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- PDB-7zlm: Crystal structure of SOCS2:ElonginB:ElonginC in complex with comp... -

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Basic information

Entry
Database: PDB / ID: 7zlm
TitleCrystal structure of SOCS2:ElonginB:ElonginC in complex with compound MN551
Components
  • Elongin-B
  • Elongin-C
  • Suppressor of cytokine signaling 2
KeywordsLIGASE / E3 ligase / suppressor of cytokine signaling
Function / homology
Function and homology information


JAK pathway signal transduction adaptor activity / negative regulation of receptor signaling pathway via JAK-STAT / 1-phosphatidylinositol-3-kinase regulator activity / target-directed miRNA degradation / elongin complex / VCB complex / phosphatidylinositol 3-kinase complex / growth hormone receptor binding / Cul5-RING ubiquitin ligase complex / growth hormone receptor signaling pathway ...JAK pathway signal transduction adaptor activity / negative regulation of receptor signaling pathway via JAK-STAT / 1-phosphatidylinositol-3-kinase regulator activity / target-directed miRNA degradation / elongin complex / VCB complex / phosphatidylinositol 3-kinase complex / growth hormone receptor binding / Cul5-RING ubiquitin ligase complex / growth hormone receptor signaling pathway / Cul2-RING ubiquitin ligase complex / negative regulation of multicellular organism growth / cell surface receptor signaling pathway via JAK-STAT / Pausing and recovery of Tat-mediated HIV elongation / Tat-mediated HIV elongation arrest and recovery / phosphatidylinositol phosphate biosynthetic process / HIV elongation arrest and recovery / Pausing and recovery of HIV elongation / regulation of signal transduction / Tat-mediated elongation of the HIV-1 transcript / mammary gland alveolus development / Formation of HIV-1 elongation complex containing HIV-1 Tat / Formation of HIV elongation complex in the absence of HIV Tat / RNA Polymerase II Transcription Elongation / Formation of RNA Pol II elongation complex / Growth hormone receptor signaling / cellular response to hormone stimulus / RNA Polymerase II Pre-transcription Events / Negative regulation of FLT3 / lactation / positive regulation of neuron differentiation / Interleukin-7 signaling / transcription corepressor binding / transcription elongation by RNA polymerase II / regulation of cell growth / TP53 Regulates Transcription of DNA Repair Genes / transcription initiation at RNA polymerase II promoter / Vif-mediated degradation of APOBEC3G / insulin-like growth factor receptor binding / Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha / Inactivation of CSF3 (G-CSF) signaling / Evasion by RSV of host interferon responses / Regulation of expression of SLITs and ROBOs / Antigen processing: Ubiquitination & Proteasome degradation / positive regulation of proteasomal ubiquitin-dependent protein catabolic process / response to estradiol / protein-macromolecule adaptor activity / Neddylation / ubiquitin-dependent protein catabolic process / protein-containing complex assembly / protein ubiquitination / intracellular signal transduction / ubiquitin protein ligase binding / regulation of transcription by RNA polymerase II / negative regulation of apoptotic process / nucleoplasm / cytoplasm / cytosol
Similarity search - Function
Suppressor of cytokine signalling 2 / SOCS2, SH2 domain / suppressors of cytokine signalling / SOCS box / SOCS box-like domain superfamily / SOCS box domain / SOCS box domain profile. / SOCS_box / Elongin B / Elongin-C ...Suppressor of cytokine signalling 2 / SOCS2, SH2 domain / suppressors of cytokine signalling / SOCS box / SOCS box-like domain superfamily / SOCS box domain / SOCS box domain profile. / SOCS_box / Elongin B / Elongin-C / S-phase kinase-associated protein 1-like / SKP1 component, POZ domain / Skp1 family, tetramerisation domain / Found in Skp1 protein family / SKP1/BTB/POZ domain superfamily / SH2 domain / Src homology 2 (SH2) domain profile. / Src homology 2 domains / SH2 domain / SH2 domain superfamily / Ubiquitin family / Ubiquitin homologues / Ubiquitin domain profile. / Ubiquitin-like domain / Ubiquitin-like domain superfamily
Similarity search - Domain/homology
Chem-JIH / Suppressor of cytokine signaling 2 / Elongin-C / Elongin-B
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.79 Å
AuthorsRamachandran, S. / Ciulli, A. / Makukhin, N.
