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- PDB-7bfb: Crystal structure of ebselen covalently bound to the main proteas... -

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Basic information

Entry
Database: PDB / ID: 7bfb
TitleCrystal structure of ebselen 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 / ebselen
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
N-phenyl-2-selanylbenzamide / Replicase polyprotein 1ab
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.05 Å
AuthorsCostanzi, E. / Demitri, N. / Giabbai, B. / Storici, P.
Funding supportEuropean Union, 1items
OrganizationGrant numberCountry
European Commission101003551European Union
CitationJournal: To Be Published
Title: Crystal structure of ebselen covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.
Authors: Costanzi, E. / Demitri, N. / Giabbai, B. / Storici, P.
History
DepositionJan 2, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 3, 2021Provider: repository / Type: Initial release
Revision 1.1Apr 12, 2023Group: Database references / Derived calculations / Structure summary
Category: chem_comp / database_2 ...chem_comp / database_2 / entity / pdbx_entity_nonpoly
Item: _chem_comp.name / _chem_comp.pdbx_synonyms ..._chem_comp.name / _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _pdbx_entity_nonpoly.name
Revision 1.2Feb 7, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.3Nov 13, 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: Main Protease
B: Main Protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,51316
Polymers67,6512
Non-polymers1,86114
Water2,414134
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4530 Å2
ΔGint-1 kcal/mol
Surface area25460 Å2
MethodPISA
Unit cell
Length a, b, c (Å)67.739, 100.455, 104.597
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 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
#2: Chemical
ChemComp-9JT / N-phenyl-2-selanylbenzamide / ~{N}-phenyl-2-selanyl-benzamide / Ebselen, bound form


Mass: 276.193 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C13H11NOSe / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 134 / Source method: isolated from a natural source / Formula: H2O
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: 2.63 Å3/Da / Density % sol: 53.24 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 0.12M alcohols (1,6-Hexanediol; 1-Butanol; 1,2-Propanediol; 2-Propanol; 1,4-Butanediol; 1,3-Propanediol), 0.1M Hepes/MOPS pH 7.5, 20% v/v PEG 500 MME, 10 % w/v PEG 20000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ELETTRA / Beamline: 11.2C / Wavelength: 0.9719 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Oct 7, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9719 Å / Relative weight: 1
ReflectionResolution: 2.05→72.45 Å / Num. obs: 91004 / % possible obs: 99.8 % / Redundancy: 3.7 % / Biso Wilson estimate: 38.78 Å2 / Rmerge(I) obs: 0.086 / Net I/σ(I): 12.3
Reflection shellResolution: 2.05→2.11 Å / Rmerge(I) obs: 1.264 / Num. unique obs: 6932

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Processing

Software
NameVersionClassification
PHENIX1.19_4085refinement
PHENIX1.19_4085refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7BB2

