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- PDB-8drw: Product structure of SARS-CoV-2 Mpro C145A mutant in complex with... -

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Basic information

Entry
Database: PDB / ID: 8drw
TitleProduct structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp9-nsp10 (C9) cut site sequence
ComponentsFusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
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 / PHOSPHATE ION / Replicase polyprotein 1ab
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.67 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 21, 2022Provider: repository / Type: Initial release
Revision 1.1Oct 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: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
B: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
C: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
D: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
E: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
F: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
G: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
H: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
I: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
J: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
K: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
L: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
M: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
N: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)485,395108
Polymers473,81114
Non-polymers11,58494
Water3,783210
1
A: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
B: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,87821
Polymers67,6872
Non-polymers2,19119
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
D: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,72917
Polymers67,6872
Non-polymers2,04215
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
E: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
F: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,34716
Polymers67,6872
Non-polymers1,66014
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
G: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
H: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,45715
Polymers67,6872
Non-polymers1,76913
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
I: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
J: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,37016
Polymers67,6872
Non-polymers1,68214
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
K: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
L: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,88512
Polymers67,6872
Non-polymers1,19810
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
M: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
N: Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,72911
Polymers67,6872
Non-polymers1,0429
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)275.644, 217.218, 104.635
Angle α, β, γ (deg.)90.000, 110.980, 90.000
Int Tables number5
Space group name H-MC121

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Components

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Protein , 1 types, 14 molecules ABCDEFGHIJKLMN

#1: Protein
Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site / / 3CL-PRO / 3CLp / Main protease / Mpro / Non-structural protein 5 / nsp5 / SARS coronavirus main ...3CL-PRO / 3CLp / Main protease / Mpro / Non-structural protein 5 / nsp5 / SARS coronavirus main proteinase / nsp9


Mass: 33843.609 Da / Num. of mol.: 14
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

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Non-polymers , 5 types, 304 molecules

#2: Chemical
ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Na
#3: Chemical...
ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400 / Polyethylene glycol


Mass: 238.278 Da / Num. of mol.: 22 / Source method: obtained synthetically / Formula: C10H22O6 / Comment: precipitant*YM
#4: Chemical...
ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol


Mass: 106.120 Da / Num. of mol.: 33 / Source method: obtained synthetically / Formula: C4H10O3
#5: Chemical...
ChemComp-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 27 / Source method: obtained synthetically / Formula: PO4
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 210 / Source method: isolated from a natural source / Formula: H2O

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Details

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: 3.09 Å3/Da / Density % sol: 60.15 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.1M Na/K phosphate (pH 6.2), 50% PEG200

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.033 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 22, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 2.67→67.1 Å / Num. obs: 140056 / % possible obs: 99.4 % / Redundancy: 6.8 % / Biso Wilson estimate: 59.6 Å2 / CC1/2: 0.994 / Rmerge(I) obs: 0.179 / Net I/σ(I): 7.3
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Net I/σ(I) obs% possible all
2.67-2.856.92.4364757769400.4620.899.8
15.34-49.676.50.0655848640.99520.796.8

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Processing

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

7joy


Resolution: 2.67→67.1 Å / SU ML: 0.26 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 28.64 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2392 1997 1.65 %
Rwork0.2046 118782 -
obs0.2052 120779 74.71 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 182.34 Å2 / Biso mean: 68.283 Å2 / Biso min: 33.88 Å2
Refinement stepCycle: final / Resolution: 2.67→67.1 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms32826 0 613 210 33649
Biso mean--72.29 55.11 -
Num. residues----4276
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 14