Funding supportEuropean Union, Switzerland, 2items
OrganizationGrant numberCountry
European Research Council (ERC)ERC-2012-StG-311460 DrugE3CRLsEuropean Union
Innovative Medicines Initiative875510 Switzerland
CitationJournal: Nat Commun / Year: 2023
Title: Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2.
Authors: Ramachandran, S. / Makukhin, N. / Haubrich, K. / Nagala, M. / Forrester, B. / Lynch, D.M. / Casement, R. / Testa, A. / Bruno, E. / Gitto, R. / Ciulli, A.
History
DepositionApr 15, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 26, 2023Provider: repository / Type: Initial release
Revision 1.1Oct 11, 2023Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / citation / Item: _citation.pdbx_database_id_DOI / _citation.year
Revision 1.2Oct 25, 2023Group: 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_PubMed / _citation.title
Revision 1.3May 1, 2024Group: Refinement description / Category: pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Suppressor of cytokine signaling 2
B: Elongin-B
C: Elongin-C
D: Suppressor of cytokine signaling 2
E: Elongin-B
F: Elongin-C
G: Suppressor of cytokine signaling 2
H: Elongin-B
I: Elongin-C
J: Suppressor of cytokine signaling 2
K: Elongin-B
L: Elongin-C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)175,89416
Polymers173,58312
Non-polymers2,3124
Water16,556919
1
A: Suppressor of cytokine signaling 2
B: Elongin-B
C: Elongin-C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,9744
Polymers43,3963
Non-polymers5781
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4450 Å2
ΔGint-41 kcal/mol
Surface area16580 Å2
MethodPISA
2
D: Suppressor of cytokine signaling 2
E: Elongin-B
F: Elongin-C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,9744
Polymers43,3963
Non-polymers5781
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4540 Å2
ΔGint-43 kcal/mol
Surface area16230 Å2
MethodPISA
3
G: Suppressor of cytokine signaling 2
H: Elongin-B
I: Elongin-C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,9744
Polymers43,3963
Non-polymers5781
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4430 Å2
ΔGint-42 kcal/mol
Surface area15950 Å2
MethodPISA
4
J: Suppressor of cytokine signaling 2
K: Elongin-B
L: Elongin-C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,9744
Polymers43,3963
Non-polymers5781
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4470 Å2
ΔGint-42 kcal/mol
Surface area16360 Å2
MethodPISA
Unit cell
Length a, b, c (Å)59.785, 172.879, 185.809
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2

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Components

#1: Protein
Suppressor of cytokine signaling 2 / SOCS-2 / Cytokine-inducible SH2 protein 2 / CIS-2 / STAT-induced STAT inhibitor 2 / SSI-2


Mass: 19273.268 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: SOCS2, CIS2, SSI2, STATI2 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: O14508
#2: Protein
Elongin-B / EloB / Elongin 18 kDa subunit / RNA polymerase II transcription factor SIII subunit B / SIII p18 / ...EloB / Elongin 18 kDa subunit / RNA polymerase II transcription factor SIII subunit B / SIII p18 / Transcription elongation factor B polypeptide 2


Mass: 13147.781 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ELOB, TCEB2 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q15370
#3: Protein
Elongin-C / EloC / Elongin 15 kDa subunit / RNA polymerase II transcription factor SIII subunit C / SIII p15 / ...EloC / Elongin 15 kDa subunit / RNA polymerase II transcription factor SIII subunit C / SIII p15 / Transcription elongation factor B polypeptide 1


Mass: 10974.616 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ELOC, TCEB1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q15369
