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- PDB-8ds1: Structure of SARS-CoV-2 Mpro in complex with nsp12-nsp13 (C12) cu... -

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Basic information

Entry
Database: PDB / ID: 8ds1
TitleStructure of SARS-CoV-2 Mpro in complex with nsp12-nsp13 (C12) cut site sequence
Components3C-like proteinase nsp5
KeywordsVIRAL PROTEIN / Viral protease / SARS-CoV-2
Function / homology
Function and homology information


protein guanylyltransferase activity / RNA endonuclease activity, producing 3'-phosphomonoesters / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Lyases; Phosphorus-oxygen lyases / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / Maturation of replicase proteins / ISG15-specific peptidase activity / Transcription of SARS-CoV-2 sgRNAs ...protein guanylyltransferase activity / RNA endonuclease activity, producing 3'-phosphomonoesters / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Lyases; Phosphorus-oxygen lyases / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / Maturation of replicase proteins / ISG15-specific peptidase activity / Transcription of SARS-CoV-2 sgRNAs / Translation of Replicase and Assembly of the Replication Transcription Complex / TRAF3-dependent IRF activation pathway / 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 / SARS coronavirus main proteinase / host cell endosome / 3'-5'-RNA exonuclease activity / : / host cell endoplasmic reticulum-Golgi intermediate compartment / symbiont-mediated suppression of host toll-like receptor signaling pathway / symbiont-mediated degradation of host mRNA / mRNA guanylyltransferase / symbiont-mediated suppression of host ISG15-protein conjugation / G-quadruplex RNA binding / SARS-CoV-2 modulates host translation machinery / omega peptidase activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of IRF3 activity / mRNA (guanine-N7)-methyltransferase / methyltransferase cap1 / host cell Golgi apparatus / symbiont-mediated perturbation of host ubiquitin-like protein modification / mRNA (nucleoside-2'-O-)-methyltransferase activity / mRNA 5'-cap (guanine-N7-)-methyltransferase activity / DNA helicase / ubiquitinyl hydrolase 1 / cysteine-type deubiquitinase activity / Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases / single-stranded RNA binding / host cell endoplasmic reticulum membrane / host cell perinuclear region of cytoplasm / viral protein processing / lyase activity / RNA helicase / induction by virus of host autophagy / RNA-directed RNA polymerase / copper ion binding / symbiont-mediated suppression of host gene expression / viral RNA genome replication / cysteine-type endopeptidase activity / RNA-dependent RNA polymerase activity / DNA-templated transcription / lipid binding / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / 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
RNA-dependent RNA polymerase, SARS-CoV-like / Nonstructural protein 14, betacoronavirus / NSP15, NendoU domain, coronavirus / : / : / Coronavirus Nonstructural protein 13, 1B domain / Coronavirus Non-structural protein 13, zinc-binding domain / Coronavirus Nonstructural protein 13, stalk domain / : / Coronavirus Nsp12 Interface domain profile. ...RNA-dependent RNA polymerase, SARS-CoV-like / Nonstructural protein 14, betacoronavirus / NSP15, NendoU domain, coronavirus / : / : / Coronavirus Nonstructural protein 13, 1B domain / Coronavirus Non-structural protein 13, zinc-binding domain / Coronavirus Nonstructural protein 13, stalk domain / : / Coronavirus Nsp12 Interface domain profile. / Nonstructural protein 15, middle domain, alpha/betacoronavirus / Nonstructural protein 15, N-terminal domain, alpha/beta-coronavirus / NSP14, guanine-N7-methyltransferase domain, coronavirus / NSP12 