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- PDB-8okk: Crystal structure of F2F-2020184-00X bound to the main protease (... -

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Basic information

Entry
Database: PDB / ID: 8okk
TitleCrystal structure of F2F-2020184-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.
Components3C-like proteinase nsp5
KeywordsVIRAL PROTEIN / SARS-CoV-2 / Mpro / 3CLpro / EXSCALATE4COV / drug discovery / Elettra
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) / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Maturation of replicase proteins / TRAF3-dependent IRF activation pathway / ISG15-specific peptidase activity ...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) / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Maturation of replicase proteins / TRAF3-dependent IRF activation pathway / ISG15-specific peptidase activity / Transcription of SARS-CoV-2 sgRNAs / snRNP Assembly / Translation of Replicase and Assembly of the Replication Transcription Complex / Replication of the SARS-CoV-2 genome / Hydrolases; Acting on ester bonds; Exoribonucleases producing 5'-phosphomonoesters / double membrane vesicle viral factory outer membrane / host cell endoplasmic reticulum-Golgi intermediate compartment / SARS coronavirus main proteinase / 5'-3' DNA helicase activity / 3'-5'-RNA exonuclease 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 / mRNA (guanine-N7)-methyltransferase / methyltransferase cap1 / SARS-CoV-2 modulates host translation machinery / host cell Golgi apparatus / symbiont-mediated suppression of host NF-kappaB cascade / symbiont-mediated perturbation of host ubiquitin-like protein modification / DNA helicase / methyltransferase cap1 activity / ubiquitinyl hydrolase 1 / cysteine-type deubiquitinase activity / mRNA 5'-cap (guanine-N7-)-methyltransferase activity / Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases / single-stranded RNA binding / regulation of autophagy / viral protein processing / lyase activity / host cell perinuclear region of cytoplasm / 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 / Betacoronavirus single-stranded poly(A) binding domain / 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 / NSP1, C-terminal domain, betacoronavirus / Betacoronavirus replicase NSP1 / 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 / Carbamoyl-phosphate synthase subdomain signature 2. / 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-83F / ACETATE ION / FORMIC ACID / Replicase polyprotein 1ab
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.63 Å
AuthorsCostanzi, E. / Demitri, N. / Storici, P.
Funding supportEuropean Union, 1items
OrganizationGrant numberCountry
European Commission101003551European Union
CitationJournal: Eur.J.Med.Chem. / Year: 2023
Title: Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination.
Authors: Stefanelli, I. / Corona, A. / Cerchia, C. / Cassese, E. / Improta, S. / Costanzi, E. / Pelliccia, S. / Morasso, S. / Esposito, F. / Paulis, A. / Scognamiglio, S. / Di Leva, F.S. / Storici, P. ...Authors: Stefanelli, I. / Corona, A. / Cerchia, C. / Cassese, E. / Improta, S. / Costanzi, E. / Pelliccia, S. / Morasso, S. / Esposito, F. / Paulis, A. / Scognamiglio, S. / Di Leva, F.S. / Storici, P. / Brindisi, M. / Tramontano, E. / Cannalire, R. / Summa, V.
History
DepositionMar 28, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0May 3, 2023Provider: repository / Type: Initial release
Revision 1.1Feb 7, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2Oct 23, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 3C-like proteinase nsp5
B: 3C-like proteinase nsp5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,70125
Polymers67,6512
Non-polymers2,05023
Water10,178565
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6730 Å2
ΔGint-42 kcal/mol
Surface area25070 Å2
Unit cell
Length a, b, c (Å)68.001, 99.431, 104.033
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 3C-like proteinase nsp5 / 3CL-PRO / 3CLp / Main protease / Mpro / Non-structural protein 5 / nsp5 / SARS coronavirus main proteinase


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, SARS coronavirus main proteinase

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Non-polymers , 9 types, 588 molecules

#2: Chemical ChemComp-83F / tert-butyl-N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]carbamate / tert-butyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]carbamate