#4: Chemical
ChemComp-JIH / [4-[(2~{S})-3-[[3-(2-chloranylethanoylamino)phenyl]methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate


Mass: 577.926 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C26H26ClFN3O7P / Feature type: SUBJECT OF INVESTIGATION
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 919 / Source method: isolated from a natural source / Formula: H2O
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: 2.77 Å3/Da / Density % sol: 55.53 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop
Details: 0.2 M Potassium sodium tartrate tetrahydrate, 0.1 M Bis-Tris propane 6.5, 20 % w/v PEG 3350 with seeding

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: MASSIF-1 / Wavelength: 0.966 Å
DetectorType: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Nov 26, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.966 Å / Relative weight: 1
ReflectionResolution: 1.79→78.37 Å / Num. obs: 181660 / % possible obs: 99.3 % / Redundancy: 4.5 % / Biso Wilson estimate: 29.52 Å2 / CC1/2: 0.991 / Net I/σ(I): 7
Reflection shellResolution: 1.79→1.82 Å / Rmerge(I) obs: 1.605 / Num. unique obs: 8234 / CC1/2: 0.351

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Processing

Software
NameVersionClassification
Cootmodel building
PHENIX1.19.2_4158refinement
xia2data reduction
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: SBC

Resolution: 1.79→78.37 Å / SU ML: 0.2662 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 21.4531
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.217 8980 4.95 %
Rwork0.1893 172451 -
obs0.1907 181431 99.21 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 37.61 Å2
Refinement stepCycle: LAST / Resolution: 1.79→78.37 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10738 0 152 919 11809
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.007611175
X-RAY DIFFRACTIONf_angle_d0.936615155
X-RAY DIFFRACTIONf_chiral_restr0.0591729
X-RAY DIFFRACTIONf_plane_restr0.00711911
X-RAY DIFFRACTIONf_dihedral_angle_d9.61841610
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.79-1.810.45182450.43754976X-RAY DIFFRACTION86.18
1.81-1.830.47172950.40815670X-RAY DIFFRACTION99.43
1.83-1.850.38253140.36245651X-RAY DIFFRACTION99.67
1.85-1.870.34463060.31535767X-RAY DIFFRACTION99.75
1.87-1.90.3052790.28085690X-RAY DIFFRACTION99.62
1.9-1.920.2972950.25765742X-RAY DIFFRACTION99.52
1.92-1.950.2482930.23925724X-RAY DIFFRACTION99.59
1.95-1.980.27353020.22245703X-RAY DIFFRACTION99.6
1.98-2.010.23523110.21835687X-RAY DIFFRACTION99.5
2.01-2.050.25212940.20695727X-RAY DIFFRACTION99.69
2.05-2.080.25432960.20715754X-RAY DIFFRACTION99.74
2.08-2.120.22492910.21065729X-RAY DIFFRACTION99.73
2.12-2.160.26052770.20975749X-RAY DIFFRACTION99.65
2.16-2.20.23343120.21285743X-RAY DIFFRACTION99.65
2.2-2.250.23373090.21595712X-RAY DIFFRACTION99.73
2.25-2.30.24543380.20115742X-RAY DIFFRACTION99.66
2.3-2.360.23693160.18765699X-RAY DIFFRACTION99.8
2.36-2.420.21063210.19125729X-RAY DIFFRACTION99.74
2.42-2.50.23042930.18745825X-RAY DIFFRACTION99.8
2.5-2.580.22772850.18875754X-RAY DIFFRACTION99.72
2.58-2.670.20962980.18535745X-RAY DIFFRACTION99.46
2.67-2.780.21483080.18695782X-RAY DIFFRACTION99.74
2.78-2.90.22652580.19665855X-RAY DIFFRACTION99.77
2.9-3.050.22032950.19435795X-RAY DIFFRACTION99.89
3.05-3.250.22632970.18085829X-RAY DIFFRACTION99.84
3.25-3.50.19322900.17385867X-RAY DIFFRACTION99.84
3.5-3.850.19972870.16125860X-RAY DIFFRACTION99.64
3.85-4.410.15183230.14175835X-RAY DIFFRACTION99.26
4.41-5.550.18763400.16085917X-RAY DIFFRACTION99.41
5.55-78.370.21033120.18776193X-RAY DIFFRACTION99.57
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
