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- PDB-8bud: Structure of DDB1 bound to Z7-engaged CDK12-cyclin K -

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Basic information

Entry
Database: PDB / ID: 8bud
TitleStructure of DDB1 bound to Z7-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
Chem-RP9 / 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: 3.2 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)501,42451
Polymers496,5589
Non-polymers4,86642
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)166,85314
Polymers165,5193
Non-polymers1,33411
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)167,33319
Polymers165,5193
Non-polymers1,81416
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)167,23718
Polymers165,5193
Non-polymers1,71815
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)249.626, 249.626, 218.222
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_2chain "B"
d_2ens_2chain "E"
d_3ens_2chain "H"
d_1ens_3chain "C"
d_2ens_3chain "F"
d_3ens_3chain "I"

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1METMETGLYGLYAA1 - 3935 - 397
d_12ens_1LYSLYSHISHISAA709 - 1140409 - 840
d_21ens_1METMETGLYGLYDD1 - 3935 - 397
d_22ens_1LYSLYSHISHISDD709 - 1140409 - 840
d_31ens_1METMETGLYGLYGG1 - 3935 - 397
d_32ens_1LYSLYSHISHISGG709 - 1140409 - 840
d_11ens_2THRTHRCYSCYSBB715 - 10397 - 331
d_12ens_2RP9RP9RP9RP9BO1101
d_21ens_2THRTHRCYSCYSEE715 - 10397 - 331
d_22ens_2SERSERRP9RP9DD - U1101 - 1201801
d_31ens_2THRTHRCYSCYSHH715 - 10397 - 331
d_32ens_2RP9RP9RP9RP9HRA1101
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(-0.472551015027, -0.513353693058, 0.716354328542), (0.506291794557, 0.507189850787, 0.697443240718), (-0.721362708325, 0.692261829861, 0.0202336836996)-127.198625338, 79.709018583, -108.478457344
2given(-0.516611208066, 0.497925575832, -0.696550773909), (-0.547713485972, 0.433117429747, 0.715834638261), (0.65812065534, 0.751318449781, 0.0489672342777)-179.426037444, -28.803672415, 34.1757758217
3given(-0.507356726723, -0.5196928928, 0.687392499975), (0.498142751393, 0.474025440942, 0.726053497048), (-0.703166375109, 0.710787716912, 0.0183812513984)-129.101938411, 79.4948901196, -107.479293336
4given(-0.514154674966, 0.500584160963, -0.696462826002), (-0.538406797765, 0.443723465226, 0.716399055365), (0.6676549186, 0.743320243368, 0.0413754210776)-179.486165273, -28.525718393, 34.4284477447
5given(-0.550465886987, -0.512764356245, 0.658832317231), (0.484081424131, 0.446911715378, 0.752286576691), (-0.680185623249, 0.733036584095, 0.00221004600402)-132.378815776, 80.0801874117, -107.024723464
6given(-0.48951505542, 0.52001342118, -0.699972179668), (-0.524999964613, 0.465175117504, 0.712732170742), (0.69623993542, 0.716378497616, 0.0452968042933)-179.034578503, -28.6345229863, 36.9461760635

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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.: 39 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-RP9 / ~{N}-(5-bromanylpyridin-2-yl)-3-(4-oxidanylidenequinazolin-3-yl)propanamide


Mass: 373.204 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C16H13BrN4O2 / 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: 1.50 M ammonium 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: 3.198→216.182 Å / Num. obs: 106779 / % possible obs: 96.3 % / Redundancy: 21 % / CC1/2: 0.999 / Net I/σ(I): 16.9
Reflection shellResolution: 3.198→3.386 Å / Num. unique obs: 5339 / CC1/2: 0.447