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.67-2.740.33260.37881663168915
2.74-2.820.4469480.32542512256022
2.82-2.90.3626550.28573848390334
2.9-2.990.316890.27725288537747
2.99-3.10.27511120.28386634674658
3.1-3.220.29251420.28438744888677
3.22-3.370.34311860.282107081089494
3.37-3.550.29081920.24071130711499100
3.55-3.770.24871930.20371136711560100
3.77-4.060.21871880.1891134311531100
4.06-4.470.21751900.17351135011540100
4.47-5.110.19411940.161112971149199
5.11-6.440.23791880.2038112601144899
6.44-67.10.20091940.18151146111655100
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)
11.93872.14770.33223.80211.51251.29380.016-0.12020.6017-0.3914-0.20350.6556-0.2551-0.23740.20480.250.046-0.09360.2921-0.00870.379312.2672160.228930.4617
27.5517-0.49943.05324.67740.63063.3094-0.2787-0.21840.78370.01750.1169-0.292-0.5129-0.02550.13170.42350.02660.01560.2837-0.03450.680822.5356176.037534.7886
33.31380.2680.29713.13480.90982.69970.0516-0.14540.21480.062-0.04870.1962-0.051-0.0623-0.02760.15640.0271-0.02880.2112-0.05470.242717.9775157.375734.451
44.9162-2.15251.09565.97381.66793.65130.0317-0.2494-0.26760.97090.09-0.37390.66950.0651-0.13480.74340.0328-0.1260.3170.01690.527625.4121126.834737.0991
52.88832.35491.39435.63580.1861.1560.72860.26930.34070.7137-0.4386-0.23530.22290.3897-0.20240.5680.0874-0.04260.376-0.02670.241118.8275131.029629.1001
65.98492.5510.35952.48590.32641.53880.0913-0.33590.020.1206-0.1910.59870.2093-0.42470.11440.27270.0015-0.01230.3803-0.00790.425-8.0275138.535317.6737
73.62030.8046-0.03057.05731.3442.5277-0.0103-0.18230.25310.6564-0.21760.72670.0875-0.73790.17510.29470.0306-0.1260.5396-0.14190.531-13.8244146.394716.3398
84.24920.963-0.09650.2503-0.31553.4712-0.24660.18010.067-0.0401-0.00330.00710.1486-0.20.2170.2352-0.0163-0.01790.15210.00790.28254.5772137.981112.8693
93.11930.91110.22472.65910.17423.391-0.09610.0409-0.1529-0.01230.1287-0.33150.15630.0094-0.02280.28130.0042-0.02210.25370.0360.362129.608142.6685.9591
101.7296-0.60270.37432.83540.18832.33080.05280.24640.585-0.1449-0.0553-0.2643-0.39110.0373-0.00610.3291-0.01680.02310.36660.21380.5138100.582158.596315.1428
116.0224-1.70191.17313.4159-0.82881.38460.17190.2349-0.494-0.52490.17380.2970.303-0.2362-0.33770.5541-0.08630.02390.38220.04820.394296.6864126.30436.6616
127.9979-1.43612.83880.6447-0.32391.1395-0.16510.62050.37520.16220.0148-0.2049-0.04880.19350.15690.3055-0.0577-0.01070.26670.04830.3814116.671139.549531.7976
134.61660.39060.17114.6753-1.22773.80040.10640.1254-0.3710.01-0.271-0.91630.24140.72330.15830.3469-0.0347-0.13010.43940.05320.5304127.695133.682937.8549
142.96140.22221.18462.1835-0.3072.8290.11640.095-0.06120.02210.03930.04550.1947-0.1445-0.13830.2125-0.0227-0.05150.1790.02690.324108.2712132.765734.9431