RNA-dependent RNA polymerase, coronavirus / Coronavirus (CoV) guanine-N7-methyltransferase (N7-MTase) domain profile. / Coronavirus (CoV) Nsp15 N-terminal oligomerization domain profile. / Nidovirus 2-O-methyltransferase / Coronavirus Nsp12 RNA-dependent RNA polymerase (RdRp) domain profile. / Nidovirus 3'-5' exoribonuclease domain / Nidovirus 2'-O-methyltransferase (2'-O-MTase) domain profile. / Nidovirus 3'-5' exoribonuclease (ExoN) domain profile. / Nonstructural protein 13, 1B domain, coronavirus / Arterivirus Nsp11 N-terminal/Coronavirus NSP15 middle domain / 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 / Coronavirus replicase NSP15, middle domain / Coronavirus replicase NSP15, N-terminal oligomerisation / Arterivirus Nsp11 N-terminal/coronavirus NSP15 middle (AV-Nsp11N/CoV-Nsp15M) 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 / Nidoviral uridylate-specific endoribonuclease (NendoU) domain profile. / Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain / Nonstructural protein 13, zinc-binding domain, coronavirus-like / Coronaviridae zinc-binding (CV ZBD) domain profile. / Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain profile. / Endoribonuclease EndoU-like / NendoU domain, nidovirus / Coronavirus replicase NSP15, uridylate-specific endoribonuclease / DNA2/NAM7 helicase-like, C-terminal / AAA domain / (+) RNA virus helicase core domain / (+)RNA virus helicase core domain profile. / Lipocalin signature. / 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. / Coronavirus 3Ecto domain profile. / : / Betacoronavirus Nsp3e group 2-specific marker (G2M) domain profile. / NSP1, C-terminal domain, betacoronavirus / 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 / Betacoronavirus (BetaCoV) Nsp1 C-terminal 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 superfamily, betacoronavirus / Non-structural protein 6, betacoronavirus / Betacoronavirus nucleic acid-binding (NAB) / Non-structural protein NSP3, nucleic acid-binding domain, betacoronavirus / Non-structural protein NSP3A domain-like superfamily / Papain-like protease, N-terminal domain superfamily, coronavirus / Papain-like viral protease, palm and finger domains, coronavirus / : / Coronavirus (CoV) Nsp2 middle domain profile. / Coronavirus (CoV) Nsp2 N-terminal domain profile. / Coronavirus (CoV) Nsp2 C-terminal domain profile. / NSP1, globular domain, alpha/betacoronavirus / : / Coronavirus (CoV) Nsp3 Y domain profile. / Coronavirus (CoV) Nsp1 globular domain profile. / Coronavirus replicase NSP2, N-terminal / Nonstructural protein 2, N-terminal domain, coronavirus / Coronavirus replicase NSP2, C-terminal / Non-structural protein 2, C-terminal domain, coronavirus / Coronavirus Nsp3a Ubl domain profile. / Coronavirus Nsp3d Ubl domain profile. / Coronavirus RNA-dependent RNA polymerase (RdRp) Nsp7 cofactor domain profile. / Coronavirus RNA-dependent RNA polymerase (RdRp) Nsp8 cofactor domain profile. / Coronavirus Nsp9 single-stranded RNA (ssRNA)-binding domain profile. / Coronavirus (CoV) ExoN/MTase coactivator domain profile. / NSP3, first ubiquitin-like (Ubl) domain, coronavirus / NSP3, second ubiquitin-like (Ubl) domain, coronavirus
Similarity search - Domain/homology
DI(HYDROXYETHYL)ETHER / Replicase polyprotein 1ab
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.19 Å
AuthorsLee, J. / Kenward, C. / Worrall, L.J. / Vuckovic, M. / Paetzel, M. / Strynadka, N.C.J.
Funding support Canada, 1items
OrganizationGrant numberCountry
Canadian Institutes of Health Research (CIHR) Canada
CitationJournal: Nat Commun / Year: 2022
Title: X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Authors: Lee, J. / Kenward, C. / Worrall, L.J. / Vuckovic, M. / Gentile, F. / Ton, A.T. / Ng, M. / Cherkasov, A. / Strynadka, N.C.J. / Paetzel, M.
