ens_1METMETGLYGLYGG1 - 3935 - 397
d_32ens_1LYSLYSHISHISGG709 - 1140409 - 840
d_33ens_1GOLGOLGOLGOLGV1201
d_11ens_2THRTHRCYSCYSBB715 - 10397 - 331
d_12ens_2RQLRQLRQLRQLBM1101
d_21ens_2THRTHRCYSCYSEE715 - 10397 - 331
d_22ens_2RQLRQLRQLRQLES1101
d_31ens_2THRTHRCYSCYSHH715 - 10397 - 331
d_32ens_2RQLRQLRQLRQLHW1101
d_11ens_3THRTHRHISHISCC20 - 26724 - 271
d_12ens_3GOLGOLGOLGOLCN301
d_13ens_3GOLGOLGOLGOLCO302
d_21ens_3THRTHRHISHISFF20 - 26724 - 271
d_22ens_3GOLGOLGOLGOLFT301
d_23ens_3GOLGOLGOLGOLFU302
d_31ens_3THRTHRHISHISII20 - 26724 - 271
d_32ens_3GOLGOLGOLGOLIZ301
d_33ens_3GOLGOLGOLGOLIAA302

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(-0.480025722734, -0.51043292683, 0.713465859535), (0.50568161033, 0.503575404946, 0.700498337263), (-0.716841275659, 0.697043785383, 0.0163873966948)-127.755645554, 79.4770831851, -108.071854842
2given(-0.510937836236, 0.502696544152, -0.697308190114), (-0.546966831992, 0.435668932906, 0.714856534978), (0.663151424791, 0.74665170287, 0.0523585943139)-179.299778977, -28.6026316853, 34.3515785305
3given(-0.511099563541, -0.515026557912, 0.688131441509), (0.497195954661, 0.475905221017, 0.725472537921), (-0.701122969825, 0.712924866486, 0.0128341703887)-129.470360593, 79.133457987, -107.350042703
4given(-0.508879506851, 0.504018893495, -0.697858583459), (-0.541621083679, 0.44264197028, 0.714643049264), (0.669095097293, 0.741642124711, 0.0477358317415)-179.359124977, -28.4057848215, 34.5391937462
5given(-0.539631547681, -0.51392401576, 0.66684323403), (0.485673879064, 0.456957162003, 0.745191945266), (-0.687690828747, 0.725997422942, 0.00301096972308)-131.579029774, 79.3776331351, -107.188536772
6given(-0.493179011204, 0.521351296744, -0.696395927825), (-0.519368685833, 0.465737225946, 0.716480986868), (0.697875799182, 0.715039622504, 0.0410817132748)-179.182464876, -28.0979438344, 36.8084780123

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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-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: C3H8O3
#5: Chemical ChemComp-RQL / (2~{R})-2-[[6-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]amino]butan-1-ol


Mass: 501.372 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C21H22Cl2N10O / 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, NDSB-256 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: Sep 21, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.98→216.027 Å / Num. obs: 139190 / % possible obs: 96.6 % / Redundancy: 21 % / CC1/2: 0.999 / Net I/σ(I): 16.4
Reflection shellResolution: 2.984→3.138 Å / Num. unique obs: 6958 / CC1/2: 0.401

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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: 2.98→60.12 Å / SU ML: 0.4219 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 21.3348
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2181 6883 4.95 %
Rwork0.1934 132243 -
obs0.1946 139126 87.63 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 104.35 Å2
Refinement stepCycle: LAST / Resolution: 2.98→60.12 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33736 0 183 0 33919
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.004234621
X-RAY DIFFRACTIONf_angle_d0.724446792
X-RAY DIFFRACTIONf_chiral_restr0.10985178
X-RAY DIFFRACTIONf_plane_restr0.00495985
X-RAY DIFFRACTIONf_dihedral_angle_d11.866113001
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.03366360461
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.06007895767
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.940031859331
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.784230332257
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS1.52195277868
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS2.23487734682