155.2651-2.48490.19148.0902-0.38553.6696-0.0797-0.0572-0.04830.1892-0.01450.4620.13-0.36420.04430.26510.00080.0340.45940.08350.399881.7088135.665937.0403
163.5088-0.75761.2513.09920.45482.8277-0.0455-0.1461-0.2572-0.04380.27420.22720.2513-0.1837-0.21190.3122-0.00240.00420.4250.09180.387683.6574137.858531.3595
173.0296-0.35860.55821.95530.14881.6401-0.3185-0.19550.81620.3375-0.0403-0.8591-0.65040.6090.29260.6829-0.1985-0.31220.58850.08220.726677.1623178.323232.0621
181.2283-0.66930.19971.2179-0.60172.2698-0.1267-0.08580.19850.2142-0.0396-0.0229-0.51390.2610.16950.4495-0.0607-0.16660.4440.02460.438166.0199166.060233.4964
194.1444-0.12960.94094.8579-0.1972.1331-0.3176-0.34650.76080.08470.1785-0.3546-0.43170.13310.15060.4246-0.0423-0.18490.4580.06090.451569.7824168.355734.0456
203.03331.9338-2.12963.2841-1.12412.90320.0064-1.2497-0.21340.0822-0.4668-0.4767-0.10270.19710.49410.44760.0564-0.17430.60390.10680.434375.8856158.148740.144
213.6769-0.1955-0.55213.2856-0.48833.95180.02540.0744-0.00480.0711-0.19190.23550.13820.23270.18240.29080.06120.02270.45430.01950.342949.2163147.526540.6204
223.8191-3.42180.75313.515-0.98152.03550.11890.41470.8495-0.4515-0.3462-0.34010.22660.59410.23510.33790.08510.04180.4349-0.03650.40847.4516155.286529.8592
234.5009-1.73331.54790.913-0.67661.8778-0.3101-0.19450.1152-0.00140.1750.1957-0.5802-0.0990.1570.4697-0.0176-0.1690.2653-0.01180.420149.3807176.137616.5722
245.09420.9591.91154.661-1.17093.1983-0.3167-0.24140.90390.18980.02670.8412-0.6955-0.47540.29830.56640.124-0.1150.3463-0.02050.446738.0958182.780510.8771
254.18640.62310.51992.6243-0.18024.3445-0.0693-0.26170.1935-0.02670.038-0.1338-0.24820.17130.05360.28890.0082-0.11890.2672-0.00810.290952.1815167.549314.1436
263.67350.16710.8031.5549-0.38471.8407-0.06350.1919-0.2384-0.15380.01120.06610.0750.21370.0570.3742-0.0269-0.0310.32110.00630.213353.108156.390911.0733
274.92912.23140.69834.05942.02295.45280.19620.9225-0.414-0.5878-0.1126-0.22030.47450.0967-0.03430.53880.1740.08720.5252-0.03220.449764.5091144.65855.3376
287.47752.24551.50572.43742.5022.5774-0.1310.07170.05230.0725-0.061-0.12960.25760.07750.23830.40450.06640.0040.46580.12910.33767.9029152.228517.4698
293.1746-0.6201-0.5663.71070.98922.00770.0962-0.26410.11870.4464-0.15850.4721-0.3201-0.33810.08080.5140.0490.09920.3479-0.03790.3339-9.7578110.977134.025
306.08711.80140.52819.00961.70223.21370.0861-0.3484-0.23520.63770.0733-0.97190.53290.7014-0.15970.82140.2012-0.13780.51140.01830.641117.624391.983442.7294
310.84532.63451.05679.11163.02643.0113-0.49220.5391-0.26930.9570.9506-0.7948-0.18860.447-0.3890.61450.09870.01050.4963-0.01740.75911.651389.317432.1935
320.65020.74830.80844.94142.22881.32510.2487-0.20480.02640.5454-0.43480.50750.2665-0.37150.1560.2906-0.01230.13330.29480.02530.355-8.622486.829816.8435
336.884-0.5428-0.69243.77342.18733.27360.3239-0.2114-0.89950.28420.06320.27530.6037-0.3909-0.37270.5723-0.1038-0.06270.30950.09150.6774-8.347468.287210.8443