15.337217301584.89102789002-5.562315554344.45920873452-5.347129122436.774815070140.06613003253050.05891090571270.1463272277470.039872455319-0.05921459141420.433335602126-0.0280255282854-0.3766048461690.02557290138940.2590941029-0.0198883499438-0.007853838726590.29514534046-0.03618149329020.253815552721-19.4833587541-38.0098152081-15.770183665
23.02018441187-0.958751522170.3452856786723.85342708034-0.1175223599264.525287617660.153511496467-0.204944978282-0.0106065596030.20542362139-0.024279811051-0.3695342777320.05593679304740.19194238211-0.1023862239470.144705955453-0.0164205557991-0.03079145065550.15320766062-0.006285631206850.126152676004-2.31072468458-30.1445765071-11.5363928691
33.274072978511.287469349543.88800780913.842193374842.864477926555.165733489080.169700497531-0.93811706463-0.2961336473720.416860025131-0.1910399874850.0329406379930.0292380757906-0.33162476885-0.03436290838040.232599616523-0.00233888862695-0.02446274203510.219319151120.03129625960480.164439133927-9.60128932317-30.9297342158-5.4043408999
43.1088297633-3.986369721661.674368865615.6651319146-0.6975624710234.82635385822-0.0796773052869-1.245952697110.1384491834770.67291859204-0.250453912760.120119713741-0.00885679367429-0.7848513329750.3161908541180.257208955415-0.01868170716370.04227374572530.419181510125-0.01668247483250.201618577104-16.7365257704-29.9737166959-2.2647016716
56.488845796710.966986354027-0.6591044387456.792691356380.1944008382194.875256531630.0171335419976-0.3245435045730.5099792555220.385485695478-0.07010803473830.460182660764-0.338725582639-0.2941930680280.036585374820.233531311880.0698581518864-0.005757793993630.282909569633-0.03746601206120.216973622889-17.8492739301-23.5281281902-10.7578317198
64.101545217260.01265272129630.5752160343867.412995433054.758647589063.240724725240.0263855298788-0.1255441986490.1156043610860.4763314118930.07591193235630.002051544265320.1801789906580.167065459737-0.124589174670.270447380024-0.003393023403020.02958513584660.1842026432770.06249237430950.201014743071-6.22469233564-23.9622867842-18.9391402021
76.23295317799-2.4049930667-1.290919617733.80873067471-0.1336116416422.89645527503-0.08331282867250.335035966823-0.2695089113410.030455873878-0.02934665349640.2787715303790.0887241123205-0.4676415462890.1164429182850.183400916811-0.01464979428870.007255841366550.2889273531580.001734554353950.150694478796-20.9126916585-25.4634405553-30.1830524467
83.99042947112-0.188499479734-0.3665900093823.71471529171-0.6386702666644.31025259971-0.0429808432226-0.2051183399720.01074036736520.1330458418450.0752814599671-0.2189451554810.07656414971580.0927239084622-0.02957889812120.1534864878760.0192017573624-0.0006583060950310.186955690949-0.03678352852020.1564008262556.04891810606-19.7549927621-46.7284247755
97.462291594681.578418852620.810769601897.276735820523.437726793027.28963602966-0.3349426036090.17027921971-0.5938895269090.1980731104170.199444344814-0.6587279899140.981521894690.9891994678920.1023403533650.2608810237450.09277354261240.1151315638570.2783498939530.05634593501450.32491972439412.5739945202-22.1795827665-54.319180713
104.20081699917-0.445709600288-0.679777428935.470730542291.372174500197.15162421141-0.1640205494740.2600446724930.0773374882199-0.3879273137960.0182535686377-0.4440776988770.09475638106050.6161161839910.1200214725320.2127889464920.009612955920830.04132632801970.2841527809480.03046611033160.30535148630310.9504027334-16.5140002551-59.3730945322
112.46855883171-2.83916829358-0.5115035670486.0586110473-1.840952501142.36350948979-0.133902963952-0.4728465184581.151002280080.0796400333574-0.0589438485977-0.672349923431-1.111789526780.5184161373460.2818660925610.41348612101-0.0556161206067-0.05403038736720.431928140389-0.005285949001260.47685611641212.6280074099-8.75191408863-49.8467094085