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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: 3.2→60.35 Å / SU ML: 0.3363 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 23.3402
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2197 5242 4.91 %
Rwork0.1894 101475 -
obs0.1909 106717 96.3 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 139 Å2
Refinement stepCycle: LAST / Resolution: 3.2→60.35 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33718 0 264 0 33982
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.006334657
X-RAY DIFFRACTIONf_angle_d0.935646882
X-RAY DIFFRACTIONf_chiral_restr0.05615169
X-RAY DIFFRACTIONf_plane_restr0.00665985
X-RAY DIFFRACTIONf_dihedral_angle_d12.042912947
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.15099988992
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS1.1890700933
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.844627157479
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.769036347946
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.739807833236
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.61074578445
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.2-3.230.3857150.3745174X-RAY DIFFRACTION4.43
3.23-3.270.3463220.3815628X-RAY DIFFRACTION15.27
3.27-3.310.4243600.35871155X-RAY DIFFRACTION28.37
3.31-3.350.2997700.34291663X-RAY DIFFRACTION40.54
3.35-3.40.3134940.32612068X-RAY DIFFRACTION50.92
3.4-3.440.30781150.31312358X-RAY DIFFRACTION57.67
3.44-3.490.28961410.29482606X-RAY DIFFRACTION64.17
3.49-3.550.27591470.2852867X-RAY DIFFRACTION71.12
3.55-3.60.31751810.28033153X-RAY DIFFRACTION77.39
3.6-3.660.27871470.27463349X-RAY DIFFRACTION81.19
3.66-3.720.27961740.26373581X-RAY DIFFRACTION87.45
3.72-3.790.29091900.26683840X-RAY DIFFRACTION94.67
3.79-3.860.2892380.25694029X-RAY DIFFRACTION99.3
3.86-3.940.27041960.24964073X-RAY DIFFRACTION100
3.94-4.030.25312340.22964058X-RAY DIFFRACTION100
4.03-4.120.23342060.21254097X-RAY DIFFRACTION100
4.12-4.230.222080.19984073X-RAY DIFFRACTION100
4.23-4.340.20621850.18634099X-RAY DIFFRACTION100
4.34-4.470.21172380.1814091X-RAY DIFFRACTION100
4.47-4.610.20252080.17444101X-RAY DIFFRACTION100
4.61-4.780.19812350.17094048X-RAY DIFFRACTION100
4.78-4.970.19592130.17264107X-RAY DIFFRACTION100
4.97-5.190.23352260.184105X-RAY DIFFRACTION99.98
5.19-5.470.21011620.18294152X-RAY DIFFRACTION100
5.47-5.810.21212110.18614113X-RAY DIFFRACTION100
5.81-6.260.22982320.18844135X-RAY DIFFRACTION100
6.26-6.890.2692240.19084122X-RAY DIFFRACTION100
6.89-7.880.20242290.17174144X-RAY DIFFRACTION100
7.88-9.920.16732350.1384177X-RAY DIFFRACTION100
9.93-60.350.18862060.15594309X-RAY DIFFRACTION99.3
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)
11.796278656280.62448708057-0.3224623102471.02099530071-0.3501222230311.22452954866-0.091436010246-0.308170063494-0.2227841115290.3138374365560.00814297714391-0.2076046941690.0881669249440.348336800005-0.01775971973021.425513823610.135295304404-0.3209299151351.21513774322-0.04087749303341.37056932392-57.6053433465-7.708898201327.8572900196
20.803536961983-0.139634971146-0.5344408750932.50656938189-0.009858467638910.7798596260620.00222954003455-0.5148118856760.1830179748260.5297636721890.209414489197-0.440071827449-0.2043315831720.208011771101-0.00459985256041.5673796828-0.0527210915669-0.190710911961.38106011314-0.1703870976631.19141338999-72.9798614459.9954185441139.8913348776
