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- PDB-7b3e: Crystal structure of myricetin covalently bound to the main prote... -

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Basic information

Entry
Database: PDB / ID: 7b3e
TitleCrystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2
ComponentsMain Protease
KeywordsVIRAL PROTEIN / SARS-CoV-2 / Mpro / 3CLpro / EXSCALATE4COV / drug discovery / Elettra / myricetin
Function / homology
Function and homology information


protein guanylyltransferase activity / RNA endonuclease activity producing 3'-phosphomonoesters, hydrolytic mechanism / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / Lyases; Phosphorus-oxygen lyases / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / Maturation of replicase proteins / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / ISG15-specific peptidase activity / TRAF3-dependent IRF activation pathway ...protein guanylyltransferase activity / RNA endonuclease activity producing 3'-phosphomonoesters, hydrolytic mechanism / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / Lyases; Phosphorus-oxygen lyases / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / Maturation of replicase proteins / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / ISG15-specific peptidase activity / TRAF3-dependent IRF activation pathway / Transcription of SARS-CoV-2 sgRNAs / Translation of Replicase and Assembly of the Replication Transcription Complex / snRNP Assembly / Replication of the SARS-CoV-2 genome / double membrane vesicle viral factory outer membrane / Hydrolases; Acting on ester bonds; Exoribonucleases producing 5'-phosphomonoesters / host cell endoplasmic reticulum-Golgi intermediate compartment / SARS coronavirus main proteinase / 3'-5'-RNA exonuclease activity / 5'-3' DNA helicase activity / host cell endosome / symbiont-mediated degradation of host mRNA / mRNA guanylyltransferase / symbiont-mediated suppression of host ISG15-protein conjugation / G-quadruplex RNA binding / symbiont-mediated suppression of host toll-like receptor signaling pathway / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of IRF3 activity / omega peptidase activity / SARS-CoV-2 modulates host translation machinery / mRNA (guanine-N7)-methyltransferase / host cell Golgi apparatus / methyltransferase cap1 / symbiont-mediated perturbation of host ubiquitin-like protein modification / symbiont-mediated suppression of host NF-kappaB cascade / DNA helicase / methyltransferase cap1 activity / ubiquitinyl hydrolase 1 / cysteine-type deubiquitinase activity / mRNA 5'-cap (guanine-N7-)-methyltransferase activity / forked DNA-dependent helicase activity / single-stranded 3'-5' DNA helicase activity / four-way junction helicase activity / double-stranded DNA helicase activity / Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases / single-stranded RNA binding / regulation of autophagy / host cell perinuclear region of cytoplasm / viral protein processing / lyase activity / host cell endoplasmic reticulum membrane / RNA helicase / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / symbiont-mediated suppression of host gene expression / copper ion binding / viral translational frameshifting / symbiont-mediated activation of host autophagy / RNA-directed RNA polymerase / cysteine-type endopeptidase activity / viral RNA genome replication / RNA-directed RNA polymerase activity / DNA-templated transcription / lipid binding / host cell nucleus / SARS-CoV-2 activates/modulates innate and adaptive immune responses / ATP hydrolysis activity / proteolysis / RNA binding / zinc ion binding / ATP binding / membrane
Similarity search - Function
main proteinase (3clpro) structure, domain 3 / main proteinase (3clpro) structure, domain 3 / RNA-dependent RNA polymerase, SARS-CoV-like / Nonstructural protein 14, betacoronavirus / NSP15, NendoU domain, coronavirus / Nonstructural protein 15, middle domain, alpha/betacoronavirus / Nonstructural protein 15, N-terminal domain, alpha/beta-coronavirus / NSP14, guanine-N7-methyltransferase domain, coronavirus / Coronavirus (CoV) guanine-N7-methyltransferase (N7-MTase) domain profile. / Coronavirus (CoV) Nsp15 N-terminal oligomerization domain profile. ...main proteinase (3clpro) structure, domain 3 / main proteinase (3clpro) structure, domain 3 / RNA-dependent RNA polymerase, SARS-CoV-like / Nonstructural protein 14, betacoronavirus / NSP15, NendoU domain, coronavirus / Nonstructural protein 15, middle domain, alpha/betacoronavirus / Nonstructural protein 15, N-terminal domain, alpha/beta-coronavirus / NSP14, guanine-N7-methyltransferase domain, coronavirus / Coronavirus (CoV) guanine-N7-methyltransferase (N7-MTase) domain profile. / Coronavirus (CoV) Nsp15 N-terminal oligomerization domain profile. / NSP12 RNA-dependent RNA polymerase, coronavirus / : / Coronavirus Nsp12 RNA-dependent RNA polymerase (RdRp) domain profile. / Coronavirus Nsp12 Interface domain profile. / : / : / Coronavirus Nonstructural protein 13, 1B domain / Coronavirus Non-structural protein 13, zinc-binding domain / Coronavirus Nonstructural protein 13, stalk domain / Nidovirus 2-O-methyltransferase / Nidovirus 2'-O-methyltransferase (2'-O-MTase) domain profile. / Non-structural protein NSP15, N-terminal domain superfamily, coronavirus / Non-structural protein NSP15, middle domain superfamily / Coronavirus replicase NSP15, N-terminal oligomerization / Nonstructural protein 15, middle domain, coronavirus / Nonstructural protein 13, 1B domain, coronavirus / Coronavirus