124.718668606231.29168698612-1.07935808223.69117688556-2.134133368818.55626524920.0234242489048-0.38581927260.2957858091980.55750220847-0.387861746527-0.0712791361231-1.234863796290.4167452831090.2473074042460.3404096534950.0102021244461-0.09667122193610.28549193451-0.06870276659690.29386727804511.2573032851-14.5316418405-39.1929468435
132.703580004330.537231035679-0.8598265323942.89452585374-3.346290520946.838459034230.00555415969405-0.05884766514880.1682621277620.1845087008780.0599837005659-0.0846547260034-0.339022634533-0.305415648771-0.1429834462210.1621021919270.00577374720652-0.006899789169430.187552247801-0.01836681711980.2088253824363.65421169727-16.5835280624-47.1591304262
145.01203533591-3.71900140774-4.552240602013.710145163211.882457630176.550709329420.3134870398232.085336729710.811533768292-1.375585255280.06162539925410.152912880404-1.06026007545-1.63097373137-0.3255063049730.4284934625680.02927842261210.05039248854110.5414252777150.0823186547610.3453125013199.39469515761-11.0663434943-68.7244566739
159.540636954773.1772086715-7.68152545112.1984684072-2.814936691456.17964832755-0.04175026974611.310240633580.253079093395-0.1065529329110.1953344420160.178972501048-0.0209761040362-0.866419105027-0.3184071343650.2212467740620.0510879767061-0.004126189390420.3262365523160.05747246289620.275513253675-1.49272911106-11.1695821382-55.6892135839
163.04528464522-5.18712909926-4.074190661088.859857953226.974510299815.495911879080.9060534133040.3386383444971.444102614360.2066791328260.2024534836430.943174606161-1.45141601506-1.85055307035-0.8800340845390.3426556240770.145717846740.1302057108160.5010833954190.07957975637570.415359991415-19.8979610198-12.127229809-42.0053606375
172.25352132358-3.41100549398-3.48038407687.698904299246.903841526186.429871397650.1827123334630.1608165133340.713589468276-0.2863912846770.3413684778551.43003256478-1.26740421665-1.87407711805-0.2003515451960.3850230615440.2906018791760.1680675070820.7789645282270.1947968264880.777745532429-24.6358844605-12.831218616-33.0471109944
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659.695377345665.898644384026.111848836544.239258517435.192587551248.537888531570.0232829758502-0.128391244960.1706338669870.1199328530980.03323641066130.489901586990.281183246609-0.632592258428-0.08940061899220.316942866208-0.00854057474952-0.03709114416450.2918571308370.01353135193640.328412466729-30.8498063217-28.0657108381-84.2074362193
662.22295764413-0.146241164229-0.438098009174.24602489090.752712394184.19256111170.05525257874360.0677259594248-0.144374641438-0.1212904590010.0194369725126-0.2171856636450.09362017915420.423350719977-0.08416203664120.1800423307550.03044331798130.0006193366317120.194943870879-0.02923340167230.177908214873-14.3777505718-31.2551971791-74.8622495282
676.58495211307-1.249493444351.023396274953.211492298490.6062361271894.81732969143-0.0348327647557-0.295393890354-0.5226124120520.358480503967-0.04419445501260.560844942630.490500669224-0.5155745350240.06665025382620.266026600415-0.05420609553410.05925259777240.2235568939370.01127781498460.245885939042-27.727188115-35.4943828161-72.0270722782
683.46224957210.2271049833-0.4185187886014.99225733893-5.013636740814.98354551167-0.0447613193902-0.0892590588911-0.2798875188420.0629581511142-0.0482653748919-0.4270223412810.0244100812786-0.306017738450.048073872370.2902744267180.00329188510368-0.01176906271050.252256668295-0.07358105031170.192679462373-19.4350896604-23.5696724163-69.0845819956