Mass: 468.587 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C23H40N4O6 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H3O2
#4: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C2H6O2
#5: Chemical
ChemComp-FMT / FORMIC ACID


Mass: 46.025 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: CH2O2
#6: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#7: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#8: Chemical ChemComp-DMS / DIMETHYL SULFOXIDE


Mass: 78.133 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6OS / Comment: DMSO, precipitant*YM
#9: Chemical ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL


Mass: 118.174 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 565 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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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: 2.6 Å3/Da / Density % sol: 52.68 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 0.1M Sodium formate 0.1M Ammonium acetate 0.1M Sodium citrate tribasic dihydrate 0.1M Potassium sodium tartrate tetrahydrate 0.1M Sodium oxamate, 0.1 M Hepes/Mops pH 7.5, 12.5% v/v MPD; 12. ...Details: 0.1M Sodium formate 0.1M Ammonium acetate 0.1M Sodium citrate tribasic dihydrate 0.1M Potassium sodium tartrate tetrahydrate 0.1M Sodium oxamate, 0.1 M Hepes/Mops pH 7.5, 12.5% v/v MPD; 12.5% PEG 1000, 12.5% w/v PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ELETTRA / Beamline: 11.2C / Wavelength: 0.9999 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 9, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9999 Å / Relative weight: 1
ReflectionResolution: 1.63→71.88 Å / Num. obs: 86612 / % possible obs: 98 % / Redundancy: 8.7 % / Biso Wilson estimate: 18.09 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.112 / Net I/σ(I): 13.1
Reflection shellResolution: 1.63→1.66 Å / Num. unique obs: 4191 / CC1/2: 0.559

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
PHENIX1.19.2_4158refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7BB2