343.1912-4.0430.1996.95762.1983.48080.3795-0.2024-0.8480.4465-0.30390.51510.0878-0.661-0.03540.3533-0.04330.03870.3199-0.04250.6807-17.180581.688110.7367
352.82840.0904-0.11052.48431.43481.6739-0.06760.091-0.2488-0.07550.0625-0.1352-0.09880.2252-0.00610.2532-0.00340.08040.16010.00390.37981.960587.920312.8969
365.7561.5876-0.593.51050.70783.4611-0.14330.95940.1485-0.84640.7098-0.9072-0.86840.5087-0.52610.7555-0.25270.11880.5141-0.09720.645319.336109.05619.7621
371.232-2.471-0.96577.49561.51931.07230.1098-0.36150.1967-0.31720.1795-0.4909-0.10430.3908-0.18860.513-0.09560.06720.377-0.0460.43412.0793109.287218.8267
384.40553.8123-1.98645.1885-2.37171.8769-0.2916-0.1646-0.7618-0.1745-0.0351-0.57030.3513-0.16960.31690.26060.02330.01410.34350.00160.331672.594443.315229.7474
398.10882.3639-3.99915.07440.57577.4585-0.28960.0447-0.0982-0.12940.08170.21970.4601-1.27570.18580.4476-0.07070.00180.63040.0570.39955.803834.683334.4692
404.55711.0258-0.1412.0604-2.1752.8995-0.2707-0.4733-0.4269-0.05380.0505-0.14180.5246-0.26890.21890.39610.05580.14080.40190.05690.338372.551739.794534.5272
413.01921.83370.22734.0393-0.15772.58760.1087-0.46170.35930.208-0.26370.4612-0.2291-0.3050.13120.27520.05940.03890.4304-0.07620.402367.42253.36235.0388
423.2255-0.4178-0.02767.7902-1.5014.4972-0.0085-0.21771.05290.36720.065-0.9167-0.77140.2538-0.13480.5837-0.02690.06220.4203-0.05760.587980.280476.751441.9107
438.97931.0285-1.42393.31180.53581.43570.5570.01010.3797-0.4388-0.1669-0.0459-0.3634-0.5521-0.34530.53890.04910.06850.45120.02220.318384.833872.487730.7927
444.2072-0.0738-2.04681.61070.32491.3877-0.229-0.373-0.45430.14160.1319-0.26410.11070.19870.08920.30390.044-0.04180.26240.05650.26991.634350.846717.1841
456.93411.6069-1.88943.4134-4.35546.4387-0.12380.15740.10640.3019-0.1528-0.9367-0.35410.70090.21860.34090.0022-0.0040.3663-0.05790.428110.045255.001611.2647
466.80193.6297-2.82316.8656-1.03394.7028-0.1613-0.1334-0.4858-0.1411-0.0539-0.63720.61710.50980.19230.35430.03380.00140.2703-0.03310.281599.176143.510111.4724
474.06640.1309-0.42473.71110.03433.2332-0.04440.16550.1465-0.24520.10310.0716-0.3433-0.1683-0.05530.2120.001-0.02840.16870.03630.226988.703660.962212.8076
483.5715-2.39062.46134.9818-2.38525.12490.2072-0.23150.7291-0.14080.33861.2497-0.4961-1.3893-0.51820.38950.1118-0.05960.58780.08050.781461.546272.31513.6512
495.75261.19531.4415.7653-1.69614.6859-0.00211.11970.7578-0.2680.19880.8222-0.4811-0.4088-0.1630.51420.1339-0.11030.65430.15360.765166.021673.97625.4752
507.1894-0.1648-0.10590.2173-0.62712.89960.11460.25680.07070.11050.0971-0.4244-0.55260.1149-0.14490.47130.0978-0.00650.4977-0.07170.465266.28865.25417.2736
513.727-0.7258-0.9473.2213-0.4421.6128-0.3387-0.3443-0.66450.49130.40010.84510.2747-0.1515-0.05760.62010.11980.12840.37890.08070.747314.258152.758129.9887