History
DepositionJul 21, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 28, 2022Provider: repository / Type: Initial release
Revision 1.1Oct 12, 2022Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2Oct 18, 2023Group: 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: 3C-like proteinase nsp5
B: 3C-like proteinase nsp5
C: 3C-like proteinase nsp5
D: 3C-like proteinase nsp5
E: 3C-like proteinase nsp5
F: 3C-like proteinase nsp5
G: 3C-like proteinase nsp5
H: 3C-like proteinase nsp5
I: 3C-like proteinase nsp5
J: 3C-like proteinase nsp5
K: 3C-like proteinase nsp5
L: 3C-like proteinase nsp5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)407,23722
Polymers406,59212
Non-polymers64610
Water5,152286
1
A: 3C-like proteinase nsp5
B: 3C-like proteinase nsp5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)67,8944
Polymers67,7652
Non-polymers1292
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3080 Å2
ΔGint-21 kcal/mol
Surface area25100 Å2
MethodPISA
2
C: 3C-like proteinase nsp5
D: 3C-like proteinase nsp5


Theoretical massNumber of molelcules
Total (without water)67,7652
Polymers67,7652
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2440 Å2
ΔGint-10 kcal/mol
Surface area26020 Å2
MethodPISA
3
E: 3C-like proteinase nsp5
F: 3C-like proteinase nsp5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)67,8944
Polymers67,7652
Non-polymers1292
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3080 Å2
ΔGint-22 kcal/mol
Surface area25040 Å2
MethodPISA
4
G: 3C-like proteinase nsp5
H: 3C-like proteinase nsp5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)67,8944
Polymers67,7652
Non-polymers1292
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3040 Å2
ΔGint-22 kcal/mol
Surface area24970 Å2
MethodPISA
5
I: 3C-like proteinase nsp5
J: 3C-like proteinase nsp5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)67,8713
Polymers67,7652
Non-polymers1061
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2910 Å2
ΔGint-9 kcal/mol
Surface area26160 Å2
MethodPISA
6
K: 3C-like proteinase nsp5
L: 3C-like proteinase nsp5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)67,9175
Polymers67,7652
Non-polymers1523
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3140 Å2
ΔGint-36 kcal/mol
Surface area25110 Å2
MethodPISA
Unit cell
Length a, b, c (Å)67.001, 105.783, 276.341
Angle α, β, γ (deg.)90.000, 90.930, 90.000
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
3C-like proteinase nsp5 / 3CL-PRO / 3CLp / Main protease / Mpro / Non-structural protein 5 / nsp5 / SARS coronavirus main proteinase


Mass: 33882.660 Da / Num. of mol.: 12
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 (E. coli)
References: UniProt: P0DTD1, SARS coronavirus main proteinase
#2: Chemical
ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Na
#3: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol


Mass: 106.120 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C4H10O3