replicase NSP15, middle domain / Coronavirus replicase NSP15, N-terminal oligomerisation / Nidovirus 3'-5' exoribonuclease domain / Nidovirus 3'-5' exoribonuclease (ExoN) domain profile. / Non-structural protein NSP16, coronavirus-like / Non-structural protein 14, coronavirus / RNA polymerase, N-terminal, coronavirus / Coronavirus 2'-O-methyltransferase / Coronavirus proofreading exoribonuclease / Coronavirus RNA-dependent RNA polymerase, N-terminal / Nonstructural protein 13, zinc-binding domain, coronavirus-like / Coronaviridae zinc-binding (CV ZBD) domain profile. / Arterivirus Nsp11 N-terminal/Coronavirus NSP15 middle domain / Arterivirus Nsp11 N-terminal/coronavirus NSP15 middle (AV-Nsp11N/CoV-Nsp15M) domain profile. / Nidoviral uridylate-specific endoribonuclease (NendoU) domain profile. / Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain / Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain profile. / Endoribonuclease EndoU-like / NendoU domain, nidovirus / Coronavirus replicase NSP15, uridylate-specific endoribonuclease / : / Lipocalin signature. / DNA2/NAM7 helicase-like, C-terminal / AAA domain / (+) RNA virus helicase core domain / (+)RNA virus helicase core domain profile. / Non-structural protein NSP3, SUD-N (Mac2) domain, betacoronavirus / Sarbecovirus Nsp3c-N domain profile. / Non-structural protein NSP3, N-terminal, betacoronavirus / Polyprotein cleavage domain PL2pro superfamily, betacoronavirus / Non-structural protein NSP3, SUD-N (Mac2) domain superfamily, betacoronavirus / Betacoronavirus SUD-C domain / Betacoronavirus replicase NSP3, N-terminal / NSP1 globular domain superfamily, betacoronavirus / Non-structural protein 2, SARS-CoV-like / Carbamoyl-phosphate synthase subdomain signature 2. / Betacoronavirus Nsp3c-M domain profile. / NSP1, globular domain, betacoronavirus / Non-structural protein NSP3, SUD-M domain, betacoronavirus / Non-structural protein NSP3, SUD-M domain superfamily, betacoronavirus / Betacoronavirus replicase NSP1 / Betacoronavirus single-stranded poly(A) binding domain / NSP1, C-terminal domain, betacoronavirus / : / Betacoronavirus (BetaCoV) Nsp1 C-terminal domain profile. / Betacoronavirus Nsp3e group 2-specific marker (G2M) domain profile. / Betacoronavirus Nsp3c-C domain profile. / Betacoronavirus Nsp3e nucleic acid-binding (NAB) domain profile. / DPUP/SUD, C-terminal, betacoronavirus / Non-structural protein NSP3, nucleic acid-binding domain, betacoronavirus / Non-structural protein NSP3A domain-like superfamily / Non-structural protein NSP3, nucleic acid-binding domain superfamily, betacoronavirus / Non-structural protein 6, betacoronavirus / Betacoronavirus nucleic acid-binding (NAB) / Papain-like viral protease, palm and finger domains, coronavirus / Papain-like protease, N-terminal domain superfamily, coronavirus / Coronavirus replicase NSP2, N-terminal / : / Coronavirus replicase NSP2, C-terminal / Coronavirus (CoV) Nsp2 middle domain profile. / NSP1, globular domain, alpha/betacoronavirus / Coronavirus (CoV) Nsp1 globular domain profile. / Coronavirus (CoV) Nsp2 N-terminal domain profile. / Coronavirus (CoV) Nsp2 C-terminal domain profile. / Nonstructural protein 2, N-terminal domain, coronavirus / Non-structural protein 2, C-terminal domain, coronavirus / NSP3, second ubiquitin-like (Ubl) domain, coronavirus / Coronavirus Nsp3a Ubl domain profile. / Coronavirus Nsp3d Ubl domain profile. / NSP3, first ubiquitin-like (Ubl) domain, coronavirus / Peptidase family C16 domain profile. / : / : / Coronavirus replicase NSP7
Similarity search - Domain/homology
Chem-MYC / Replicase polyprotein 1ab
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.77 Å
AuthorsCostanzi, E. / Demitri, N. / Giabbai, B. / Storici, P.
Funding supportEuropean Union, 1items
OrganizationGrant numberCountry
European Commission101003551European Union
CitationJournal: Acs Pharmacol Transl Sci / Year: 2021
Title: Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen.
Authors: Kuzikov, M. / Costanzi, E. / Reinshagen, J. / Esposito, F. / Vangeel, L. / Wolf, M. / Ellinger, B. / Claussen, C. / Geisslinger, G. / Corona, A. / Iaconis, D. / Talarico, C. / Manelfi, C. / ...Authors: Kuzikov, M. / Costanzi, E. / Reinshagen, J. / Esposito, F. / Vangeel, L. / Wolf, M. / Ellinger, B. / Claussen, C. / Geisslinger, G. / Corona, A. / Iaconis, D. / Talarico, C. / Manelfi, C. / Cannalire, R. / Rossetti, G. / Gossen, J. / Albani, S. / Musiani, F. / Herzog, K. / Ye, Y. / Giabbai, B. / Demitri, N. / Jochmans, D. / Jonghe, S. / Rymenants, J. / Summa, V. / Tramontano, E. / Beccari, A.R. / Leyssen, P. / Storici, P. / Neyts, J. / Gribbon, P. / Zaliani, A.
History
DepositionNov 30, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jan 13, 2021Provider: repository / Type: Initial release
Revision 1.1Feb 9, 2022Group: Database references / Category: citation / citation_author / database_2
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.title / _citation.year / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2Mar 30, 2022Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.3Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Main Protease
B: Main Protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,96716
Polymers67,6512
Non-polymers1,31614
Water7,728429
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
  • dimer
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6130 Å2
ΔGint-16 kcal/mol
Surface area25610 Å2
MethodPISA
Unit cell
Length a, b, c (Å)67.834, 101.104, 103.559
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