526.0570.1319-1.40878.52814.25673.34190.2614-0.016-0.01210.7399-0.59930.95190.2718-0.49290.41850.753-0.00220.21110.85960.05091.1358-3.813558.405834.2855
533.3336-1.0850.23375.1473-0.08962.1528-0.452-0.4534-0.76560.64260.22780.60250.402-0.42480.22970.79370.04290.25920.66370.12170.713310.112549.07436.9526
545.2564-0.06730.25123.06540.53562.4987-0.3608-0.84030.18390.66850.5515-0.17050.25810.3186-0.19160.62540.2310.00620.4917-0.01670.591517.846162.905133.6013
557.66340.6683-2.35317.52772.99642.1035-0.13790.27350.3952-1.38840.3111-0.8689-0.74930.0443-0.40.88210.2441-0.38590.9092-0.27081.161346.092772.003731.3133
562.02251.62-1.31766.61330.11442.0148-0.7804-1.82120.84541.83980.7968-1.5198-0.67561.4692-0.0041.17010.2308-0.38941.4753-0.58771.342938.419679.388143.2353
570.122-0.7345-0.56892.0193-1.16666.18690.4744-0.76950.51811.6838-0.0899-2.4953-0.63431.5049-0.72231.02870.0995-0.33331.9052-0.92781.418447.061968.766439.8902
582.11270.2088-1.16220.0518-0.12160.4486-0.2705-0.73450.13060.16790.28520.1149-0.32890.13460.00850.61320.2553-0.19460.8743-0.0960.679942.46164.717131.3954
592.62180.2983-0.38712.3753-0.04761.183-0.5664-0.2994-0.83521.18630.28140.31920.77330.41130.16130.57780.1840.00660.42740.09540.328834.078742.887219.2929
605.24830.6284-0.74783.01440.58273.4086-0.1769-0.4489-0.83810.69390.2839-0.3790.80440.5406-0.04820.69190.25350.03130.50510.03440.631345.337831.983615.1762
613.3763-1.0779-0.90474.2010.94323.155-0.2433-0.08710.2350.30960.20030.15460.40580.14320.0330.29390.0869-0.01210.3045-0.02280.412434.895149.0114.7636
623.3296-4.00161.83214.8317-2.12431.39470.39460.54331.11250.0358-0.7119-2.23010.03230.54270.3360.38780.10120.03320.588-0.00830.929947.83254.53628.4916
631.8862-0.2224-0.64612.463-1.21136.28030.30450.18250.5834-0.0857-0.1507-0.4059-0.72250.4537-0.16450.323-0.03620.02680.31860.03110.733331.350576.38024.2866
647.1005-0.2706-0.64571.87130.71945.72060.24710.03490.2159-0.4997-0.1326-0.369-0.61610.2415-0.07480.27290.1175-0.04180.24540.03960.825327.237274.70112.0041
653.5739-1.9156-2.13822.71590.23282.31390.1842-0.05510.15320.7847-0.0243-0.7117-0.00040.374-0.15230.35370.0263-0.12050.2979-0.02650.588624.14672.749415.4803
663.3050.1299-0.34211.6589-0.8941.6505-0.11250.120.1002-0.4212-0.119-1.2747-0.36420.56310.2030.5366-0.11150.17380.5007-0.09821.0914129.1632106.405914.9697
673.04-0.58670.69853.7588-1.78362.3576-0.05560.30.228-0.5428-0.0052-0.8371-0.00110.09170.05790.5487-0.10050.13220.2484-0.07490.7128115.787105.662312.7058
682.7301-0.46241.01012.69121.47594.9852-0.06980.3160.38-1.13850.12590.8306-0.4515-0.2028-0.03140.7599-0.1326-0.19070.40230.03240.630393.607392.56734.1404
690.5857-1.60120.76136.012-1.28241.6857-0.0664-0.14230.1963-0.48070.38420.6547-0.1213-0.2028-0.30080.5298-0.06150.04030.414-0.10030.528597.48787.38118.7433