7bb2


Resolution: 2.05→52.3 Å / SU ML: 0.2552 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 23.9831
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1991 4226 4.9 %
Rwork0.1838 82097 -
obs0.1846 86323 99.83 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 55.64 Å2
Refinement stepCycle: LAST / Resolution: 2.05→52.3 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4687 0 60 134 4881
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00394871
X-RAY DIFFRACTIONf_angle_d0.67776608
X-RAY DIFFRACTIONf_chiral_restr0.0437740
X-RAY DIFFRACTIONf_plane_restr0.0059859
X-RAY DIFFRACTIONf_dihedral_angle_d13.9181734
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.05-2.070.31151050.32212741X-RAY DIFFRACTION100
2.07-2.10.33381240.31042783X-RAY DIFFRACTION100
2.1-2.120.33511080.30152717X-RAY DIFFRACTION99.96
2.12-2.150.29931400.2872743X-RAY DIFFRACTION99.97
2.15-2.180.28731090.27532821X-RAY DIFFRACTION100
2.18-2.210.35081210.27132720X-RAY DIFFRACTION99.96
2.21-2.240.27821540.26912743X-RAY DIFFRACTION100
2.24-2.270.26021500.25672731X-RAY DIFFRACTION100
2.27-2.310.34161260.23932766X-RAY DIFFRACTION100
2.31-2.350.24811650.23962736X-RAY DIFFRACTION99.79
2.35-2.390.25271750.22832700X-RAY DIFFRACTION99.86
2.39-2.430.22011630.22072692X-RAY DIFFRACTION99.86
2.43-2.480.28691330.21582744X-RAY DIFFRACTION99.9
2.48-2.530.25791350.21162747X-RAY DIFFRACTION99.9
2.53-2.580.24421460.19332752X-RAY DIFFRACTION99.93
2.58-2.640.23271370.20832735X-RAY DIFFRACTION99.97
2.64-2.710.2491110.20042784X-RAY DIFFRACTION99.93
2.71-2.780.2311340.22422735X-RAY DIFFRACTION100
2.78-2.860.21431310.21272760X-RAY DIFFRACTION99.9
2.86-2.960.25051360.20182779X-RAY DIFFRACTION100
2.96-3.060.20971450.19072695X-RAY DIFFRACTION99.96
3.06-3.180.27411390.19252761X-RAY DIFFRACTION100
3.18-3.330.22921240.19722750X-RAY DIFFRACTION99.97
3.33-3.510.22371900.18222673X-RAY DIFFRACTION99.97
3.51-3.720.18261700.16112770X-RAY DIFFRACTION100
3.72-4.010.16361320.14712740X-RAY DIFFRACTION99.97
4.01-4.420.11781230.13182728X-RAY DIFFRACTION99.79
4.42-5.050.15581190.13122762X-RAY DIFFRACTION99.69
5.05-6.370.16031810.16282662X-RAY DIFFRACTION98.75
6.37-52.30.15172000.15712627X-RAY DIFFRACTION97.96
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)
12.358416177740.146825406997-0.5559760379491.43762672380.1805888011992.5094676572-0.0668464736514-0.03567316643330.1370946147020.0520837404282-0.0177309913866-0.08102786669720.04208554177680.4543951237440.08179262999130.2451052027770.0349752659079-0.0004263095286720.3247123684660.02186229883390.24431295042119.7679003677-6.65312730201-23.0780960529
23.743518700240.02918322628830.8194898719770.967579474375-0.2212074504190.918525771483-0.0799973818190.05254236695580.0985876721519-0.0685259546828-0.01725104982670.192970570636-0.04359446342590.0555646138320.09826006977310.2877292105980.0306431998588-0.02171025724210.375844642991-0.02888552531740.305709355268-8.30852065706-6.37661991262-34.3434870173
31.539110994780.319734710264-0.5101035058732.42326026317-1.230866005643.240292705680.07506396481110.0648788244540.145834013077-0.230292183688-0.1560055568480.4023387609460.4286326499380.1338076106110.06310317606190.4459017064310.02389307258550.0655631112670.313298747203-0.008437793670810.4016151940443.93070760657-6.7511070029-8.25859643919
41.966709170720.2706503462070.7577934522152.52739125701-0.2317723992252.6710178831-0.0255483412558-0.544658151231-0.9403498156770.5409821762920.04984191613980.6390699217610.763852294542-0.8122009783870.04451437861470.652378491857-0.1281652832650.1712532033670.5229567463910.08394043901880.622495909575-8.03575587471-17.75815917567.58434239959
54.17070305962-4.008544683921.629102748884.53345346494-1.463730916740.665934569528-0.357134319204-0.580023760973-0.07456526969890.2341418755310.230122455579-0.01228391187780.527790889668-0.3746982781150.11956881360.6056859159710.06506912176820.1272592682050.5138993514470.1250294340050.436338130182-4.17909733531-12.886016767812.5523309454