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Protein , 1 types, 2 molecules AB

#1: Protein Main Protease / pp1ab / ORF1ab polyprotein


Mass: 33825.547 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Gene: rep, 1a-1b / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: P0DTD1, ubiquitinyl hydrolase 1, Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases, SARS coronavirus main proteinase, RNA-directed RNA polymerase, DNA ...References: UniProt: P0DTD1, ubiquitinyl hydrolase 1, Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases, SARS coronavirus main proteinase, RNA-directed RNA polymerase, DNA helicase, RNA helicase, Hydrolases; Acting on ester bonds; Exoribonucleases producing 5'-phosphomonoesters, Hydrolases; Acting on ester bonds, Transferases; Transferring one-carbon groups; Methyltransferases

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Non-polymers , 5 types, 443 molecules

#2: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C2H6O2
#3: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#4: Chemical ChemComp-MYC / 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE / 2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOPYRAN-4-ONE / 3,3',4',5,5',7-HEXAHYDROXYFLAVONE / MYRICETIN / CANNABISCETIN


Mass: 318.235 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C15H10O8 / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 429 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 2.62 Å3/Da / Density % sol: 53.14 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.1M DL-Glutamic acid monohydrate, 0.1M DL-Alanine, 0.1M Glycine, 0.1M DL-Lysine monohydrochloride, 0.1M DL-Serine, 0.1M HEPES/MOPS pH 7.5, 20% v/v Ethylene glycol; 10 % w/v PEG 8000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ELETTRA / Beamline: 11.2C / Wavelength: 0.9717 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 24, 2020
RadiationMonochromator: SI(111) DCM / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9717 Å / Relative weight: 1
ReflectionResolution: 1.77→103.56 Å / Num. obs: 70132 / % possible obs: 100 % / Redundancy: 8.8 % / Biso Wilson estimate: 25.67 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.11 / Net I/σ(I): 11.3
Reflection shellResolution: 1.77→1.81 Å / Mean I/σ(I) obs: 1.5 / Num. unique obs: 3958 / CC1/2: 0.57