31.64424716328-0.970843377751-0.3166500167273.10341902426-0.6737277090690.9656504498570.162798894761-0.03514345380660.05225326667550.180300480739-0.128573588895-0.0054675232814-0.219032281254-0.1865375000050.009864898873191.32301995298-0.03763584331060.04409235758910.962491277417-0.1235428702941.0504601883-89.089012033517.985239608824.6252121268
42.03352034978-0.6780738061490.1421376081330.658319754464-0.3433351525321.455914346720.170301107782-0.0882547028350.3913516460870.214825638971-0.0242862005702-0.435216943921-0.3136847077630.3416946134910.02577154267851.52124951356-0.103451872857-0.1326790534571.09130443371-0.246913112881.32899608858-62.758594017629.005615223621.1768573527
51.43467273271-0.0872248282913-0.6671163190781.0459191064-0.5925620428132.171490067750.1200603510820.2006742178520.2450994507830.0890901289730.163940079589-0.163519834389-0.33550234184-0.12295422697-0.01848965570321.36917202693-0.0646078825815-0.01994851139471.14523684935-0.1243300670421.34755922676-62.1739815631.353555023-14.8995787935
62.935624697220.433526536615-0.6480811869871.85493588932-1.146526489871.40782066633-0.267041845708-0.0638409114760.04641582543811.438315962720.4008912497820.0287442231038-0.850688007012-0.43394702372-0.06985366596841.62428322777-0.03035265404370.03532749615061.48364289924-0.2207318099041.32136039426-62.193150221929.7896996116-8.62415939211
71.06093314750.4910224939080.2567826888342.04952005086-0.2603462206941.910831698270.1083545874890.136875729535-0.0674181675972-0.140573629191-0.09718226709160.261360070196-0.247779640988-0.126301004132-0.01472755114341.38800217173-0.07042979609230.06442067833131.18434724969-0.318888058151.43788152987-57.222849211912.4836042542-12.2731265223
80.5228354957380.5112889725940.0008215041344831.15522678873-0.5269406347360.2156477578640.6931814779240.07777818223410.0599131259856-0.490730883851-0.630761053021-1.23525283430.9221476733451.82011903548-0.07366308363591.61398446433-0.07839052681070.07772670676471.90181432779-0.05004249937482.06168189578-41.335073570918.2674252807-15.6327565324
92.60340564556-0.175204538026-0.8557472914192.12681159864-0.3653588745981.26326325384-0.0866082488842-0.005689798020040.111414585480.1404201734980.0307264552782-0.4073341713970.03650388523550.636970148215-0.01151166053391.27289279390.00527770392675-0.1099291127851.28866574605-0.2518192576671.63714820688-41.23048242655.34578114181-5.4830379878
100.466118566778-0.03910628480880.1486535262070.429214005229-0.139660522940.0707243277911-0.230330616895-0.643572981857-0.9885203996070.3749668949820.3199131900110.4911308796260.5261117660090.422953656445-0.1185491704731.52072054278-0.0925377048262-0.118771421081.60164400630.1010232505921.70488959577-70.50808636137.229735107272.35490920722
112.02837648793-0.123357961470.7056693568734.19198370995-0.2813874800222.004546671830.1929812829210.3957649352190.08259890393470.506205838979-0.3052182444450.2811814051040.1153325876470.0160063107354-0.09639370093161.25993121628-0.05208277905890.1020999831721.16933632392-0.1189423114931.16970286995-61.0877515240.5054975921-42.3481885242
120.830560805237-0.8387593933711.167933737131.67484462271-1.139446420332.69253340176-0.2578158880730.5115668926770.851307349805-0.7170649879410.0658178815161-0.8763228509040.2570974303580.5122023172850.04341411222271.38879541718-0.2377531034140.1518513169361.30100206859-0.3506248069661.57420258599-43.902192774543.5466123947-40.7637498812
