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

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Basic information

Entry
Database: PDB / ID: 8dry
TitleProduct structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp12-nsp13 (C12) cut site sequence
ComponentsFusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) 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 / Replicase polyprotein 1ab
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.49 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 nsp12-nsp13 (C12) cut site
B: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
C: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
D: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
E: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
F: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
G: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
H: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
I: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
J: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
K: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
L: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)406,41914
Polymers406,20712
Non-polymers2122
Water2,864159
1
A: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
B: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)67,8073
Polymers67,7012
Non-polymers1061
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2820 Å2
ΔGint-9 kcal/mol
Surface area25490 Å2
MethodPISA
2
C: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
D: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site


Theoretical massNumber of molelcules
Total (without water)67,7012
Polymers67,7012
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2640 Å2
ΔGint-12 kcal/mol
Surface area26340 Å2
MethodPISA
3
E: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
F: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)67,8073
Polymers67,7012
Non-polymers1061
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2720 Å2
ΔGint-12 kcal/mol
Surface area25740 Å2
MethodPISA
4
G: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
H: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site


Theoretical massNumber of molelcules
Total (without water)67,7012
Polymers67,7012
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2530 Å2
ΔGint-12 kcal/mol
Surface area25470 Å2
MethodPISA
5
I: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
J: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site


Theoretical massNumber of molelcules
Total (without water)67,7012
Polymers67,7012
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2540 Å2
ΔGint-13 kcal/mol
Surface area26820 Å2
MethodPISA
6
K: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
L: Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site


Theoretical massNumber of molelcules
Total (without water)67,7012
Polymers67,7012
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2540 Å2
ΔGint-12 kcal/mol
Surface area25230 Å2
MethodPISA
Unit cell
Length a, b, c (Å)67.329, 107.923, 277.248
Angle α, β, γ (deg.)90.000, 90.730, 90.000
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) 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 / Pol / RdRp / Non-structural protein 12 / nsp12


Mass: 33850.594 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, RNA-directed RNA polymerase
#2: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol


Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H10O3
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 159 / 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: 2.48 Å3/Da / Density % sol: 50.39 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.9M CHES (pH 9.5), 20% PEG 8K

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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 28, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 2.49→65.23 Å / Num. obs: 100601 / % possible obs: 72.6 % / Redundancy: 7 % / CC1/2: 0.997 / Net I/σ(I): 9.1
Reflection shellResolution: 2.49→2.58 Å / Redundancy: 7.1 % / Mean I/σ(I) obs: 1.5 / Num. unique obs: 5918 / CC1/2: 0.628 / % possible all: 62