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 286 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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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: 2.41 Å3/Da / Density % sol: 48.92 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.15M DL-Malic acid (pH 7.0), 20% PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: CLSI / Beamline: 08B1-1 / Wavelength: 1.18 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Sep 16, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.18 Å / Relative weight: 1
ReflectionResolution: 2.19→48.52 Å / Num. obs: 150463 / % possible obs: 99.8 % / Redundancy: 6.8 % / Biso Wilson estimate: 38.08 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.134 / Net I/σ(I): 10.9
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Net I/σ(I) obs% possible all
2.4-2.446.92.1095019773270.469199.7
13.15-48.5260.02557769560.99941.297.8

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Processing

Software
NameVersionClassification
Aimless0.7.7data scaling
PHENIX1.20.1_4487refinement
PDB_EXTRACT3.27data extraction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7JOY

7joy


Resolution: 2.19→48.52 Å / SU ML: 0.29 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 32.45 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2484 6702 5.04 %
Rwork0.1979 126356 -
obs0.2005 133058 67.31 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 202.24 Å2 / Biso mean: 53.8466 Å2 / Biso min: 11.94 Å2
Refinement stepCycle: final / Resolution: 2.19→48.52 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms27932 0 40 286 28258
Biso mean--54.33 37.97 -
Num. residues----3636
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.19-2.220.3839160.3094584747
2.22-2.240.3592190.2935926119
2.24-2.270.3273330.276180784013
2.27-2.30.3779460.28821212125819
2.3-2.330.361840.29821473155724
2.33-2.360.35591060.29351866197230
2.36-2.40.29391260.30542218234436
2.4-2.430.33081100.30342353246338
2.43-2.470.36771310.30082708283943
2.47-2.510.32741570.31232869302646
2.51-2.550.32352050.31463159336451
2.55-2.60.38292000.2913459365956
2.6-2.650.35581850.28913778396360
2.65-2.70.34641780.2834096427465
2.7-2.760.33142200.27124325454570
2.76-2.830.32992820.28244744502676
2.83-2.90.31873160.27415208552484
2.9-2.970.32053130.26525718603192
2.98-3.060.28453300.26056164649498
3.06-3.160.32253270.258762156542100
3.16-3.270.2853000.231762636563100
3.27-3.410.2733340.206462476581100
3.41-3.560.26093240.197162876611100
3.56-3.750.24663430.180362566599100
3.75-3.980.2333260.16662626588100
3.98-4.290.19813570.145362626619100
4.29-4.720.1933300.136863066636100
4.72-5.40.18713260.143263036629100
5.4-6.810.22383210.178463536674100
6.81-48.520.17583570.15246395675299
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)
11.3572-0.69751.40341.70290.28643.7165-0.2813-0.34790.41910.5221-0.0523-0.2361-0.25750.01310.28530.3692-0.0528-0.06120.3799-0.09510.283520.966667.9295168.1974
20.9488-0.08320.10280.01740.09830.9762-0.5003-0.77960.53360.57570.2358-0.0209-0.5095-0.54080.21240.59380.0984-0.00240.6557-0.2070.298114.181167.4671174.8917
31.6516-0.5678-0.42742.91460.29683.80150.0191-0.15780.18270.3261-0.0487-0.0520.12830.02940.02560.2232-0.02630.00110.2588-0.04360.192621.067260.4754157.0635