131.571861371160.945324057979-0.9120409343531.26467059927-1.340240412731.88648293653-0.0105447887812-0.1303840879740.3483139091910.5048842624560.121257928494-0.519121517209-0.3716736069070.278618540698-0.00485917792731.27586609-0.157935563884-0.04884215134911.12674266974-0.2301911625431.47676237789-46.177094477843.0925976907-29.5142754516
140.389330532023-0.439007724252-0.2818812956962.185960321520.4051791961351.224981785060.0590019124426-0.113217216868-0.186977506344-0.05900378291280.092533075631-0.675900424879-0.002136793429460.299288275725-0.01248619968871.19889798640.01125444057480.1501618723091.12743669168-0.228615355951.49375585971-45.707608257123.9522504102-44.7725061053
151.35170004844-0.6532384234980.8141670809183.159582874040.8040379937220.902255520114-0.4675123533840.548986658384-0.154946815034-0.9322682259350.371128437281-0.2592397937970.377471093858-0.4751412700870.01189747513191.421560367870.0834664738592-0.03317649140051.26817858342-0.3504228501711.61045703165-49.724669615913.4020999649-54.2313330071
160.236635124432-0.6645020400670.06736169024063.65531506377-0.9836633776111.00219017171-0.8364710647781.469629773741.34131130988-0.04489900757870.489100164173-2.25185868841-0.6707217713050.2877564704690.1249673229951.67022196477-0.0945995690603-0.02370750823921.40041362165-0.09044360618331.86713716646-45.304977321433.0068876-55.0214092682
172.29458424088-0.7253883857320.02744278132911.01266174930.5228322424891.30918929587-0.1877805311790.3373062100980.137553858319-0.513900962790.183564047497-0.212791936763-0.3082781154310.302411475115-0.02167836286111.52151597019-0.2767003336220.1006946545621.02344948961-0.01003371273810.961433838731-74.440276082866.9562312414-69.0181868387
182.05480270257-0.151622805318-0.1849626434682.12067042737-0.1474987789172.01979926013-0.0980006251848-0.3114316144370.0293906825549-0.2739382747550.0626386899809-0.1711851250690.01387583005840.166572203282-0.008327513144321.06021339652-0.128900834512-0.07357074756421.02455308164-0.1910488091620.968185881502-75.508835481165.8114208597-34.4512133567
191.162909190920.2258219509970.1427760804851.50678915821-0.896682351882.65763159225-0.0717489263969-0.1356612708790.345518565786-0.131586045109-0.003628888431750.215248982923-0.50309197692-0.483367554106-0.0532573003311.234629034210.00322763682131-0.1489031679940.990466612368-0.2120391435451.09152463505-97.011389651377.2620283015-41.9072922624
203.44209204811.305396230210.4254934525590.52445315140.002842494795772.14528480936-0.493578128669-0.383425669998-0.2016101920450.01798344179420.392097944320.452365243041-0.0307115752550.3367434487490.0648932469631.22380177044-0.0383002973345-0.1737037565721.27334746441-0.09880204283971.26306134776-123.45966758155.0478752893-38.2520284965
210.92258179431-0.238628245697-1.187585051470.4985559905190.5576913767282.23395397634-0.0268932712438-0.123184379096-0.038656174490.0938598144205-0.374620258975-0.767628832478-0.0889479787425-0.261391058445-0.002139253769481.35118069813-0.153800001103-0.1182201166151.37558770841-0.09333177453651.35180380986-125.55099125447.9516957816-48.7235617465
222.57322596334-0.3173713772340.03349752291981.529150067090.4088456874511.045631544040.218810596411-1.08597578215-0.565701274521-0.231617194092-0.3132586136240.114683426672-0.566070662910.548585858511-0.04898704751761.19808271978-0.0619578053133-0.15384892261.29171818314-0.162263426061.1416497706-118.94580430856.3384323879-42.5545203191