62.93769240803-0.9145850041810.3309589800481.73444501937-0.6085398337062.61617632581-0.0465967086823-0.2291165033210.133845780390.025805703015-0.148025903338-0.05815649293580.01019438587840.08698260767820.1620651517910.4079589294430.008743428625250.05066325187510.422161435057-0.004026518935510.3432265807914.46972166916-3.556799670613.76187196024
71.88104874735-0.5914081033140.09568554759712.776402882740.2247437118482.338818520330.0107540674845-0.13411624645-0.170673172839-0.05270272523210.1426274853830.1712036216360.278802174036-0.418584024789-0.1074954184510.375241112526-0.03512841265510.03489986792060.356783407369-0.005242416752650.398121932612-1.37145925204-6.85329795092-9.0163940242
83.12200606853-0.3186593969770.03686022257853.86728862799-1.649141012992.97488594566-0.09628607894630.322504460904-0.210264078664-0.3699474656190.4234720865270.01774735710180.27723046021-1.02760667454-0.2282397766720.476951904031-0.0124487512305-0.002696404074360.59371197777-0.007207464907690.479794821128-10.5929995545-1.78397729789-7.90483274639
92.67784042463-0.380780440338-0.07459590078391.7068561426-0.05470055506952.810717638570.00170220991696-0.165827198285-0.0132772449334-0.0438770782131-0.1307379169610.0618031683675-0.110716040982-0.2704584373090.1163798286190.4220442464050.002507743772440.04619387669810.420884955584-0.001335057613960.370572897897-3.93346410839-2.92801909591-1.53569462662
101.16785791549-0.112613641169-0.2500699787261.09649907474-0.8283675663682.72052113222-0.03822163433540.138812624431-0.112978616954-0.04486410493970.2637938567190.252905887622-0.0519026681408-0.769032147825-0.1202598542660.3742057807260.03906179384860.005341424200390.4537638616530.006158654517620.417592480833-10.65112543066.90086303541-8.00602555778
112.56047927830.643851902562-0.7518949735181.233701336140.7712505597511.49870906449-0.340581585180.05495465510510.238560080040.542193193350.2369360758990.379305355196-0.796368969385-0.3719431598810.02197326953510.7730301284260.3307834960450.0647671631010.5209704275630.09234583847790.462073963212-7.3637552144424.7393815755-19.1995758019
122.77560836250.08493960386360.3549365317762.69904582147-0.4457243211944.13372541277-0.1515075074010.081771438514-0.08226932443160.8192068015940.07408050428010.203285486019-1.37900559083-0.28971256570.09836814888380.8445807661940.0945025107755-0.05210971289760.4107273606020.005152776029380.404677352624-3.5024980292822.5310059395-14.4466541624
134.893730217740.324450260490.04149469445512.142849348880.2088072502172.46829554801-0.09220643737570.255240543756-0.887276047349-0.3212215941350.00726472627509-0.00406517960988-0.1266814711040.2533291228210.08364736475450.5531292263420.01515273181240.02264937575180.409849614969-0.03211847274240.4384042477851.0212827506410.4547459904-18.4124360398
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 180 )AA1 - 1801 - 180
22chain 'A' and (resid 181 through 301 )AA181 - 301181 - 301
33chain 'B' and (resid 1 through 22 )BJ1 - 221 - 22
44chain 'B' and (resid 23 through 76 )BJ23 - 7623 - 76
55chain 'B' and (resid 77 through 91 )BJ77 - 9177 - 91
66chain 'B' and (resid 92 through 110 )BJ92 - 11092 - 110
77chain 'B' and (resid 111 through 129 )BJ111 - 129111 - 129
88chain 'B' and (resid 130 through 144 )BJ130 - 144130 - 144
99chain 'B' and (resid 145 through 180 )BJ145 - 180145 - 180
1010chain 'B' and (resid 181 through 213 )BJ181 - 213181 - 213
1111chain 'B' and (resid 214 through 237 )BJ214 - 237214 - 237
1212chain 'B' and (resid 238 through 274 )BJ238 - 274238 - 274
1313chain 'B' and (resid 275 through 305 )BJ275 - 305275 - 305

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