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Processing

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

7joy


Resolution: 2.49→65.23 Å / SU ML: 0.34 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 33.87 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2641 2006 1.99 %
Rwork0.1942 98559 -
obs0.1956 100565 72.55 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 184.59 Å2 / Biso mean: 59.4288 Å2 / Biso min: 15.31 Å2
Refinement stepCycle: final / Resolution: 2.49→65.23 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms28114 0 14 159 28287
Biso mean--50.81 43.66 -
Num. residues----3644
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 (%)
2.49-2.550.568460.31362672733
2.55-2.620.387180.34211040105811
2.62-2.70.2934530.33972472252525
2.7-2.790.3393800.31424022410242
2.79-2.890.3791270.30286027615463
2.89-30.35641610.27747775793681
3-3.140.35221770.26498839901691
3.14-3.310.33661940.26189588978299
3.31-3.510.30062000.235497209920100
3.51-3.780.30231980.195696659863100
3.78-4.160.24621990.165897509949100
4.16-4.770.2141960.14297199915100
4.77-60.22811980.16597709968100
6-65.230.21511990.1611990510104100
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)
11.1207-0.7232-0.42022.26210.66283.1274-0.2492-0.39860.21570.7513-0.0612-0.4951-0.61960.46770.10960.5952-0.0559-0.15380.2984-0.02990.165121.49366.177170.793
22.4335-0.8488-0.71922.58460.42534.9093-0.1723-0.05610.02620.2185-0.0223-0.15850.08070.14250.17790.24030.0017-0.08580.15230.03120.124618.53560.615159.115
31.141-0.9965-0.60011.8981-0.05891.27240.1020.27410.0401-0.3317-0.1796-0.1340.04940.51930.03980.14580.0782-0.0760.21370.05490.274723.26949.328140.679
42.4529-1.11861.01394.2078-0.65343.1676-0.05620.09110.0004-0.3367-0.13030.0934-0.0004-0.1630.15090.18130.0779-0.09270.1736-0.02520.253216.49848.9136.449
51.1289-0.01090.22731.8915-0.63791.9588-0.2346-0.1784-0.16660.34030.11180.3985-0.2921-0.33130.08670.14070.04230.02740.3058-0.02550.2136-2.09771.946148.596
65.3894-0.2641-2.65082.7723-1.40835.0512-0.2411-0.0431-0.6919-0.2464-0.03950.170.3777-0.81770.24870.18480.1003-0.02680.4714-0.01410.6601-19.93572.75135.214
72.8254-0.3005-0.18121.6181-0.56832.4972-0.0979-0.103-0.01680.15640.10540.1977-0.263-0.25620.01070.12010.0293-0.00840.1556-0.01090.2194-1.1774.91142.275
81.27620.05071.14650.02330.11661.22820.221-0.1106-0.88580.2502-0.1965-0.77550.14470.59690.1239-0.2382-0.1185-0.33010.31360.14440.582932.04277.123135.973
93.55931.48160.26472.59210.12622.26990.0938-0.0031-0.21740.0056-0.2444-0.122-0.19160.16640.12340.1721-0.0953-0.11730.25270.05760.353426.58179.083134.094
102.85080.37050.12631.57870.68872.9746-0.08080.2108-0.11580.2192-0.1241-0.09370.25290.52810.2220.39240.0170.01320.23080.05840.155410.241.901103.482
115.65370.95880.0023.1866-0.09892.0082-0.1550.5347-1.2174-0.13390.09940.13721.00880.10820.03670.80050.10720.13440.5923-0.12530.561513.13623.58797.488
124.8153-0.216-0.12652.3597-0.15541.9301-0.0858-0.0726-0.32960.2296-0.05780.15050.43530.16720.1320.43930.05120.00340.19580.0110.18337.02739.699106.935
133.31531.3972-0.01081.7088-1.31241.5324-0.1891-0.12890.24860.4737-0.24211.430.3555-0.52240.24850.5225-0.22940.16560.4861-0.11890.7502-15.80543.96117.1