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.98-3.020.4853320.5377442X-RAY DIFFRACTION9.09
3.02-3.050.512470.5399959X-RAY DIFFRACTION19.25
3.05-3.090.53881040.4641849X-RAY DIFFRACTION37.05
3.09-3.130.47751360.42722755X-RAY DIFFRACTION54.68
3.13-3.170.41151750.39833245X-RAY DIFFRACTION65.62
3.17-3.210.37961800.3763758X-RAY DIFFRACTION74.98
3.21-3.260.34462070.32934103X-RAY DIFFRACTION81.83
3.26-3.310.30092350.29954468X-RAY DIFFRACTION89.41
3.31-3.360.30182590.27324755X-RAY DIFFRACTION95.29
3.36-3.420.27392310.26254994X-RAY DIFFRACTION99.22
3.42-3.470.28562710.24934974X-RAY DIFFRACTION100
3.47-3.540.28442480.24844989X-RAY DIFFRACTION100
3.54-3.610.27292640.2475040X-RAY DIFFRACTION100
3.61-3.680.27462460.25615014X-RAY DIFFRACTION100
3.68-3.760.30122650.26454983X-RAY DIFFRACTION99.98
3.76-3.850.28042820.23095003X-RAY DIFFRACTION100
3.85-3.940.21582590.20635020X-RAY DIFFRACTION100
3.94-4.050.20422660.18594984X-RAY DIFFRACTION99.98
4.05-4.170.1952690.17475037X-RAY DIFFRACTION100
4.17-4.30.18642430.16415051X-RAY DIFFRACTION100
4.3-4.460.17912600.16685034X-RAY DIFFRACTION100
4.46-4.640.19622660.16945013X-RAY DIFFRACTION100
4.64-4.850.2122720.16715034X-RAY DIFFRACTION100
4.85-5.10.18322980.15665014X-RAY DIFFRACTION100
5.1-5.420.20252040.17155112X-RAY DIFFRACTION100
5.42-5.840.20842500.18435070X-RAY DIFFRACTION100
5.84-6.430.22492890.19095065X-RAY DIFFRACTION100
6.43-7.360.21022800.18185085X-RAY DIFFRACTION100
7.36-9.260.17162870.15285110X-RAY DIFFRACTION100
9.26-60.120.16672580.14845283X-RAY DIFFRACTION99.34
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)
11.073839215140.343572314446-0.2573764926121.72096115441-0.2257518455880.728632510494-0.0538781349029-0.403342547635-0.1994641167110.316450479290.0724835085334-0.2729640879720.1877196190050.2689080698830.007480906889751.051067906340.121734431741-0.2340589321451.03698023684-0.004885158429170.984141042196-59.7238077453-6.0678834399329.7754208873
21.93198908296-0.1386447063820.006960687109950.57655333322-0.4092013194620.882678000251-0.0918761781202-0.4350979575830.2582581180840.4898265644770.1333149722040.0862207483805-0.1646450862110.1969488320920.02216783452231.04909964573-0.00994603694247-0.07387848204860.87904616512-0.1412470576210.77426921302-80.971887896618.522213741833.670156125
31.32161983153-0.785317686199-0.5476325031333.39365084762-0.8973016809330.713333169934-0.033134511279-0.0600939953897-0.0169050028503-0.232149766228-0.04304779327090.601306612886-0.065793281598-0.3323700563640.03427177717610.944771408506-0.03290145096290.01272508686780.909729146657-0.04691190925890.837220898602-90.174119273416.942423432521.563203464
42.13911300645-0.948266989506-0.7704657133692.01908406657-0.3201187503832.413785283160.2113682343180.08103691922950.344504751204-0.144731025264-0.0287785174377-0.241725151642-0.2989277286310.0601599416437-0.003754288438720.980989745343-0.0475488200749-0.01440133247590.744174435668-0.1509099792490.808673733907-75.372580738231.308863815712.7831441175
52.631669730580.631115307946-0.02486601670441.99149312166-0.8365501230580.8767062792640.281899462827-0.2855277703570.3667785848240.318075421553-0.108388081772-0.434941873227-0.2015416449360.361641479639-0.02654796603891.0748479737-0.105446472415-0.1802852009081.0834206624-0.2772235259381.05267968955-55.189141094229.097350952429.5662357416
61.46632686035-0.8355978284890.1088206725430.8623199405030.3191466799332.453429910050.0468222670866-0.2990272923920.4140433871350.40054374661-0.00847552750322-0.794531411464-0.1195852071540.285331263324-0.01531636415231.13519208695-0.0904878279425-0.2302530123491.36567176423-0.2938391485011.33944169454-43.947498695425.949902262832.8177161128