702.0862-0.68470.21331.2985-0.79061.8082-0.065-0.248-0.5912-0.1318-0.005-0.71810.33050.25140.04870.41710.0734-0.02390.3598-0.0851.112121.278675.037231.5219
712.3496-2.2935-1.28052.73431.42183.5716-0.0582-0.2393-0.51750.32790.149-0.58230.3649-0.11180.00330.39850.0820.06250.1268-0.12890.7639111.941385.395829.7956
721.7796-0.3614-0.37436.30550.14220.8683-0.0355-0.2134-0.2930.40760.13510.5096-0.24020.0862-0.08670.41490.00610.03380.30570.03370.5328103.452389.906436.1638
733.67513.1650.07329.6557-0.66120.96730.1502-0.0308-0.00210.9255-0.0990.99270.2051-0.2681-0.02750.53620.0530.04920.3277-0.07140.506298.9335103.701838.209
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 43 )A1 - 43
2X-RAY DIFFRACTION2chain 'A' and (resid 44 through 70 )A44 - 70
3X-RAY DIFFRACTION3chain 'A' and (resid 71 through 200 )A71 - 200
4X-RAY DIFFRACTION4chain 'A' and (resid 201 through 273 )A201 - 273
5X-RAY DIFFRACTION5chain 'A' and (resid 274 through 306 )A274 - 306
6X-RAY DIFFRACTION6chain 'B' and (resid 1 through 69 )B1 - 69
7X-RAY DIFFRACTION7chain 'B' and (resid 70 through 100 )B70 - 100
8X-RAY DIFFRACTION8chain 'B' and (resid 101 through 200 )B101 - 200
9X-RAY DIFFRACTION9chain 'B' and (resid 201 through 306 )B201 - 306
10X-RAY DIFFRACTION10chain 'C' and (resid 1 through 200 )C1 - 200
11X-RAY DIFFRACTION11chain 'C' and (resid 201 through 306 )C201 - 306
12X-RAY DIFFRACTION12chain 'D' and (resid 1 through 43 )D1 - 43
13X-RAY DIFFRACTION13chain 'D' and (resid 44 through 100 )D44 - 100
14X-RAY DIFFRACTION14chain 'D' and (resid 101 through 200 )D101 - 200
15X-RAY DIFFRACTION15chain 'D' and (resid 201 through 257 )D201 - 257
16X-RAY DIFFRACTION16chain 'D' and (resid 258 through 306 )D258 - 306
17X-RAY DIFFRACTION17chain 'E' and (resid 1 through 100 )E1 - 100
18X-RAY DIFFRACTION18chain 'E' and (resid 101 through 139 )E101 - 139
19X-RAY DIFFRACTION19chain 'E' and (resid 140 through 180 )E140 - 180
20X-RAY DIFFRACTION20chain 'E' and (resid 181 through 200 )E181 - 200
21X-RAY DIFFRACTION21chain 'E' and (resid 201 through 274 )E201 - 274
22X-RAY DIFFRACTION22chain 'E' and (resid 275 through 306 )E275 - 306
23X-RAY DIFFRACTION23chain 'F' and (resid 1 through 43 )F1 - 43
24X-RAY DIFFRACTION24chain 'F' and (resid 44 through 99 )F44 - 99
25X-RAY DIFFRACTION25chain 'F' and (resid 100 through 155 )F100 - 155
26X-RAY DIFFRACTION26chain 'F' and (resid 156 through 226 )F156 - 226
27X-RAY DIFFRACTION27chain 'F' and (resid 227 through 274 )F227 - 274
28X-RAY DIFFRACTION28chain 'F' and (resid 275 through 306 )F275 - 306
29X-RAY DIFFRACTION29chain 'G' and (resid 1 through 200 )G1 - 200
30X-RAY DIFFRACTION30chain 'G' and (resid 201 through 272 )G201 - 272
31X-RAY DIFFRACTION31chain 'G' and (resid 273 through 306 )G273 - 306
32X-RAY DIFFRACTION32chain 'H' and (resid 1 through 43 )H1 - 43
33X-RAY DIFFRACTION33chain 'H' and (resid 44 through 70 )H44 - 70