144.5820.9786-1.19430.79280.52631.3630.1831-1.1510.43450.5713-0.35761.12320.3913-0.1760.06960.5156-0.27140.21640.7363-0.15460.9099-17.86148.743124.592
150.203-0.0374-0.72080.80150.12652.5834-0.2856-0.0980.5432-0.44730.25260.78630.098-0.19420.06060.2667-0.0618-0.08290.4078-0.0390.7324-13.65355.137115.142
163.42750.44810.48942.97140.46761.9753-0.0788-0.08610.5236-0.1046-0.10430.1524-0.49970.05950.13060.4395-0.0717-0.09340.1978-0.0130.21835.80171.442104.335
172.8602-1.03760.00913.1681.78332.2184-0.26090.3706-0.8378-0.2113-0.27761.30780.0346-0.70750.46430.4616-0.0219-0.07530.4504-0.2230.861-18.14755.18888.447
185.05171.1677-1.0762.59690.03721.6869-0.21630.09790.2811-0.0848-0.02150.6161-0.0109-0.25110.18680.2175-0.0621-0.05080.2916-0.12290.394-8.55635.47764.962
192.59640.49820.91392.12570.13432.7781-0.13880.1571-0.2112-0.25910.08020.26050.1523-0.13070.04990.1721-0.06970.03380.1689-0.08080.28450.07732.39267.202
203.7554-1.4379-0.67783.84330.31532.9449-0.1177-0.05670.05850.07990.053-0.41820.15060.24990.05170.2570.09940.08790.2336-0.01190.394128.71728.5874.076
211.70630.0036-0.55631.811-0.13634.94290.0020.7028-0.1951-0.90460.009-0.40160.50250.446-0.02070.7754-0.06230.11930.6178-0.11580.37922.98241.03940.17
220.59510.38570.08622.61121.23325.1222-0.24870.3559-0.0606-0.56410.247-0.11480.14260.2076-0.04860.386-0.09140.02730.3403-0.04790.17521.46646.99447.587
232.34910.8623-1.3741.8154-0.88330.89310.1947-0.43530.36761.0101-0.31060.68960.23070.17040.12250.3971-0.13970.17890.2989-0.10650.349415.56558.39578.546
243.45070.3158-0.54753.80940.72262.62290.1795-0.17540.19280.4089-0.26250.25450.04880.00470.07850.2923-0.08190.02660.171-0.00320.175318.61259.7573.389
250.5751-0.5308-0.52561.7984-0.11320.7701-0.1745-0.4030.30870.3636-0.1844-0.0334-0.6558-0.84350.14160.58110.0388-0.07870.773-0.27360.370217.42569.02824.43
261.3496-1.5045-0.48113.54440.53814.4482-0.3108-0.38660.83940.683-0.0634-0.3821-0.6951-0.51380.30110.81110.061-0.14450.8272-0.21310.476824.25169.33937.298
271.2947-0.95170.05541.87450.12853.1331-0.06710.02270.0660.2945-0.23270.08610.1168-0.58340.29450.3446-0.1101-0.06330.5558-0.16940.347820.17562.33517.085
283.8126-0.41420.00116.08930.17598.27530.0305-0.7321-0.01850.1514-0.33650.2149-0.0586-0.71760.35620.43810.0155-0.09810.6038-0.21080.29717.76766.0719.449
292.0706-0.25641.97452.41891.89125.80130.23310.0415-0.13450.1915-0.0718-0.10630.29020.3195-0.16030.3057-0.0162-0.0860.5186-0.08890.313726.09858.42815.324
300.29980.4904-0.2661.78920.27221.510.39630.6759-0.4117-0.5713-0.20660.45180.44660.1996-0.17490.6170.2399-0.21260.811-0.19450.476120.75945.897-4.752
314.1755-0.14370.49735.5509-0.52944.04260.26510.07290.215-0.3453-0.52940.50670.0543-0.25980.30290.51690.0795-0.16170.6725-0.14380.345416.27157.903-1.676
320.9612-0.9320.04651.9452-0.79831.3372-0.2069-0.89250.01790.14870.06520.5034-0.0841-0.49030.09910.19510.089-0.06130.8266-0.28530.5209-0.80374.3568.595
332.1237-0.99470.17552.1003-0.49230.7101-0.194-0.55010.71910.2465-0.01250.3611-0.2316-0.44480.05080.30620.111-0.0930.8466-0.31890.6764-2.22576.7771.445
345.15631.7419-0.3554.33560.07274.4389-0.38160.0924-0.6326-0.2126-0.0174-0.6457-0.47410.70790.37550.388-0.1585-0.1710.7038-0.00970.747429.83580.686-5.056
351.07370.24130.44423.39490.73522.6318-0.3933-0.1854-0.03870.56670.29210.16160.03210.52640.10760.64790.26490.00330.46970.08280.218612.98642.3-34.705