71.93589059723-0.345490295911-1.403765826311.47368842998-0.6277077298872.163653275350.09353631326090.3165641408240.258646895684-0.01029846497760.240089608269-0.080759547773-0.345273728502-0.1408597353460.003250968472971.00514914845-0.0684644746298-0.01279058863610.887148542151-0.107507069330.967436963713-62.212353771931.3433281984-14.7670470645
83.14891071343-0.3971271604560.160116876753.26912684882-0.7142101772851.30488058815-0.00947515611870.1570741042920.0754459606055-0.09337372038270.0365191326199-0.0416126680482-0.1598676753690.137927223316-0.004645409016581.03299923071-0.05331281513630.01279720596190.883350074203-0.1847335587170.847173436681-57.285490820419.8763789451-12.147207967
92.0220014838-0.88367698229-0.6799622823172.35881391157-0.3635507926193.08005220155-0.0434073324942-0.1121138461770.1041035048150.2189068417050.104494010232-0.42790950227-0.07853765577020.455259202958-0.01433060364981.038681642410.000745939678918-0.06125543204431.01608324114-0.2568104166231.16921010234-45.69925921116.81450848728-4.49214403606
101.92655671006-0.5407512047090.8846874466044.18442618227-0.157476513462.049464109340.2744291768490.259006871313-0.09354284019760.0541592945533-0.3071629877390.0740825404361-0.2461763438580.0532686292369-0.1003576689281.10520152239-0.06366342358690.1346009785250.908848544569-0.09252092961150.853253033829-61.273432512740.5437187294-42.3444749004
111.02101812008-0.7570043932751.600164769321.43387749688-1.283644478112.976126819320.1064725714560.6540325691320.444026240564-0.403868260068-0.0775127484547-0.790790108813-0.01609220668680.889280862940.07746833804191.00041095404-0.2290516477180.2164784466691.13312714192-0.2346494270761.14176678489-44.120738329743.556323217-40.7346254684
121.602390218970.242785761109-0.4744140765411.66827082305-0.45933155971.546588480630.0634914256768-0.04100467532910.3162800475860.2211292886020.0832103694691-0.30131585554-0.4080310460270.416517675550.01714660559820.986011767799-0.1489281935980.07468054397820.845516561051-0.2076056191181.0793771378-46.260754262143.1437360504-29.4860261356
130.719899956128-0.4794307452690.07805516479322.178812293710.2499100573831.53592624497-0.022807778424-0.0296556291984-0.129928028019-0.2245687518030.183034689036-0.4702711797040.02432946239270.4166232623940.01236786418491.00469266112-0.06016076403280.1193810064980.958366284799-0.1965121157351.03834358407-45.918298261224.1032544123-44.7391752873
141.65344096021-1.092513925120.8816481271433.500958440390.5949389946460.917724870861-0.3135547775780.444815463718-0.641507761866-0.7052795543720.2622095333850.2695506366970.116807008068-0.3679554249760.0410957667041.051331026560.02561614461760.03921527187640.987705585717-0.212322335041.13432712348-50.15035261313.149188137-54.2096359032
150.406714911177-0.569948992915-0.6082884309983.7197066193-0.4446938477281.75299029377-0.6192632038140.9898538504541.0665787576-0.7511144841590.0803164300803-1.26720707702-0.9279721525290.265269344766-0.001262633866741.4804171084-0.1056437261130.05445855192031.04640635257-0.08187305309441.2529953593-45.530611758933.1047993457-55.0248089802
162.2297789939-0.645867049311-0.2428547075421.059681442740.3158655535251.46380058628-0.1214035657930.5515246740080.00694592450004-0.4000300264280.0418156698786-0.0799345222281-0.1680233934140.244729708132-0.008598570379871.25801358039-0.2747696545730.0977882429180.977418028923-0.003074138056890.85325013462-76.444397120966.1558061454-71.6933421132
171.94520089546-0.0680264230373-0.1567273855210.635255572538-0.3525642280291.78730467916-0.1547842746390.001668349898870.304089872035-0.2093610707040.153184293968-0.264018079421-0.3282123580840.327962970536-0.05244047726580.984180674076-0.210084332423-0.0097690585660.760166647068-0.1250774058190.990262021344-70.737886217771.8460198823-43.6963304542