232.274921623370.320317884244-0.200209153032.35430285487-0.1418526684551.9337948296-0.3478674796580.0364114815756-0.143519511973-0.02493232360010.271539731980.253705133607-0.168253798827-0.0263938934745-0.01908775736831.188984559230.0687258713279-0.2957742685651.12429520356-0.1664315452741.01779769275-114.09320129247.4185337627-59.0791495066
240.652062070228-0.864601122593-0.2220291199572.24618158171-1.0844407031.523137374810.4573323189930.8532658750170.883153011764-0.51386222611-0.388585555751.530541996580.46528131187-1.822921498820.1967974278651.715885130010.16785361565-0.4461018279231.93096492214-0.230625545431.83301720539-131.1065292154.0566066251-63.9585280558
250.238254241397-0.4129202573710.1569178929061.68534857391-0.2170718070581.28403415617-0.3314081098090.6484854394990.490636143286-0.4109909678390.4073079854330.341644472628-1.06866666801-0.4122782452260.008752406227821.595786742910.14787964755-0.3761878349331.129095971830.0104585631341.27862204395-117.88521347457.7545507679-68.2927003009
262.021041606360.2551484893120.06741239529211.473987774780.2091610138151.761199023380.2914424907630.7639044827090.554280666031-1.02881731455-0.05264979450570.243760082424-0.830237201649-0.2391310860110.02122823470982.271202857290.193401456679-0.4365622434291.17764638047-0.005341985991541.26042111936-116.58467518664.596744205-78.1229172868
274.563510210430.351505535575-0.7433059294113.131646493951.228602207411.543194449970.001619353992460.194070559426-0.539551683419-1.01273773790.127228386239-0.2402145238740.4124418488360.1803730439470.01246753019641.39714198884-0.0156219164382-0.227846919191.11746383661-0.1922610241811.01099485329-109.05367247247.4134510356-73.3539822499
280.2662805365620.384317996613-0.4055143824030.59705242706-0.4489057295370.678569577613-0.4924591264630.1179896349120.948658049750.1038747823160.544876222297-0.0875623271293-0.1689553490860.0921756038715-0.1869484273621.526747423840.16564666265-0.04817320557962.16523841817-0.123300206772.18996188235-92.279117470553.6855165364-49.2642020981
293.3254806642-0.274702987731-1.923028733552.775068618590.6944884205994.119560237530.137992229364-0.57405634948-0.4452374473090.2438411137120.147672191528-0.02461932189390.3188163540810.08400259396890.05464341326431.1274772289-0.0279363790742-0.09979802059641.159656289660.03497133787551.24765254903-147.40434805636.8213401122-35.879914896
302.201565402440.391981725252-0.3875499032831.84401979843-0.379640515191.58239496656-0.3047081368120.234407260352-0.387430901557-0.06998532207760.01753145710770.358101758183-0.0888068443446-0.626755223337-0.02707150994650.9921311739610.0955034047289-0.221530266420.926389526552-0.05121340186781.08054627231-150.89914404649.0833243518-44.7128183769
312.06225236408-0.0916422567543-0.3836263912611.981219375560.6847921862542.39773787907-0.235855787079-0.2077378834710.0939839739415-0.271865197072-0.1572154582350.173374362223-0.927111919044-0.562271587697-0.126151348751.407370432840.204779339539-0.08616944405151.161364542010.02442054252431.12599336478-153.31236665361.063739832-46.3868933414
322.27351514697-1.68797818478-0.07113449836933.61618064632-0.3133753988381.32296257253-0.240123910737-0.3343483226291.140365637290.441324349895-0.269216153554-0.841957631721-1.599530826720.4578601304090.008701354022531.199552803490.0904578349267-0.342942597571.01654226295-0.2242431706971.30969650572-142.63608504857.7363208552-38.897583952