363.1102-1.7722-0.15894.24150.11543.1366-0.4015-0.5684-0.95980.79240.32450.32160.96130.32860.09420.94610.33080.17310.54320.12220.641517.8727.21-37.401
373.3555-2.0645-0.43663.69952.44553.6627-0.4966-0.4346-0.57310.46240.19350.57710.1078-0.17170.30390.69550.21430.12590.46430.07520.39697.23443.843-30.236
383.5899-1.147-1.91153.25351.3114.6057-0.62750.0337-0.50891.0768-0.40181.63370.4138-0.35830.84640.8050.12530.29110.5174-0.01970.8545-0.15741.144-29.238
393.74040.6383-1.18742.88021.41183.162-0.3672-0.7162-0.62550.9513-0.04061.39380.1938-0.70150.36010.84030.05530.33260.79680.06341.2665-17.49951.015-15.215
400.7640.7962-0.6497.34133.20393.0764-0.7584-0.02750.1322-0.24760.45410.90110.34-0.01950.27340.49660.0456-0.01850.65160.07330.8347-13.21756.627-21.16
411.0829-0.24690.54150.4629-0.83963.5838-0.2685-0.1430.3750.0930.04720.075-1.0790.3557-0.05751.3250.2092-0.30690.5732-0.02420.217313.55667.179-34.356
421.0908-1.41571.06321.8367-1.37891.0398-0.335-0.62431.52970.51750.2221-0.0418-1.073-0.1922-0.08951.77480.0586-0.19020.7665-0.02191.202611.11989.085-30.638
436.6271-0.3123-0.06750.01780.07081.3032-1.2212-1.14931.18160.50580.3726-0.1198-1.03950.61240.75991.6124-0.0557-0.35231.0502-0.07780.720623.14778.237-31.996
443.64450.1123-0.71932.7640.41531.1241-0.26640.77380.39040.25340.053-0.1224-1.18540.46010.1531.1284-0.1328-0.14540.63060.0040.264815.8566.227-43.773
450.68340.2252-0.11590.8751-0.73760.633-0.6973-0.22890.46890.15480.22330.4054-0.753-0.3087-0.02121.44650.3785-0.30710.50640.05510.50192.43765.389-35.824
466.82451.39642.04573.9934-3.43744.6229-0.4132-0.4630.36240.0841-0.289-0.0401-0.4507-0.28560.84241.11370.1134-0.18070.6090.07540.44048.43364.416-36.644
472.414-1.05540.12064.65570.60360.1061-0.9913-0.58920.37880.48090.39180.3842-0.3814-0.3394-0.21761.59250.4597-0.22060.5685-0.08880.54745.50572.326-38.685
480.2474-0.69660.05013.3383-0.42150.3256-0.4507-0.31410.39930.40840.050.2984-0.4511-0.0385-0.31691.53410.5391-0.49060.6531-0.08630.9696-2.77478.902-39.629
499.6814-3.6759-1.08523.0369-1.42552.1816-1.0880.1273-1.9576-0.54810.57112.0320.9094-0.46460.35111.1320.1293-0.14840.5891-0.16331.1819-15.92251.785-51.771
501.13270.53180.12533.43240.22741.1215-0.3510.10120.85130.67560.1061.0063-0.6678-0.39410.32481.11420.2844-0.29390.6425-0.07411.4044-16.92266.523-54.288
511.4891-0.23120.68020.0373-0.1060.3102-0.08290.27820.12790.22910.03281.6557-0.7098-0.60.07690.59320.19450.01960.6510.07931.3179-14.00455.227-56.28
522.5314-1.9271-0.38783.42360.23811.3057-0.4704-0.48590.17850.93370.5550.5197-0.2289-0.3554-0.02160.55280.18060.030.46180.05120.6953-7.99651.328-47.407
535.03031.1794-0.34312.0265-0.89792.3872-0.22070.27150.0663-0.2650.22340.48560.0121-0.1908-0.01420.1901-0.0841-0.1590.23920.05040.57990.67833.53-75.421
541.1877-1.19711.85893.13040.59016.0886-0.42070.2870.49120.1686-0.02670.8572-0.1336-0.76050.45220.2852-0.1239-0.00260.81410.04990.8932-16.15731.84-65.085
552.79380.75470.78371.66880.69461.4291-0.43810.43980.469-0.46090.17790.3355-0.3023-0.12470.23240.2778-0.2265-0.18550.53930.08610.9908-11.04430.877-79.044
561.936-0.26371.70350.0465-0.0074.9373-0.19990.5156-0.0847-0.33630.10170.27410.40770.07820.09920.2411-0.1859-0.08870.2713-0.02090.63911.3523.998-76.786