182.711270992710.285558853652-0.7407927825020.783932171458-0.725275853372.06985719288-0.0732920399191-0.238917505632-0.139501070902-0.154983442791-0.0135357683887-0.1583816327210.1221195985570.1199725253460.02972467426760.840216298293-0.131480008246-0.08026354931630.755853357041-0.08442668256610.821616450748-81.02628092358.8117259244-29.1831594948
191.533277171710.003454145581210.005373930997761.43093303412-0.426152345212.13740919458-0.0686999085281-0.040444033070.433249151805-0.14269509847-0.02758405004080.21297045002-0.556595659555-0.413810496279-0.07357172888791.02410930601-0.00778549608712-0.1433832910890.764312455842-0.1409332773391.01419737673-98.635977724179.4203404786-43.7848810189
202.832190299280.162623834632-0.695016370121.179644605141.381572882922.515075831570.0744479842889-0.230636564376-0.0343754129372-0.1279077224190.02347142915760.139289797359-0.1254582065360.187481122401-0.01508102647160.906264790733-0.0520140583425-0.1286408477140.786765617139-0.0243281207780.948790716191-121.13015579551.8471177441-47.9623399455
213.08297643972-0.199812394393-0.04845354300772.752965419010.3520544710473.010366961970.1384206580370.1184431669790.193307476842-0.5717183535190.16316401320.131247501212-0.698991100512-0.122890186890.006949798209281.32050463816-0.0335963300943-0.1103683197450.799798712602-0.06928381740470.904234700901-112.66359085956.3371426848-70.5001373782
222.96990028232-0.270602761628-2.206170330882.758532164640.3868999231714.18373461874-0.220778401647-0.214601141543-0.8957863772910.246841312769-0.01474679743870.06082356160360.191172027745-0.1785611530980.04982906377560.801999026077-0.0437906599304-0.07235581812780.8865531602660.01390696848950.932624608807-147.53800372736.5720774914-35.6954829492
231.619921156170.0298569382936-0.1515359462091.44402464097-0.3123834800531.66905598173-0.01788484043770.130180031939-0.0974620107738-0.123733117822-0.09282587909230.373917652173-0.0639523406014-0.471527085912-0.04293383273990.7560919734280.0899411368955-0.1746266157520.706313488722-0.008164014555260.861790611828-150.77067132148.856980362-44.7000058871
242.160395508290.0160113288987-0.5302974539581.906373306250.634880271022.26361429004-0.1154714707450.1813670104040.59283218268-0.280908823837-0.1240901619980.0837725293854-0.785729877629-0.552194057718-0.1385850555491.089316710990.132178465458-0.1483049473870.812210726544-0.03299564475790.97128388521-152.98086566360.8361226162-46.4116368401
252.70693781512-2.15684729437-0.3475048219273.970094731390.03738134124941.15309964176-0.308762357099-0.2396025354060.7160669621010.517648383255-0.13506029642-0.135217876765-0.8042639939030.3110720641540.002160763291320.9053724033380.105987621527-0.2368352819560.700848772982-0.1194761736180.96574322802-142.44308673757.4296650829-38.8028056311
261.419104344780.266482405130.08598324594811.925326239471.003898638622.048957805550.01267724763210.298173112796-0.0561131057755-0.190307095693-0.0802689407065-0.02618607267770.09978594000320.0048464884789-0.05139765949670.8442755139370.0502910910595-0.09671247901130.763190210733-0.01293527099380.882229326137-148.77101514634.791354001-58.1010547389
272.82093429865-1.863471325480.03433361416622.080485400660.6649716814390.51530913482-0.4988764803-0.319157284184-0.2644322196630.1825661040520.2124544329330.2105539168190.632568783077-0.0696872809684-0.07735944961171.066468658760.0899120795528-0.0374193028760.927043101042-0.06704207764630.911929226848-150.43116156119.8254692281-66.9130699501
283.288528030611.39840802906-1.219292790224.14587075746-1.237550375263.478912915640.392316880220.430781270755-0.436369673769-0.123679435560.394696926728-0.3534787019360.9348548909450.47833642889-0.005922741707721.016984404470.12814520381-0.1955509689330.904750678102-0.06104790162521.00110770573-143.82005264422.4266223367-57.8920296475