7bb2


Resolution: 1.63→56.92 Å / SU ML: 0.1769 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 17.2103
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1777 4358 5.04 %
Rwork0.1522 82185 -
obs0.1535 86543 97.71 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 26.2 Å2
Refinement stepCycle: LAST / Resolution: 1.63→56.92 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4696 0 134 565 5395
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00955019
X-RAY DIFFRACTIONf_angle_d1.04586820
X-RAY DIFFRACTIONf_chiral_restr0.0575763
X-RAY DIFFRACTIONf_plane_restr0.0093892
X-RAY DIFFRACTIONf_dihedral_angle_d14.57451816
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.63-1.650.2841570.26322645X-RAY DIFFRACTION96.69
1.65-1.670.27991500.25752626X-RAY DIFFRACTION96.09
1.67-1.690.34761610.24492701X-RAY DIFFRACTION97.15
1.69-1.710.26861450.23832688X-RAY DIFFRACTION96.3
1.71-1.730.24181340.23342677X-RAY DIFFRACTION97.3
1.73-1.760.25821640.22672663X-RAY DIFFRACTION96.35
1.76-1.780.25111290.22742723X-RAY DIFFRACTION97.21
1.78-1.810.2551290.21212692X-RAY DIFFRACTION96.78
1.81-1.840.21681580.20882683X-RAY DIFFRACTION96.86
1.84-1.870.2281520.18762596X-RAY DIFFRACTION95.28
1.87-1.90.17281380.17572706X-RAY DIFFRACTION96.93
1.9-1.930.19081400.15662709X-RAY DIFFRACTION97.14
1.93-1.970.19281520.15442751X-RAY DIFFRACTION97.91
1.97-2.010.18771310.15562703X-RAY DIFFRACTION97.42
2.01-2.050.15711500.15452689X-RAY DIFFRACTION97.43
2.05-2.10.15871590.15332723X-RAY DIFFRACTION98.29
2.1-2.150.16931570.152744X-RAY DIFFRACTION98.17
2.15-2.210.17041680.13322714X-RAY DIFFRACTION97.76
2.21-2.280.1581460.13472733X-RAY DIFFRACTION97.83
2.28-2.350.16141490.13312736X-RAY DIFFRACTION98.16
2.35-2.430.16211400.13412754X-RAY DIFFRACTION98.3
2.43-2.530.16221190.1392801X-RAY DIFFRACTION98.65
2.53-2.650.171510.13782759X-RAY DIFFRACTION98.68
2.65-2.790.17691510.14392779X-RAY DIFFRACTION98.92
2.79-2.960.17851370.14382814X-RAY DIFFRACTION98.37
2.96-3.190.17531560.14212802X-RAY DIFFRACTION99.33
3.19-3.510.15081250.13612825X-RAY DIFFRACTION98.89
3.51-4.020.13161400.12582857X-RAY DIFFRACTION99.07
4.02-5.060.14541280.12012885X-RAY DIFFRACTION99.31
5.06-56.920.1951420.17313007X-RAY DIFFRACTION98.34
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
12.42966572027-0.171446764785-0.6006924263320.8325261499420.03158735940411.7396226948-0.0532186827071-0.04485004292210.0466937954484-0.005403418447360.0323256694728-0.07401710906960.03747044242010.2607467463930.01925128455110.1453081951890.01879370023780.001509003765420.1683667772240.002911523626950.13848718463318.2361951294-6.48484603819-18.4625784243
22.200005039360.295076488399-0.3266295064310.649534449454-0.3162988772172.73660987342-0.048407656674-0.1491250220240.1451157004160.0379070834816-0.0421179746669-0.141837077994-0.1131688827470.530368246020.1024403925090.1477337324520.03858921582750.007949957939990.3925888362490.02802779480810.24543207876233.1567810967-4.98464862519-24.8193936515
33.1434750756-1.2384442722.251746312121.54855108718-1.083584892383.90009456362-0.00932642233651-0.0642014928693-0.2313321139660.009016496511990.00622638188706-0.004706537825490.2727425605090.29034481077-0.05162700342340.1571491517840.04792684856960.01982209344310.1462048987070.01985188811260.16904742121316.1154304459-15.5439894355-21.3296264079
42.5508698737-0.0678995004260.4330025035410.7957056155810.08240087730262.88340271810.0234723632186-0.04362147855880.00573128699158-0.0319733630215-0.03390083397740.0009102798439480.07946504175430.06360697231270.0253929006780.120480579010.005247853808770.007078147918070.107925607194-0.001569381164350.13617332352211.5832936352-4.41486072931-23.370426715
53.050106825520.304032126575-0.1589320426350.507985953072-0.1673574189740.751643130204-0.02268767400340.3834208569430.196782625323-0.03404844549390.016699256624-0.0212350965752-0.05361074554880.0831001108668-0.002029094322540.1411357785990.0037296961681-0.00655758598290.1452054995010.01974311209280.1193145949087.2820194245-2.84219113757-33.5859592926
61.34688339081-0.1995031972940.3394946914081.67379912226-0.4569747414532.22601264531-0.009800973198329.8141275776E-5-0.01468689254410.009087026081550.01662501830920.146742868674-0.00491594269539-0.117661811049-0.006197762697370.1333716722030.000849188725202-0.003673304110240.146204739813-0.01085749064240.169381891089-12.7975199682-6.88153361285-33.588118155