331.01359723715-0.0368715489102-0.0858865375132.018192442581.388220511181.94606233433-0.02307131653550.3638217584070.0800887256601-0.137491550571-0.038109535682-0.06681458807420.1567585048670.0749372919102-0.03353758880751.079430293020.0428475166651-0.1052112618631.044355326570.02595997126741.05957520545-148.9735669635.0217546923-58.312072943
343.07495631457-2.138071484140.6026239479792.231472136610.3037539213910.927982079687-0.119529005344-0.632521953421-0.827798486091-0.0711757955450.2585308810250.2778879084770.2276735594920.47380110136-0.07167846631521.300080898330.0662251460251-0.05450888525131.05996692727-0.05970203656561.09579589782-149.77465873119.7291591879-67.0137687222
351.548427620330.669370593184-1.100842000773.424587343971.269146474895.29039911120.185059472917-0.175392114688-0.6457248450870.0318978630308-0.1808494878380.7022180543990.047387593513-0.804218598158-0.01335305089631.296143579940.0479317545783-0.03925620692611.153440565640.07051830160491.22455216453-155.05978919728.7521510225-54.2062751438
361.11279412818-0.2300301646420.256816571111.55153580902-0.03281883292653.12039075594-0.01762518154720.0544536218736-0.0933025921241-0.03477736056940.0722511035030.874826389695-0.146085253937-0.551456651982-0.01631854088991.229470171050.1279216742650.04711266573831.181123994370.1237576577121.56290407782-172.9308353519.2525686173-8.19147442086
372.186584593370.512113503714-0.04430177185931.96559605319-0.06796813200862.29707824175-0.1281624046820.1604235628530.4493905582410.2312814856050.1260088951950.451431313387-0.506038534833-0.2043059258670.01811103579011.519248764660.172209320588-0.04293446068210.8698648597320.08749967794231.27801491974-154.65580535643.9147157723-8.20879681312
382.93771107638-0.226864334897-0.3557581170491.43640472407-0.5952158978991.79138678501-0.2112497117670.02692457446110.14672946576-0.3057303564850.102135093408-0.0614598180839-0.4038431423470.201909197276-0.002973233149711.58981809719-0.0171423513172-0.09465310733220.8967401566820.03429371092371.33997163466-136.60688293445.4282167417-4.54955847563
392.10567524560.338712403901-0.3930801193151.28744369808-0.3862218849421.13932948172-0.0379530454024-0.6217605685450.216935324770.8624599816050.05434429184760.0773821424572-0.451813839688-0.134059276943-0.04640470998731.725528798270.202961290540.1152311269321.0383523797-0.06077937274241.15573324658-148.60400573532.681755244917.8909596209
401.77617594706-0.5168603145721.195341011122.82237799013-1.629517079711.37763804006-0.0568235860843-0.01380800702250.4409809017230.4222425783010.0242766294114-0.0198656535539-0.4400821359280.496622813657-0.03025762409611.502936555670.00506567917905-0.02283478202621.09493269449-0.009067242313621.33323142738-120.59170864312.057318529916.9973329232
411.30327240850.152274626060.6480193554830.9920837878910.3592241778381.26310454275-0.01775332903740.1512076312980.1839640142120.436021587750.0418169016834-0.430213704038-0.245564528022-0.185597071304-0.0263438696761.30019784279-0.07625224406360.02211288407971.02288364917-0.1194844040181.18765225292-123.2801869780.22725780591812.8146729075
421.116747049350.4079957504330.6510402604951.95738705958-0.7501966440512.38829437413-0.5387167682230.02859304921060.591801500282-0.1693527867340.0188487628465-0.413482157689-0.4557164015620.2242211130350.1942947945691.348792346430.1522416926120.06921656334051.130755905-0.01699405823871.25886252932-126.53726135812.159842906514.6589100452