34X-RAY DIFFRACTION34chain 'H' and (resid 71 through 100 )H71 - 100
35X-RAY DIFFRACTION35chain 'H' and (resid 101 through 200 )H101 - 200
36X-RAY DIFFRACTION36chain 'H' and (resid 201 through 273 )H201 - 273
37X-RAY DIFFRACTION37chain 'H' and (resid 274 through 306 )H274 - 306
38X-RAY DIFFRACTION38chain 'I' and (resid 1 through 43 )I1 - 43
39X-RAY DIFFRACTION39chain 'I' and (resid 44 through 70 )I44 - 70
40X-RAY DIFFRACTION40chain 'I' and (resid 71 through 120 )I71 - 120
41X-RAY DIFFRACTION41chain 'I' and (resid 121 through 200 )I121 - 200
42X-RAY DIFFRACTION42chain 'I' and (resid 201 through 273 )I201 - 273
43X-RAY DIFFRACTION43chain 'I' and (resid 274 through 306 )I274 - 306
44X-RAY DIFFRACTION44chain 'J' and (resid 1 through 42 )J1 - 42
45X-RAY DIFFRACTION45chain 'J' and (resid 43 through 70 )J43 - 70
46X-RAY DIFFRACTION46chain 'J' and (resid 71 through 100 )J71 - 100
47X-RAY DIFFRACTION47chain 'J' and (resid 101 through 200 )J101 - 200
48X-RAY DIFFRACTION48chain 'J' and (resid 201 through 226 )J201 - 226
49X-RAY DIFFRACTION49chain 'J' and (resid 227 through 273 )J227 - 273
50X-RAY DIFFRACTION50chain 'J' and (resid 274 through 306 )J274 - 306
51X-RAY DIFFRACTION51chain 'K' and (resid 1 through 43 )K1 - 43
52X-RAY DIFFRACTION52chain 'K' and (resid 44 through 70 )K44 - 70
53X-RAY DIFFRACTION53chain 'K' and (resid 71 through 110 )K71 - 110
54X-RAY DIFFRACTION54chain 'K' and (resid 111 through 200 )K111 - 200
55X-RAY DIFFRACTION55chain 'K' and (resid 201 through 224 )K201 - 224
56X-RAY DIFFRACTION56chain 'K' and (resid 225 through 243 )K225 - 243
57X-RAY DIFFRACTION57chain 'K' and (resid 244 through 268 )K244 - 268
58X-RAY DIFFRACTION58chain 'K' and (resid 269 through 306 )K269 - 306
59X-RAY DIFFRACTION59chain 'L' and (resid 1 through 43 )L1 - 43
60X-RAY DIFFRACTION60chain 'L' and (resid 44 through 91 )L44 - 91
61X-RAY DIFFRACTION61chain 'L' and (resid 92 through 180 )L92 - 180
62X-RAY DIFFRACTION62chain 'L' and (resid 181 through 200 )L181 - 200
63X-RAY DIFFRACTION63chain 'L' and (resid 201 through 243 )L201 - 243
64X-RAY DIFFRACTION64chain 'L' and (resid 244 through 274 )L244 - 274
65X-RAY DIFFRACTION65chain 'L' and (resid 275 through 306 )L275 - 306
66X-RAY DIFFRACTION66chain 'M' and (resid 1 through 120 )M1 - 120
67X-RAY DIFFRACTION67chain 'M' and (resid 121 through 200 )M121 - 200
68X-RAY DIFFRACTION68chain 'M' and (resid 201 through 243 )M201 - 243
69X-RAY DIFFRACTION69chain 'M' and (resid 244 through 306 )M244 - 306
70X-RAY DIFFRACTION70chain 'N' and (resid 1 through 120 )N1 - 120
71X-RAY DIFFRACTION71chain 'N' and (resid 121 through 155 )N121 - 155
72X-RAY DIFFRACTION72chain 'N' and (resid 156 through 226 )N156 - 226
73X-RAY DIFFRACTION73chain 'N' and (resid 227 through 306 )N227 - 306

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