43.6364-1.15081.96633.2360.26443.17690.18030.1804-0.0999-0.3515-0.17560.12520.15570.24360.00410.24510.0555-0.03490.2328-0.00740.177616.549448.7788134.7123
50.9234-0.71631.11.3535-0.51391.43780.0004-0.26620.23430.1005-0.10370.3103-0.1125-0.46020.09380.20880.03780.09820.4553-0.11920.336-3.378572.687146.9437
63.3144-1.36510.77432.5041-1.45424.0803-0.21020.09450.1329-0.2766-0.05090.39440.5479-0.5210.24040.3148-0.0214-0.0560.8228-0.06590.5981-19.883472.2674136.7197
72.6424-1.2263-0.32811.74360.22271.72570.0127-0.16020.52840.0909-0.01390.1789-0.1505-0.26-0.01490.16010.0390.01350.4161-0.1120.3931-1.759675.8202143.0229
83.63361.88610.92751.3496-0.06952.4303-0.19230.0291-0.4797-0.1138-0.02-0.3847-0.26430.46260.1460.2222-0.03120.04630.34750.03310.478922.523678.4249132.0531
92.3969-1.9612-0.76815.06712.14214.0255-0.2666-0.0061-0.59680.41170.16870.59940.6062-0.06130.06210.34350.05940.06240.34330.03550.26057.828736.7032104.8773
101.56921.6130.76112.55451.6071.1214-0.4117-0.3877-0.15210.2109-0.2051.41940.316-0.35670.50040.57210.02250.27160.6901-0.01071.1972-16.406152.9034119.6721
111.6773-0.14720.10251.31480.01671.26-0.2504-0.05550.12360.02810.1373-0.0598-0.9079-0.05940.07410.82860.031-0.15690.4160.02430.215411.784266.162104.1162
122.5771-0.86181.13332.9591-2.62282.3824-0.0082-0.23270.6101-0.27280.05220.4757-1.0322-0.36450.06821.68590.0276-0.59340.5251-0.05951.027813.249286.7545108.7643
131.4710.2686-0.07431.16760.0261.1907-0.2190.15330.25020.14720.1826-0.0134-0.62990.1569-0.0130.8895-0.0853-0.10660.47710.1030.434217.927770.814100.6375
142.9710.6580.86621.4558-1.25172.1489-0.3179-0.04940.5009-0.1605-0.14760.0763-0.7539-0.2860.36940.82760.1697-0.16850.40640.01380.35243.317863.8501101.8945
152.9618-0.10970.55512.93990.30321.1443-0.654-0.04050.4196-0.16260.17390.7449-0.8422-0.40560.43540.83150.2213-0.21080.58940.04240.5364-5.79766.046594.9195
161.38041.11070.38950.89990.39091.0408-0.25410.61790.27220.43320.57811.5485-0.8124-0.1083-0.17660.99490.3235-0.31890.88630.24131.2374-19.568765.714884.7551
172.1274-2.04540.65821.9908-0.54930.4832-0.33740.687-0.0726-0.67420.13981.7629-0.4151-0.36710.10860.77610.1629-0.39511.0273-0.12031.1079-15.174254.999281.6648
181.6645-0.4193-0.10773.96140.69272.5705-0.1727-0.0780.12970.82920.25680.65040.0044-0.2972-0.06370.49480.1583-0.01430.58630.02890.6868-9.673650.518490.7137
191.47740.5194-0.37682.4585-0.96842.1382-0.245-0.02480.0793-0.39720.14920.53060.2346-0.3240.09070.2256-0.0635-0.09430.40070.02820.31810.014132.137261.3631
201.42151.5521-1.71611.6986-1.7034.4481-0.0279-0.01260.76150.00180.080.8669-0.4634-0.63840.11290.2719-0.0772-0.02821.02440.10750.7096-16.867533.293971.0817
211.8520.50810.26170.8604-0.062.19060.01110.6255-0.2283-0.31860.2690.59650.2799-0.2724-0.18630.4805-0.3503-0.16010.64750.05860.5994-9.672526.491558.1996
222.74461.6080.63252.507-0.4274.5123-0.0347-0.0776-0.3196-0.34980.27490.21860.0762-0.0753-0.19740.1846-0.0364-0.03170.32070.01660.29847.34730.662166.8577
234.3052-0.54250.57820.9471-0.89281.4428-0.2027-0.6911-0.02120.00730.20660.08650.0964-0.18240.00210.1587-0.01950.01470.2857-0.02750.26958.660429.884875.0642