693.870913478591.08867871872-3.064784832062.6428549845-0.7172826310173.712736540110.0859554080248-0.03556067109320.6178732574550.08687640143490.1267111171750.6205082383050.0625517172444-0.258620926212-0.162175506820.155510380540.001235626979860.0009645394354750.202625647305-0.03033307443990.312776735337-33.3559264613-11.5280119658-70.1175186952
709.07616605735-2.90539861899-0.8128240158178.41424498771-0.9680936894764.75488181758-0.1576833144740.7909004577470.214927753958-0.4630197343290.3406455392861.060065500950.086482183852-0.594799446525-0.1635540530280.214846444689-0.0346013429723-0.06640606833880.3365318241480.01976333044020.378714605962-34.7272795198-14.3420537218-75.4497485998
715.10124572364-0.7290719994870.2007672215845.110003048261.34863384365.41752227187-0.2261471062870.096497679452-0.2368765122670.0131955722614-0.05396059882340.315686234947-0.03234103315860.2640944901920.2080323593140.198377125915-0.0262847397156-0.009290205397660.2416379885480.01931051193910.304303331996-8.305778300363.46978795573-66.3235864282
726.0471601717-0.4578060035221.527514888132.52069093027-0.2312282838772.74442692155-0.04342274020190.2379436770320.464197132744-0.0151506887799-0.0427736331033-0.2100496273290.07290779373140.188185113860.04603622565470.216960199175-0.001820244320460.03120384047360.1616581714080.02766353525720.270570680792-6.612287403695.31645061935-67.6544689393
735.449813457530.420874857570.6926419373327.58216946369-0.6049134875276.05317221825-0.303212261160.4941390251350.366556922494-0.8615119321240.21979276232-1.079447846650.1362434103340.73467020732-0.02370513025930.316646048588-0.07163083374310.07347631902730.331423226175-0.01112567161090.438514158635-0.69714640557511.9377968515-69.3586559004
744.794419669160.745130051196-0.3401483805957.82570743053-0.7190764667465.82754702439-0.06216678859490.04284065097580.758979939158-0.03897452969290.229775713747-0.321581030708-0.4580811609980.446456793679-0.04855054253540.288756302903-0.01806165833860.006963067688740.257041199798-0.02904215765370.487283703837-2.4673991044817.0541366672-63.7615420041
758.5041721846-0.447667664935-2.958199928797.338992414792.465275503482.139698275840.0278171024982-1.49034692740.444874052761.157545195920.330540493324-0.7297725206860.1536859524450.519150786707-0.3803246549140.4119901597360.0423069008481-0.1163802117890.505542084842-0.09697414242090.471861349627-0.8419125007487.54354435716-55.9115757095
765.652429549151.738161403030.1076636218375.221770179293.717032570515.396309411370.177203832642-0.243593776396-0.3557805357011.074120107050.417964824475-0.7120749944320.4191700298660.00178252323019-0.5828087193370.4350200677590.114971850638-0.01985703468470.3502512727280.04672648999980.373298399137-0.132622316134-2.10960600313-60.9410488333
771.424001877142.037288438790.1505925816877.801666113472.291483556621.59313977104-0.159121056023-0.04270320734640.21315440221-0.009494873495450.1896310978930.06167710767130.07153939815180.145543061551-0.04569994007720.2090135456510.02739809325490.001188192695280.2862954442220.007586518731370.286917306959-9.264364923881.29773209407-63.9568105133
788.282452024044.57183484381-0.8123042738214.332131922481.774803747143.057310952460.423826907808-0.8061284610832.500994958190.973534789658-0.5669681401281.73045833716-1.43216385537-0.0635902016855-0.0004624583112750.499556552954-0.008858282331270.003365654789780.486799231243-0.1076482639510.922743073608-4.0100847427726.6298432142-58.6640458118
794.636338345996.098137401191.641640975497.954781722582.097638572512.676580577960.00669425317682-0.2435392028411.565744968380.225045624122-0.3258671503760.821688452387-0.140071035338-0.1222273301530.2269213015620.280331547550.0103926411511-0.0005668355629710.31517150097-0.08778401933150.466431373507-15.109138249213.5063683785-58.611113874