431.909166586860.150459983272-0.1152349290961.793616412050.1157222856832.647287341010.1174391275640.219643135286-0.022224172232-0.176557010370.09809684250140.373032333488-0.4577243392040.230635821646-0.01498864252151.2342895321-0.0421714207530.09501564605350.807043395002-0.003094850260380.87230776707-135.859846791-1.318207815993.91829996553
442.820162646930.6478151374290.03511595704651.875508400411.446650193252.723369845060.0877137244011-0.858536935585-0.5285524598750.942431707879-0.08729721245340.6143417365260.172132217273-0.2206935305140.06112546838581.38375434999-0.03754128957730.02319504678461.066513376670.1259785863641.32210899154-132.543887576-9.11757784215.909043182
451.52251167960.886222980815-0.4911008702922.41570302445-0.08430908748911.53017497606-0.0320612772368-0.3873265954860.142990376340.995098422814-0.1243090397110.487732774847-0.366069330186-0.239932515758-0.005449913204441.255994189970.02176917465170.2128211173610.9207746951040.02031769882721.02195571662-148.345556685-3.5946557425914.9996657446
461.887931986460.5698415263130.2414495821842.28169302457-0.3355079586441.87698402707-0.29188953964-0.163760903845-0.3940450508880.03438096052340.0505738400120.7057527908630.194577335513-0.393829192403-0.0507121033551.196566436970.07121131637050.07302330633580.9608217555010.08576111264311.19346728408-153.048684439-11.00338451458.1793407099
470.4642118938950.653683910255-0.1052517638040.454009745177-0.107375119345-0.0404470876816-0.83670806541-0.839528279379-0.367613149389-1.010987042481.10062570310.965247346279-0.7317248592490.617163009176-0.06720672243791.836557389160.0517956981671-0.1847346864861.167640660680.1063119403931.16054619765-141.13795712315.5426405125-7.05411329601
484.01321150421.006521732381.472318706571.958501901990.9859139584543.57874199094-0.09165264087890.30302427231-0.720732587953-0.3090461054270.0999946666481-0.4837754501940.3586341643870.198641072092-0.01336005753241.264585595640.0230840475715-0.006271395529171.07145114966-0.06423227468291.10596114751-98.4749273458-7.8922556941221.5220704091
494.312609805070.09781145194150.4437955785751.054762189030.4346566123430.485034771748-0.470166114236-1.1682001664-1.983116577020.381238470810.178026204002-0.1048037564630.5820884776490.3589250303870.02451106622271.797793690280.1549878603060.05369020885140.9613595224750.09923428687681.12135942664-106.382409592-14.352446852235.7692976475
502.28335389484-0.3184834361970.6274616200091.83713592771-0.3609008973352.11631410888-0.0139565918464-0.547624839720.2456026846580.269937492816-0.2210047026740.122434055689-0.229218045007-0.169508112172-0.01951273464481.341907846640.04793337931970.08787452428911.04455104357-0.1120831606160.806733852507-113.406124827-5.4374784075634.4443814534
510.8722501513020.3904858049040.03250163631962.229340787120.6764446703661.07427379427-0.176490124860.0218950295552-0.1249853935430.0115773928695-0.1616058706880.3893453658710.312630626135-0.420271332364-0.02164786228541.27594619747-0.02368261849810.154981393040.845738624111-0.02480665340321.03351542935-112.830374193-25.049545111620.3111566646
522.437355535980.6968602230030.2819007424481.449582412451.306333484722.2012802492-0.04451934490050.378184560163-0.558578569475-0.3796064356010.188510257559-0.1401704868020.5169759689470.3178634562790.00636899614631.534002242260.02579279932740.2305693129151.0684068619-0.08091740743251.07721320478-109.849538234-34.92691416499.53999982655