292.225630950260.613035697816-1.508877510731.76194481071.694148797613.867745480550.189591408752-0.0689523267323-0.0272671980620.316922188591-0.2268481511781.4693953794-0.338122133756-1.45830184091-0.0749931171870.9832715586540.0497208271741-0.01031773805651.06518303107-0.1607163930591.15923025397-160.59359934931.4417781818-51.982750268
300.9739226810180.1684730632490.4604539430551.3739573249-0.06706951297562.77826795453-0.0715730642008-0.05280096041170.0128030025549-0.06078811251360.1389808560490.6205230132810.0120961000369-0.500589112138-0.03645905536560.9445205615320.05805049371990.01234414621840.9822243401790.09334635034761.19336795484-173.19757428118.9995529324-7.08648754328
311.613758222990.1863714587050.565835570911.28232809611-0.09906641055451.80260702488-0.1107052559550.09445430906370.3520065993920.1059415126410.08871603941450.228498873912-0.459095843794-0.2409416276850.001047741589771.234575945660.135630467518-0.02202603238910.716491093410.04483932762641.02184934471-156.27914472842.9377525675-9.59214749408
321.889175508860.1743527009240.06778990531451.59178785038-0.3386345031411.21229292462-0.185310725943-0.4610142396660.2239842593530.6015688375880.08049612533190.0623617444644-0.406486724261-0.0879006483165-0.07068393142081.275742654360.1256979754750.006134651381890.73336342079-0.1014385209710.861815316227-146.6388956635.155757043614.0042705068
332.11654175611-1.108134279071.422130461924.03134744253-2.263057037681.61913981836-0.178164097977-0.1337576722540.2060353714630.1419419064-0.00666065126025-0.222978938527-0.08667413147250.363414597333-0.03110911097471.044918990820.01182447532420.002416398426130.855144693637-0.04460039745620.954143958402-120.70371426512.489181908316.850644839
342.120544717630.2498052593951.001639998581.99484331002-0.02222750084551.97958564489-0.192306744574-0.009661953488810.149078001502-0.06480165480470.134730166786-0.149158856415-0.2447534231190.1611232126070.006604847624070.827879175868-0.01259260770130.09154862329070.698024593578-0.01138524357370.754522279148-129.5112247954.298799451049.97444217748
353.255247595130.616180385680.006998933076931.382359008211.926137542952.983458467030.216746939118-0.311515916812-0.6205723192110.938252804077-0.2541647915660.38924170253-0.0571379665692-0.1387056166230.05901477369620.904405214356-0.002110674548690.02834422794320.6947257064340.01809680333780.985439942461-132.260917682-9.0985441437815.8503418963
362.222799503140.426598941780.2395342602763.85148596316-0.01294614468052.79531923749-0.063110215095-0.0860450505593-0.0392177483950.009768385603520.03850290159510.43412761348-0.196990521394-0.129061644688-0.03915261165840.7890226954450.001678649251760.06853804946160.6481780295720.0005159875849690.824570907271-149.530818889-3.826557669718.79460737148
373.80238375520.9037468056811.391933340791.988234788851.215349218963.35734377228-0.3289717255830.173486567472-0.00815533210219-0.08262414833570.0603868107149-0.387799833987-0.05381695165860.246971408355-0.004127806632751.01477711294-0.00189744099239-0.02427048249650.7507505473050.007832123319830.923164375708-98.381946396-7.571979084821.2672126115
384.059536834020.3585187651520.3859507137521.057032296270.3575141654510.38263246307-0.00737248052113-0.696010545285-1.058511054380.303664424433-0.0703130346110.04603408413860.4027504291540.1917750998580.03189662998331.256608291740.101246204896-0.05411778776310.8163767059790.07518725851710.788813774421-106.400480636-14.049329598735.5431504763
392.199162993160.07830857315240.4503180358971.29670799806-0.576595561221.66776020136-0.180283930724-0.5741657773830.005956021429170.473220333161-0.02850059058480.0705950747753-0.267509577861-0.106346389391-0.01957560895491.031818091050.004661141082210.05401552813570.811619453303-0.03117263931730.653068555759-113.342154533-5.0808720418234.1575919095