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Processing

Software
NameVersionClassification
PHENIX1.18.2_3874refinement
PHENIX1.18.2_3874refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7ALH

7alh


Resolution: 1.77→49.48 Å / SU ML: 0.1926 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 19.9926
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2038 3411 4.87 %
Rwork0.1712 66638 -
obs0.1728 70049 99.97 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 36.07 Å2
Refinement stepCycle: LAST / Resolution: 1.77→49.48 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4658 0 88 429 5175
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00794860
X-RAY DIFFRACTIONf_angle_d0.92756597
X-RAY DIFFRACTIONf_chiral_restr0.0554733
X-RAY DIFFRACTIONf_plane_restr0.0059851
X-RAY DIFFRACTIONf_dihedral_angle_d19.23361725
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.77-1.80.33551500.27652737X-RAY DIFFRACTION100
1.8-1.820.27351530.24922725X-RAY DIFFRACTION100
1.82-1.850.25651390.25082732X-RAY DIFFRACTION100
1.85-1.880.28751400.23822762X-RAY DIFFRACTION100
1.88-1.910.26531570.23372687X-RAY DIFFRACTION99.96
1.91-1.950.26911360.2172766X-RAY DIFFRACTION100
1.95-1.990.24541350.19692771X-RAY DIFFRACTION99.97
1.99-2.030.2351270.18922755X-RAY DIFFRACTION99.97
2.03-2.070.21771330.19362762X-RAY DIFFRACTION100
2.07-2.120.21371460.18332744X-RAY DIFFRACTION99.97
2.12-2.170.21761370.17262756X-RAY DIFFRACTION100
2.17-2.230.21391530.17822722X-RAY DIFFRACTION100
2.23-2.30.21631450.17112787X-RAY DIFFRACTION100
2.3-2.370.21621510.16472728X-RAY DIFFRACTION99.97
2.37-2.450.18781470.16782785X-RAY DIFFRACTION100
2.45-2.550.2181630.17232716X-RAY DIFFRACTION100
2.55-2.670.19571210.16992813X-RAY DIFFRACTION100
2.67-2.810.21611530.16132791X-RAY DIFFRACTION100
2.81-2.990.20321130.16932794X-RAY DIFFRACTION100
2.99-3.220.20011170.17212830X-RAY DIFFRACTION100
3.22-3.540.16071500.15982815X-RAY DIFFRACTION99.97
3.54-4.050.18571480.14872817X-RAY DIFFRACTION100
4.05-5.10.15231420.13382862X-RAY DIFFRACTION100
5.1-49.480.23151550.18532981X-RAY DIFFRACTION99.65
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)
11.958713476390.453978584711-1.817084865251.12121322592-0.2453941991293.018996122070.03552658915880.01907364299650.06929879309830.00934861865645-0.0307290621977-0.0572440549328-0.1331702036370.247648999430.009333395073180.1661731134330.0305492746162-0.02007916306660.2271022935870.02968614059740.20013583760724.6186587849-5.52016242769-22.4472873001
22.53524706825-0.09398941874160.5622441159221.93506407421-0.09935712237216.41836059272-0.132686778676-0.2179084727290.02792280423280.171647778042-0.0866755570159-0.2153647813360.03293777032390.5475554592160.1537019470770.2067488142550.0791295125286-0.002223300167430.3508621115960.06269246879670.29326186054630.7068649852-10.692814673-19.0511626009
33.81748370993-1.392959311472.965765390321.82803619412-1.556276417825.39670103475-0.0946347363185-0.0121747807234-0.2985703283720.1197130029280.0001900156739150.07383863319180.2519088143740.2153246710990.02677679882350.2236485222670.02555276928470.05504701875080.1656587876810.02643386927870.24062394737115.9043285514-16.544687441-20.7912757012
44.27452280506-0.7213290542410.7472588060951.00094371954-0.009307172390095.26471026806-0.1058169614730.01552168470950.1628454386110.0240583837471-0.0385499118887-0.034469719989-0.1651714462120.1588905832750.1472030062610.1644232946420.001521491648840.004016406183180.1459188762610.01262741552030.19986092265911.4324323947-5.24135374667-22.8788333083
53.576143428370.621221590565-0.6395740212310.584518766680.6520973482331.32513589766-0.02837071468520.548994929090.355706685575-0.1765215246650.0663188251670.128720522977-0.1760895018950.0562206238397-0.02925180800060.199373634773-0.000327892065942-0.0258140844450.2920160575210.06243025560940.2241230923914.6598748472-1.87551848658-34.9433621443