801.37782570366-0.805743163734-0.3355842886290.7739796228011.257817218353.607943932370.188779840855-0.8392444712010.1828073166090.960759228418-0.6870597049091.635108008440.823589408406-0.7589643135410.4097953033790.422262661952-0.1523888099280.2896326616170.66038263469-0.2634104148340.712818713715-35.118549143-5.51892203305-59.7998610651
816.67605155721-0.5391294390933.045752714046.32452585421-0.378760138651.58633408451-0.2696635804680.4377075740841.15282077342-0.3681063873780.147469671490.326763118588-0.345720117323-0.07314024873910.04746391045350.280129198989-0.00610158166468-0.08421900973550.1763159287850.04185521577570.316457332013-18.023287261110.2143060251-74.027440926
823.93999593712.332095741052.507403435655.946300542361.708190419396.81169059739-0.4430839848670.6769449484840.394115755118-0.9491579500520.1507539648920.323562914181-0.6284832132230.4566275517180.250169708740.34234315768-0.00641419458868-0.04479359729730.2860252121310.08518292633150.260161141383-16.86991902094.258433334-80.1246260854
837.686426024041.14879392092-1.999159747116.8533887088-3.674488868582.37879378561-0.335250878461-0.3790091912540.803408792537-0.184946970074-0.323147190948-0.198263403813-0.7680269711280.5297754955910.6393660935760.346578054434-0.00675471213749-0.1101028724370.2871717949680.03822841148290.455930066656-25.16346704749.98303982105-76.7928745674
847.0915314115-0.886184245673-2.264402662326.072554254941.31022147797.07030141005-0.2019415154490.0214898351182-0.055376020159-0.05043966741560.00741894537896-0.01447402741380.1301658811570.1758114002790.1785755978590.1635755051350.001682222215960.001451119072060.1495541186560.01659072438620.18321310098-17.3450581991-3.00814124057-72.3559438774
851.53920829531-2.437427061890.3551148489797.584663041510.9290445551917.56096799580.6278530866460.485199467862-0.0936178164568-0.515594187937-0.255651163422-0.8379838638130.2266805669960.128869835388-0.2936803932120.243055599490.003737853417970.02051544732670.256938250796-0.06699657222780.325743066536-14.2560139229-12.8018701921-71.4145424113
866.754352137551.24073957926-0.9888660012978.61503114365-3.792144089078.359248153190.10185517136-0.07780091003630.753137387268-0.1923988604510.01085330906390.86423438471-0.0303380653136-0.0577348771333-0.08752888416920.1506694111380.0203039415755-0.03674126988160.188697231314-0.03256393494320.354285984145-28.9345631653-3.04078368005-72.7876881927
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 30 through 46 )AA30 - 461 - 17
22chain 'A' and (resid 47 through 90 )AA47 - 9018 - 61
33chain 'A' and (resid 91 through 100 )AA91 - 10062 - 71
44chain 'A' and (resid 101 through 112 )AA101 - 11272 - 83
55chain 'A' and (resid 113 through 134 )AA113 - 13484 - 105
66chain 'A' and (resid 135 through 162 )AA135 - 162106 - 120
77chain 'A' and (resid 163 through 198 )AA163 - 198121 - 156
88chain 'B' and (resid 1 through 23 )BB1 - 231 - 23
99chain 'B' and (resid 24 through 35 )BB24 - 3524 - 35
1010chain 'B' and (resid 36 through 45 )BB36 - 4536 - 45
1111chain 'B' and (resid 46 through 55 )BB46 - 5546 - 55
1212chain 'B' and (resid 56 through 68 )BB56 - 6856 - 68
1313chain 'B' and (resid 69 through 79 )BB69 - 7969 - 79
1414chain 'B' and (resid 80 through 84 )BB80 - 8480 - 84
1515chain 'B' and (resid 85 through 94 )BB85 - 9485 - 94
1616chain 'B' and (resid 95 through 99 )BB95 - 9995 - 99
1717chain 'B' and (resid 100 through 104 )BB100 - 104100 - 104
1818chain 'C' and (resid 16 through 22 )CC16 - 221 - 7
1919chain 'C' and (resid 23 through 44 )CC23 - 448 - 29
2020chain 'C' and (resid 45 through 66 )CC45 - 6630 - 39
2121chain 'C' and (resid 67 through 83 )CC67 - 8340 - 56
2222chain 'C' and (resid 84 through 96 )CC84 - 9657 - 69
2323chain 'C' and (resid 97 through 112 )CC97 - 11270 - 85