242.0839-1.31010.14981.28860.12192.8992-0.1958-0.4999-0.13280.1169-0.0249-0.17620.41850.80420.22270.2690.07010.03410.6110.09980.406331.074424.121578.7791
253.7611-0.9221-0.12.3349-1.48434.4999-0.18810.67080.63210.1274-0.0228-0.2178-0.24320.59920.18950.2404-0.0073-0.05230.35230.07330.437729.535531.184474.0054
262.3740.8237-0.17312.8083-0.39161.8408-0.07680.23080.0452-0.4724-0.19150.04021.00390.09110.21090.45320.1147-0.02440.26310.01830.191519.039237.336745.8078
271.48071.0985-1.05593.46650.62361.49850.11980.3356-0.6636-1.3647-0.3811-1.14410.73230.53290.02191.14530.2980.3380.71420.0870.676635.396538.224932.2189
281.71630.6272-0.39211.9208-0.43253.7952-0.0082-0.1432-0.0421-0.406-0.1734-0.01810.33760.03070.13030.3620.1016-0.01330.20290.05310.167920.854541.485746.5898
291.20780.09210.82352.30491.72612.44660.0703-0.1690.2070.4472-0.17470.06550.13850.3520.13530.4606-0.09530.03740.26390.06240.304325.411355.868368.0036
302.89770.9814-0.64383.46530.67681.90960.0585-0.11780.10520.8454-0.20930.16810.28320.03920.10730.6082-0.08190.0120.2304-0.00430.34319.730858.708274.0201
313.1840.1395-0.12894.06950.08773.472-0.10250.856-0.52450.7332-0.03730.89590.1663-0.40170.08260.5687-0.04930.13630.5127-0.06240.518214.583550.051167.0707
321.0807-0.25930.15871.6984-0.1612.38880.0604-0.0757-0.03340.3198-0.0724-0.0398-0.17750.25670.00050.26730.0233-0.02730.1959-0.00430.180217.656264.795825.0494
332.6186-0.9288-0.65181.95950.73711.75-0.119-0.89280.34070.790.2395-0.76220.20330.7175-0.08530.82540.0458-0.26370.6759-0.09020.541431.974165.41738.3703
341.1674-0.6455-0.21671.79450.17772.7769-0.1601-0.0650.04060.25340.093-0.08170.10790.22720.06470.2160.0267-0.04310.12420.04580.157620.150360.162823.9594
350.73530.0047-0.33391.28941.00682.4302-0.0180.03010.035-0.0170.0806-0.130.01240.373-0.02830.13410.0166-0.02870.1280.05370.195224.944448.16721.7051
363.101-1.2361.66672.25290.36452.3790.02560.35690.1677-0.16780.03120.15710.04610.303-0.03560.14960.0005-0.00910.09060.00170.215419.499445.7272-4.3323
374.33981.91710.53153.8677-0.43343.66650.1172-0.56030.72520.3109-0.25960.353-0.3364-0.3592-0.0810.2949-0.0341-0.03810.204-0.0030.334313.919553.27243.4793
381.1221-0.76190.69761.3011-0.78781.8986-0.05450.0156-0.23950.1588-0.0220.10410.0332-0.21080.07460.1135-0.03520.03070.20750.0210.2031-0.848170.49569.9389
393.0384-1.6910.49941.8192-2.09183.80270.06710.165-0.6491-0.2524-0.00760.44520.5561-0.6749-0.02250.15460.00970.00450.5102-0.0970.4744-17.575970.5274-0.1685
402.6912-0.4847-0.43881.1728-0.08152.3232-0.12750.0075-0.03370.09670.01070.07240.0381-0.22210.11790.1169-0.0014-0.01560.111-0.00670.22510.961873.71273.4534
414.88041.40590.41132.12330.29261.9088-0.04560.3611-0.6603-0.1407-0.0082-0.0915-0.08060.26120.0296-0.1448-0.2454-0.03840.17640.11580.452429.504477.1123-3.9575
421.5697-0.21650.21351.3201-0.00052.1388-0.06520.15880.00390.07920.0302-0.13940.19970.39420.05710.2448-0.01660.05130.24790.01940.17712.113940.9117-35.1099
432.99760.0012-0.20642.42950.83831.8941-0.18090.4562-0.4927-0.34750.149-0.19560.58860.23160.01440.52430.10590.07230.3838-0.03590.358317.778626.3097-38.5561