62.87436011243-0.9324682642040.6088524162642.46060817267-0.4896481150361.61399332679-0.0584291481019-0.151216050529-0.1959772541610.004484523425820.0763626983470.1215404393140.03605012559860.020692277025-0.01207439110440.1656809612880.00950911705632-0.01001555055280.244175048485-0.02518477134990.220852127451-13.6827254995-8.72637456194-35.7240498591
74.25890669152-3.123286704840.204277153224.780388852260.3925948338751.88950911175-0.309153770034-0.790618025847-0.02511287859110.4783271019080.3491454213890.261297949497-0.168995005775-0.230907335461-0.04038177226860.2537753665350.04226289556760.01120270809290.497943177393-0.06396416478260.258368659167-9.29988012379-4.77016769937-25.0897208736
82.57283838448-0.252741917809-0.7356191042081.27141626151-0.1275301810342.76357467277-0.0426039057689-0.0506351607764-0.231840459758-0.0476155100848-0.03939106107840.06866253528090.3104754310310.01847720466880.08469462939460.2401556728230.01720304739640.01118222122650.1472752838610.00983700742250.19961003898-0.10449910405-10.7650098629-1.12416540867
93.13255670054-0.713157044356-0.4054559877552.94646900105-0.4038568326463.24041325814-0.124725477753-0.325792464383-0.584174331990.165526853301-0.0003238872414240.3167628469140.603593414163-0.1695202981460.06726461592330.317252917492-0.01616473008710.0224822593790.1948963375420.04320535626620.258844492305-5.13597691589-13.52086302778.8136227475
102.74585977293-2.67449568997-0.372390500063.73413350499-0.7697183340963.643095768820.07141466996860.11189213437-0.151464868339-0.165285635072-0.1275828471820.2617473821710.197831503129-0.1029249008710.05565774850080.214707111864-0.002594181135170.01890413809180.2010687432040.02364906547080.208487567626-3.02064173964-4.05618620468-6.77458193704
111.220021329970.0304088711336-0.6881957829661.69327349409-1.326331713793.55499989948-5.02835233283E-50.106484362664-0.0462965789911-0.05127159442360.1112152353660.163785658329-0.000977269415522-0.357945868948-0.1012784471660.1880776661670.0001957183986740.00331824309580.17071420379-0.002751719692820.193297948367-9.306447491812.38561200356-4.74686143599
121.432215686280.5986022837680.3137364245410.591201618919-0.5525703625461.39642186827-0.0829521065233-0.08765288104340.1004613160180.6521333277360.1352860228950.373339675807-0.585878078416-0.0306432979121-0.0916580903040.6502031704820.1880910117580.217627854320.3177928153110.08455517486370.341901798916-6.6123401094325.0545948519-18.9672586609
132.101049433840.648427682468-1.306744220373.34297560133-0.959324327973.789665953140.2124406058220.2418896747670.08440102988660.084400866845-0.112024675916-0.0784805042428-0.882912494693-0.00439385207302-0.09561490925140.4378690382520.03095630228190.03258919412440.2434807269620.01037489726050.240681023475-2.5576709117116.6047779357-15.6512573494
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 66 )AA1 - 661 - 66
22chain 'A' and (resid 67 through 91 )AA67 - 9167 - 91
33chain 'A' and (resid 92 through 110 )AA92 - 11092 - 110
44chain 'A' and (resid 111 through 166 )AA111 - 166111 - 167
55chain 'A' and (resid 167 through 200 )AA167 - 200168 - 201
66chain 'A' and (resid 201 through 274 )AA201 - 274202 - 275
77chain 'A' and (resid 275 through 301 )AA275 - 301276 - 302
88chain 'B' and (resid 1 through 43 )BF1 - 431 - 43
99chain 'B' and (resid 44 through 110 )BF44 - 11044 - 110
1010chain 'B' and (resid 111 through 155 )BF111 - 155111 - 156
1111chain 'B' and (resid 156 through 213 )BF156 - 213157 - 214
1212chain 'B' and (resid 214 through 236 )BF214 - 236215 - 237
1313chain 'B' and (resid 237 through 301 )BF - L237 - 301238

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