71.30550505308-0.336449210917-0.2156277268860.973294857563-0.552377586482.38240139596-0.0477773887657-0.11098964609-0.1603940947680.0107941216390.003359894793750.05426881959030.2723969060160.01920497908450.04846617687830.1774499219730.0003288202318520.01861879002210.1349459428710.001676534789270.161383955937-0.0615170196683-10.658815074-1.73632129744
83.37863922949-1.50393304533-0.6795271344584.94638942989-0.1910767414073.2702465324-0.091556431215-0.313722259461-0.3826965331660.4568628668690.162575029951.22925193390.25382895461-0.965836814376-0.07608320400970.474311685493-0.19199420220.09444793889650.8298748584980.1564955325980.581805840348-19.1560612763-15.44006874629.98540250796
97.466715677581.78568826867-3.684151685233.4588642934-0.4146297908325.25712253697-0.0799248071153-0.295440059974-1.033963757350.2173434640040.09941688890750.2821532584191.14041552492-0.2991009576580.2116570744140.515989438355-0.0360094972585-0.0001249876943740.2666392930230.156318046540.407138904892-2.3210004662-23.93698229597.83214085601
106.18371762881-6.768854664431.569948288948.27477044686-2.344869256591.53517170415-0.277137309507-0.604371032946-0.2148605736310.4856421248950.2691233185730.0928534991070.206970474468-0.3044597007430.003300159125070.2973147409010.0239972968130.03333230167690.3030026253940.07650147501730.178662335032-4.25462850417-13.077559073112.3172930818
114.2966295739-2.467033143381.381935958172.80042596132-1.196019354322.97148349453-0.142356941384-0.29734898418-0.02212302655870.1497318424060.1065515054240.0415316714841-0.02276274309850.1678391311950.07622923991660.138379160422-0.01359789504980.02136622857880.183181931499-0.006843004672160.1323950187814.34581663369-3.598406953793.64177592174
122.0384261152-1.08530803135-0.324852757831.52464079224-0.4333512459652.33200316719-0.00508701098072-0.0830430638559-0.011403017601-0.0513487240959-0.0269648785256-0.04729453981650.05987281577640.002598540149810.02967559612980.137994060643-0.01459370734280.01551556508960.1105274810350.003960818301950.125629731798-4.64958754312-4.12423435069-5.04357825245
131.196243862560.0699614637527-0.4861499685650.87728746585-0.7896079869512.25955227907-0.0228094299732-0.003042484546020.044194062339-0.01786859763630.1397807612490.105797249499-0.0305489143721-0.308706864572-0.1186730661680.1358288687740.0150969678580.006172084218420.138037039568-0.008685058266470.145595566306-10.8152988246.8917406702-7.81778548733
140.9178189938070.9128244901830.2006450059542.64920946297-1.391926462981.668183915150.0830898056335-0.08424140366960.1828345112450.3222130397470.02109466087680.122132077711-0.333895463039-0.112700241166-0.07815771284990.2664817230890.03620568085180.04490142094740.126965116367-0.01796728638990.177030051127-4.4300900288823.365696942-14.9401146187
152.00439062680.0795289139923-0.7688670679771.85047956935-0.002132853486462.13196254477-0.002387273849140.00524930457009-0.0186200950171-0.06566444834980.0308215392060.0903110232547-0.162909995094-0.0138802162521-0.02019327817240.186793708589-0.00833120713620.02386621839070.096401799518-0.003512021894370.140082978164-1.3735426993114.3661774833-18.0633657149
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 43 )AA1 - 431 - 43
22chain 'A' and (resid 44 through 91 )AA44 - 9144 - 91
33chain 'A' and (resid 92 through 110 )AA92 - 11092 - 110
44chain 'A' and (resid 111 through 166 )AA111 - 166111 - 166
55chain 'A' and (resid 167 through 213 )AA167 - 213167 - 213
66chain 'A' and (resid 214 through 301 )AA214 - 301214 - 301
77chain 'B' and (resid 1 through 43 )BJ1 - 431 - 43
88chain 'B' and (resid 44 through 59 )BJ44 - 5944 - 59
99chain 'B' and (resid 60 through 76 )BJ60 - 7660 - 76
1010chain 'B' and (resid 77 through 91 )BJ77 - 9177 - 91
1111chain 'B' and (resid 92 through 110 )BJ92 - 11092 - 110
1212chain 'B' and (resid 111 through 180 )BJ111 - 180111 - 180
1313chain 'B' and (resid 181 through 213 )BJ181 - 213181 - 213
1414chain 'B' and (resid 214 through 260 )BJ214 - 260214 - 260
1515chain 'B' and (resid 261 through 306 )BJ261 - 306261 - 306

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