443.37880.2029-0.1241.57520.08421.9537-0.15850.095-0.1738-0.04120.02630.1290.3156-0.00360.11070.3059-0.04220.04280.1985-0.01010.1714.220338.3573-30.8425
452.0391-0.5151-0.61941.52260.54092.05310.2256-0.83360.21040.5123-0.43081.30160.1844-0.45610.10990.4472-0.17470.26520.6289-0.20670.7878-17.465549.2913-15.1924
460.28840.0757-0.70332.90470.84232.0837-0.20310.2352-0.1148-0.5438-0.05310.4959-0.33860.10830.21130.25950.0176-0.06210.3015-0.09020.36-10.273355.2139-21.6305
471.4649-0.40720.35741.4102-0.89482.0669-0.12730.07050.2151-0.1158-0.0184-0.1139-0.54860.28670.12140.3268-0.1316-0.07430.3578-0.00010.125111.214865.7485-32.9941
481.8937-0.28670.62582.1893-0.17571.0923-0.4307-0.11790.52520.21460.1613-0.271-0.63260.19180.2530.6907-0.1972-0.14880.35480.03730.497316.99178.0354-30.6623
493.1453-0.02750.70543.2036-0.40852.2163-0.22960.18990.2469-0.01580.01060.2497-0.5870.05650.18520.3952-0.0306-0.07070.2066-0.01840.20551.048268.0687-36.5297
503.022-1.229-0.87710.51130.43350.7244-0.47780.6166-0.8334-0.20320.01631.65420.6356-0.5779-0.0240.59-0.1789-0.04340.5533-0.21210.8918-17.175349.6425-49.3124
511.082-1.13290.00883.28981.82631.6057-0.37371.086-0.3815-0.9139-0.40552.1095-0.6105-0.65680.52390.64440.0118-0.29570.675-0.18230.9448-18.373757.9392-52.4242
521.04780.59741.79785.10831.89353.235-0.3011-0.06480.20670.81060.28130.47350.4999-0.0986-0.04510.4208-0.0180.06010.35860.03370.3199-9.834449.326-45.7895
534.96341.6624-1.28241.8338-0.18211.5107-0.20070.1781-0.0384-0.1042-0.09770.2840.0414-0.39370.23670.2902-0.0137-0.02670.3442-0.10010.2647-6.77534.9257-73.5702
542.52290.50910.28871.06310.07862.2549-0.24830.2131-0.1932-0.1111-0.05290.12950.1125-0.28240.26630.2445-0.08920.06670.2262-0.10060.25261.907231.691-71.3151
554.9253-1.1264-0.7022.98720.75242.3990.0111-0.30110.13820.23830.0177-0.0004-0.03090.2666-0.03730.20720.03530.07610.26040.03590.295830.360727.7123-64.1467
561.49590.706-0.43192.17460.20334.0608-0.16990.2006-0.097-0.49020.1106-0.19080.41120.0830.02210.3509-0.03110.05510.2628-0.03020.137123.614644.6425-91.5675
573.67921.4632-0.09694.45720.83522.72240.069-0.35010.28620.6013-0.44050.53920.1241-0.34710.32740.437-0.08590.05960.3649-0.09820.319719.914158.6987-63.428
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 70 )A1 - 70
2X-RAY DIFFRACTION2chain 'A' and (resid 71 through 99 )A71 - 99
3X-RAY DIFFRACTION3chain 'A' and (resid 100 through 200 )A100 - 200
4X-RAY DIFFRACTION4chain 'A' and (resid 201 through 302 )A201 - 302
5X-RAY DIFFRACTION5chain 'B' and (resid 1 through 43 )B1 - 43
6X-RAY DIFFRACTION6chain 'B' and (resid 44 through 70 )B44 - 70
7X-RAY DIFFRACTION7chain 'B' and (resid 71 through 180 )B71 - 180
8X-RAY DIFFRACTION8chain 'B' and (resid 181 through 302 )B181 - 302
9X-RAY DIFFRACTION9chain 'C' and (resid 1 through 200 )C1 - 200
10X-RAY DIFFRACTION10chain 'C' and (resid 201 through 306 )C201 - 306
11X-RAY DIFFRACTION11chain 'D' and (resid 1 through 43 )D1 - 43
12X-RAY DIFFRACTION12chain 'D' and (resid 44 through 66 )D44 - 66
13X-RAY DIFFRACTION13chain 'D' and (resid 67 through 110 )D67 - 110