533.900844684640.6054108308262.88902759192.279423657290.675467562322.376257681870.132099606006-1.42235915617-0.4839093203510.994686134559-0.768312170832-1.343091362421.101068807881.245803150340.005449766734421.675662709250.1134235547610.04149025955241.299817422480.1167056119121.33257383281-100.993628405-28.78621941526.4400183652
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 828 )AA717 - 828403 - 514
44chain 'A' and (resid 829 through 1140 )AA829 - 1140515 - 826
55chain 'B' and (resid 715 through 794 )BB715 - 7941 - 80
66chain 'B' and (resid 795 through 832 )BB795 - 83281 - 118
77chain 'B' and (resid 833 through 880 )BB833 - 880119 - 166
88chain 'B' and (resid 881 through 901 )BB881 - 901167 - 187
99chain 'B' and (resid 902 through 1020 )BB902 - 1020188 - 306
1010chain 'B' and (resid 1021 through 1043 )BB1021 - 1043307 - 329
1111chain 'C' and (resid 20 through 42 )CD20 - 421 - 23
1212chain 'C' and (resid 43 through 63 )CD43 - 6324 - 44
1313chain 'C' and (resid 64 through 151 )CD64 - 15145 - 132
1414chain 'C' and (resid 152 through 217 )CD152 - 217133 - 198
1515chain 'C' and (resid 218 through 243 )CD218 - 243199 - 224
1616chain 'C' and (resid 244 through 267 )CD244 - 267225 - 248
1717chain 'D' and (resid 1 through 365 )DE1 - 3651 - 365
1818chain 'D' and (resid 366 through 819 )DE366 - 819366 - 506
1919chain 'D' and (resid 820 through 1140 )DE820 - 1140507 - 827
2020chain 'E' and (resid 715 through 768 )EF715 - 7681 - 54
2121chain 'E' and (resid 769 through 794 )EF769 - 79455 - 80
2222chain 'E' and (resid 795 through 832 )EF795 - 83281 - 118
2323chain 'E' and (resid 833 through 875 )EF833 - 875119 - 161
2424chain 'E' and (resid 876 through 896 )EF876 - 896162 - 182
2525chain 'E' and (resid 897 through 931 )EF897 - 931183 - 217
2626chain 'E' and (resid 932 through 980 )EF932 - 980218 - 266
2727chain 'E' and (resid 981 through 1026 )EF981 - 1026267 - 312
2828chain 'E' and (resid 1027 through 1043 )EF1027 - 1043313 - 329
2929chain 'F' and (resid 20 through 42 )FH20 - 421 - 23
3030chain 'F' and (resid 43 through 106 )FH43 - 10624 - 87
3131chain 'F' and (resid 107 through 135 )FH107 - 13588 - 116
3232chain 'F' and (resid 136 through 150 )FH136 - 150117 - 131
3333chain 'F' and (resid 151 through 218 )FH151 - 218132 - 199
3434chain 'F' and (resid 219 through 233 )FH219 - 233200 - 214
3535chain 'F' and (resid 234 through 267 )FH234 - 267215 - 248
3636chain 'G' and (resid 1 through 307 )GI1 - 3071 - 307
3737chain 'G' and (resid 308 through 795 )GI308 - 795308 - 481
3838chain 'G' and (resid 796 through 856 )GI796 - 856482 - 542
3939chain 'G' and (resid 857 through 1140 )GI857 - 1140543 - 826
4040chain 'H' and (resid 715 through 768 )HJ715 - 7681 - 54
4141chain 'H' and (resid 769 through 794 )HJ769 - 79455 - 80
4242chain 'H' and (resid 795 through 832 )HJ795 - 83281 - 118
4343chain 'H' and (resid 833 through 872 )HJ833 - 872119 - 158
4444chain 'H' and (resid 873 through 890 )HJ873 - 890159 - 176
4545chain 'H' and (resid 891 through 952 )HJ891 - 952177 - 238
4646chain 'H' and (resid 953 through 1021 )HJ953 - 1021239 - 307
4747chain 'H' and (resid 1022 through 1043 )HJ1022 - 1043308 - 329
4848chain 'I' and (resid 20 through 42 )IL20 - 421 - 23
4949chain 'I' and (resid 43 through 63 )IL43 - 6324 - 44
5050chain 'I' and (resid 64 through 150 )IL64 - 15045 - 131
5151chain 'I' and (resid 151 through 217 )IL151 - 217132 - 198
5252chain 'I' and (resid 218 through 243 )IL218 - 243199 - 224
5353chain 'I' and (resid 244 through 267 )IL244 - 267225 - 248

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