401.17904410922-0.01038231305570.1827404487832.213051988720.7043521551351.47822056986-0.156947107233-0.0545639601975-0.2039148698340.0326162898366-0.08027396330510.3725002533050.461345991067-0.105260493223-0.02204579511650.946570700203-0.03442697692990.1151194570590.6836138854680.02243517927740.847694238313-112.737453264-24.931419228420.129442851
412.62964529960.7164992485480.3393674306551.398413155751.653799422662.24668883561-0.126800951720.165381589896-0.6525795059350.1243174646910.293124023919-0.03333098066710.3770808782910.4413667153540.006981469965031.11115843653-0.03079590586690.1755837871260.850445455175-0.02733057315010.937009547446-109.871531914-34.55341370768.97365312048
422.634383773990.2758952874811.766448946683.32400783560.68988598533.219336934840.659969837828-0.977395959108-0.0870354720211.01070563877-0.482882514331-0.8985570694410.64034026511.195293281830.07849131766541.34315302278-0.00224716194026-0.05796586462251.058799048680.06689363674731.0243206933-101.017885206-28.356137544426.4605863979
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 365 )AA1 - 3651 - 365
22chain 'A' and (resid 366 through 761 )AA366 - 761366 - 447
33chain 'A' and (resid 762 through 819 )AA762 - 819448 - 505
44chain 'A' and (resid 820 through 991 )AA820 - 991506 - 677
55chain 'A' and (resid 992 through 1061 )AA992 - 1061678 - 747
66chain 'A' and (resid 1062 through 1140 )AA1062 - 1140748 - 826
77chain 'B' and (resid 715 through 794 )BE715 - 7941 - 80
88chain 'B' and (resid 795 through 890 )BE795 - 89081 - 176
99chain 'B' and (resid 891 through 1044 )BE891 - 1044177 - 330
1010chain 'C' and (resid 20 through 42 )CG20 - 421 - 23
1111chain 'C' and (resid 43 through 63 )CG43 - 6324 - 44
1212chain 'C' and (resid 64 through 150 )CG64 - 15045 - 131
1313chain 'C' and (resid 151 through 218 )CG151 - 218132 - 199
1414chain 'C' and (resid 219 through 243 )CG219 - 243200 - 224
1515chain 'C' and (resid 244 through 267 )CG244 - 267225 - 248
1616chain 'D' and (resid 1 through 307 )DJ1 - 3071 - 307
1717chain 'D' and (resid 308 through 761 )DJ308 - 761308 - 448
1818chain 'D' and (resid 762 through 856 )DJ762 - 856449 - 543
1919chain 'D' and (resid 857 through 1140 )DJ857 - 1140544 - 827
2020chain 'E' and (resid 715 through 890 )EN715 - 8901 - 176
2121chain 'E' and (resid 891 through 1044 )EN891 - 1044177 - 330
2222chain 'F' and (resid 20 through 42 )FP20 - 421 - 23
2323chain 'F' and (resid 43 through 106 )FP43 - 10624 - 87
2424chain 'F' and (resid 107 through 135 )FP107 - 13588 - 116
2525chain 'F' and (resid 136 through 150 )FP136 - 150117 - 131
2626chain 'F' and (resid 151 through 217 )FP151 - 217132 - 198
2727chain 'F' and (resid 218 through 233 )FP218 - 233199 - 214
2828chain 'F' and (resid 234 through 243 )FP234 - 243215 - 224
2929chain 'F' and (resid 244 through 267 )FP244 - 267225 - 248
3030chain 'G' and (resid 1 through 294 )GS1 - 2941 - 294
3131chain 'G' and (resid 295 through 795 )GS295 - 795295 - 481
3232chain 'G' and (resid 796 through 1140 )GS796 - 1140482 - 826
3333chain 'H' and (resid 715 through 768 )HU715 - 7681 - 54
3434chain 'H' and (resid 769 through 872 )HU769 - 87255 - 158
3535chain 'H' and (resid 873 through 890 )HU873 - 890159 - 176
3636chain 'H' and (resid 891 through 1044 )HU891 - 1044177 - 330
3737chain 'I' and (resid 20 through 42 )IY20 - 421 - 23
3838chain 'I' and (resid 43 through 63 )IY43 - 6324 - 44
3939chain 'I' and (resid 64 through 150 )IY64 - 15045 - 131
4040chain 'I' and (resid 151 through 218 )IY151 - 218132 - 199
4141chain 'I' and (resid 219 through 243 )IY219 - 243200 - 224
4242chain 'I' and (resid 244 through 267 )IY244 - 267225 - 248

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