14X-RAY DIFFRACTION14chain 'D' and (resid 111 through 155 )D111 - 155
15X-RAY DIFFRACTION15chain 'D' and (resid 156 through 226 )D156 - 226
16X-RAY DIFFRACTION16chain 'D' and (resid 227 through 243 )D227 - 243
17X-RAY DIFFRACTION17chain 'D' and (resid 244 through 273 )D244 - 273
18X-RAY DIFFRACTION18chain 'D' and (resid 274 through 306 )D274 - 306
19X-RAY DIFFRACTION19chain 'E' and (resid 1 through 43 )E1 - 43
20X-RAY DIFFRACTION20chain 'E' and (resid 44 through 70 )E44 - 70
21X-RAY DIFFRACTION21chain 'E' and (resid 71 through 100 )E71 - 100
22X-RAY DIFFRACTION22chain 'E' and (resid 101 through 155 )E101 - 155
23X-RAY DIFFRACTION23chain 'E' and (resid 156 through 213 )E156 - 213
24X-RAY DIFFRACTION24chain 'E' and (resid 214 through 260 )E214 - 260
25X-RAY DIFFRACTION25chain 'E' and (resid 261 through 302 )E261 - 302
26X-RAY DIFFRACTION26chain 'F' and (resid 1 through 43 )F1 - 43
27X-RAY DIFFRACTION27chain 'F' and (resid 44 through 66 )F44 - 66
28X-RAY DIFFRACTION28chain 'F' and (resid 67 through 180 )F67 - 180
29X-RAY DIFFRACTION29chain 'F' and (resid 181 through 237 )F181 - 237
30X-RAY DIFFRACTION30chain 'F' and (resid 238 through 284 )F238 - 284
31X-RAY DIFFRACTION31chain 'F' and (resid 285 through 302 )F285 - 302
32X-RAY DIFFRACTION32chain 'G' and (resid 1 through 42 )G1 - 42
33X-RAY DIFFRACTION33chain 'G' and (resid 43 through 70 )G43 - 70
34X-RAY DIFFRACTION34chain 'G' and (resid 71 through 180 )G71 - 180
35X-RAY DIFFRACTION35chain 'G' and (resid 181 through 237 )G181 - 237
36X-RAY DIFFRACTION36chain 'G' and (resid 238 through 284 )G238 - 284
37X-RAY DIFFRACTION37chain 'G' and (resid 285 through 302 )G285 - 302
38X-RAY DIFFRACTION38chain 'H' and (resid 1 through 43 )H1 - 43
39X-RAY DIFFRACTION39chain 'H' and (resid 44 through 70 )H44 - 70
40X-RAY DIFFRACTION40chain 'H' and (resid 71 through 200 )H71 - 200
41X-RAY DIFFRACTION41chain 'H' and (resid 201 through 302 )H201 - 302
42X-RAY DIFFRACTION42chain 'I' and (resid 1 through 43 )I1 - 43
43X-RAY DIFFRACTION43chain 'I' and (resid 44 through 91 )I44 - 91
44X-RAY DIFFRACTION44chain 'I' and (resid 92 through 200 )I92 - 200
45X-RAY DIFFRACTION45chain 'I' and (resid 201 through 274 )I201 - 274
46X-RAY DIFFRACTION46chain 'I' and (resid 275 through 306 )I275 - 306
47X-RAY DIFFRACTION47chain 'J' and (resid 1 through 43 )J1 - 43
48X-RAY DIFFRACTION48chain 'J' and (resid 44 through 100 )J44 - 100
49X-RAY DIFFRACTION49chain 'J' and (resid 101 through 200 )J101 - 200
50X-RAY DIFFRACTION50chain 'J' and (resid 201 through 226 )J201 - 226
51X-RAY DIFFRACTION51chain 'J' and (resid 227 through 274 )J227 - 274
52X-RAY DIFFRACTION52chain 'J' and (resid 275 through 306 )J275 - 306
53X-RAY DIFFRACTION53chain 'K' and (resid 1 through 70 )K1 - 70
54X-RAY DIFFRACTION54chain 'K' and (resid 71 through 200 )K71 - 200
55X-RAY DIFFRACTION55chain 'K' and (resid 201 through 302 )K201 - 302
56X-RAY DIFFRACTION56chain 'L' and (resid 1 through 213 )L1 - 213
57X-RAY DIFFRACTION57chain 'L' and (resid 214 through 302 )L214 - 302

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