2424chain 'D' and (resid 30 through 46 )DD30 - 461 - 17
2525chain 'D' and (resid 47 through 90 )DD47 - 9018 - 61
2626chain 'D' and (resid 91 through 134 )DD91 - 13462 - 104
2727chain 'D' and (resid 135 through 198 )DD135 - 198105 - 156
2828chain 'E' and (resid 1 through 9 )EE1 - 91 - 9
2929chain 'E' and (resid 10 through 23 )EE10 - 2310 - 23
3030chain 'E' and (resid 24 through 35 )EE24 - 3524 - 35
3131chain 'E' and (resid 36 through 45 )EE36 - 4536 - 45
3232chain 'E' and (resid 46 through 55 )EE46 - 5546 - 55
3333chain 'E' and (resid 56 through 65 )EE56 - 6556 - 65
3434chain 'E' and (resid 66 through 72 )EE66 - 7266 - 72
3535chain 'E' and (resid 73 through 84 )EE73 - 8473 - 84
3636chain 'E' and (resid 85 through 94 )EE85 - 9485 - 94
3737chain 'E' and (resid 95 through 99 )EE95 - 9995 - 99
3838chain 'E' and (resid 100 through 104 )EE100 - 104100 - 104
3939chain 'F' and (resid 17 through 44 )FF17 - 441 - 28
4040chain 'F' and (resid 45 through 66 )FF45 - 6629 - 38
4141chain 'F' and (resid 67 through 82 )FF67 - 8239 - 54
4242chain 'F' and (resid 83 through 96 )FF83 - 9655 - 68
4343chain 'F' and (resid 97 through 112 )FF97 - 11269 - 84
4444chain 'G' and (resid 30 through 45 )GG30 - 451 - 16
4545chain 'G' and (resid 46 through 100 )GG46 - 10017 - 71
4646chain 'G' and (resid 101 through 112 )GG101 - 11272 - 83
4747chain 'G' and (resid 113 through 134 )GG113 - 13484 - 105
4848chain 'G' and (resid 135 through 174 )GG135 - 174106 - 131
4949chain 'G' and (resid 175 through 198 )GG175 - 198132 - 155
5050chain 'H' and (resid 1 through 23 )HH1 - 231 - 23
5151chain 'H' and (resid 24 through 35 )HH24 - 3524 - 35
5252chain 'H' and (resid 36 through 41 )HH36 - 4136 - 41
5353chain 'H' and (resid 42 through 50 )HH42 - 5042 - 50
5454chain 'H' and (resid 51 through 60 )HH51 - 6051 - 60
5555chain 'H' and (resid 61 through 68 )HH61 - 6861 - 68
5656chain 'H' and (resid 69 through 78 )HH69 - 7869 - 78
5757chain 'H' and (resid 79 through 86 )HH79 - 8679 - 83
5858chain 'H' and (resid 87 through 96 )HH87 - 9684 - 93
5959chain 'H' and (resid 97 through 104 )HH97 - 10494 - 101
6060chain 'I' and (resid 17 through 38 )II17 - 381 - 22
6161chain 'I' and (resid 39 through 66 )II39 - 6623 - 39
6262chain 'I' and (resid 67 through 82 )II67 - 8240 - 55
6363chain 'I' and (resid 83 through 96 )II83 - 9656 - 69
6464chain 'I' and (resid 97 through 112 )II97 - 11270 - 85
6565chain 'J' and (resid 30 through 46 )JJ30 - 461 - 17
6666chain 'J' and (resid 47 through 90 )JJ47 - 9018 - 61
6767chain 'J' and (resid 91 through 133 )JJ91 - 13362 - 104
6868chain 'J' and (resid 134 through 162 )JJ134 - 162105 - 119
6969chain 'J' and (resid 163 through 184 )JJ163 - 184120 - 141
7070chain 'J' and (resid 185 through 198 )JJ185 - 198142 - 155
7171chain 'K' and (resid 1 through 9 )KK1 - 91 - 9
7272chain 'K' and (resid 10 through 23 )KK10 - 2310 - 23
7373chain 'K' and (resid 24 through 35 )KK24 - 3524 - 35
7474chain 'K' and (resid 36 through 45 )KK36 - 4536 - 45
7575chain 'K' and (resid 46 through 55 )KK46 - 5546 - 55
7676chain 'K' and (resid 56 through 65 )KK56 - 6556 - 65
7777chain 'K' and (resid 66 through 79 )KK66 - 7966 - 79
7878chain 'K' and (resid 80 through 84 )KK80 - 8480 - 84
7979chain 'K' and (resid 85 through 94 )KK85 - 9485 - 94
8080chain 'K' and (resid 95 through 104 )KK95 - 10495 - 104
8181chain 'L' and (resid 16 through 27 )LL16 - 271 - 12
8282chain 'L' and (resid 28 through 45 )LL28 - 4513 - 30
8383chain 'L' and (resid 46 through 66 )LL46 - 6631 - 40
8484chain 'L' and (resid 67 through 83 )LL67 - 8341 - 57
8585chain 'L' and (resid 84 through 96 )LL84 - 9658 - 70
8686chain 'L' and (resid 97 through 112 )LL97 - 11271 - 86

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