572.88130.20831.18692.1324-0.13283.0818-0.09910.217-0.2615-0.2010.16060.5265-0.0023-0.1587-0.0550.0988-0.0583-0.05450.19850.01870.29719.29834.252-71.447
582.1428-0.4584-0.2321.80531.15823.8649-0.162-0.0775-0.31360.11920.30390.27040.31820.1444-0.13060.1699-0.054-0.08560.27910.01140.46924.54530.595-66.795
591.7475-1.1191-1.09621.08790.67891.6185-0.1038-0.81870.13070.0250.27840.26560.2658-0.2009-0.13680.1253-0.0291-0.0170.44140.07980.4585.39531.675-56.527
602.8193-1.4582-0.93743.30670.90373.5952-0.4852-0.6417-0.28890.33820.1942-0.43710.13080.62910.30050.22030.07810.0240.38340.03780.406633.17427.542-59.027
615.1309-1.2358-0.24562.8208-0.83276.02930.0180.3655-0.0738-0.02980.0981-0.0012-0.06440.2381-0.08590.142-0.02870.06560.2377-0.05470.448931.95328.059-65.171
622.02470.8758-1.05572.3482-1.11383.93780.07640.1286-0.0189-0.4417-0.02840.09661.1026-0.1648-0.02470.4915-0.0514-0.07880.26930.0260.249721.21138.17-92.7
631.69161.00650.13023.24190.41544.9329-0.09310.3801-0.1949-0.81770.1668-0.27120.72460.3762-0.06720.82350.0484-0.01870.36120.06750.253726.20240.329-102.613
643.01832.6868-0.51714.31280.67445.7989-0.073-0.0834-0.0472-0.275-0.0062-0.2210.30760.29660.04630.25620.0774-0.05880.25970.030.195624.92243.06-86.389
650.5430.82091.20332.51890.49764.11680.1467-0.2229-0.18780.211-0.10260.0034-0.11681.0149-0.03050.3041-0.16030.00410.2370.03250.368629.22451.992-78.066
662.14730.58581.16783.5945-0.09190.68080.2831-0.3260.74520.9197-0.25710.1401-0.0418-0.03570.06310.6142-0.15680.09320.3067-0.01360.440625.73963.026-60.619
673.5659-0.51850.57134.37530.05713.20750.1222-0.14440.51390.6146-0.30150.4475-0.0993-0.35610.17340.4827-0.16550.0730.2369-0.00020.431521.18862.571-66.466
684.89560.22960.33433.62760.1293.75530.0978-0.5371-0.50690.95-0.23730.57140.4813-0.69260.1640.5239-0.16180.08340.3029-0.01290.397519.54950.403-66.144
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 1:91 )A1 - 91
2X-RAY DIFFRACTION2( CHAIN A AND RESID 92:180 )A92 - 180
3X-RAY DIFFRACTION3( CHAIN A AND RESID 181:236 )A181 - 236
4X-RAY DIFFRACTION4( CHAIN A AND RESID 237:302 )A237 - 302
5X-RAY DIFFRACTION5( CHAIN B AND RESID 1:42 )B1 - 42
6X-RAY DIFFRACTION6( CHAIN B AND RESID 43:65 )B43 - 65
7X-RAY DIFFRACTION7( CHAIN B AND RESID 66:200 )B66 - 200
8X-RAY DIFFRACTION8( CHAIN B AND RESID 201:226 )B201 - 226
9X-RAY DIFFRACTION9( CHAIN B AND RESID 227:302 )B227 - 302
10X-RAY DIFFRACTION10( CHAIN C AND RESID 1:43 )C1 - 43
11X-RAY DIFFRACTION11( CHAIN C AND RESID 44:70 )C44 - 70
12X-RAY DIFFRACTION12( CHAIN C AND RESID 71:180 )C71 - 180
13X-RAY DIFFRACTION13( CHAIN C AND RESID 181:236 )C181 - 236
14X-RAY DIFFRACTION14( CHAIN C AND RESID 237:273 )C237 - 273
15X-RAY DIFFRACTION15( CHAIN C AND RESID 274:303 )C274 - 303
16X-RAY DIFFRACTION16( CHAIN D AND RESID 1:200 )D1 - 200
17X-RAY DIFFRACTION17( CHAIN D AND RESID 201:303 )D201 - 303
18X-RAY DIFFRACTION18( CHAIN E AND RESID 1:70 )E1 - 70
19X-RAY DIFFRACTION19( CHAIN E AND RESID 71:200 )E71 - 200
20X-RAY DIFFRACTION20( CHAIN E AND RESID 201:303 )E201 - 303
21X-RAY DIFFRACTION21( CHAIN F AND RESID 1:70 )F1 - 70
22X-RAY DIFFRACTION22( CHAIN F AND RESID 71:200 )F71 - 200
23X-RAY DIFFRACTION23( CHAIN F AND RESID 201:226 )F201 - 226
24X-RAY DIFFRACTION24( CHAIN F AND RESID 227:302 )F227 - 302
25X-RAY DIFFRACTION25( CHAIN G AND RESID 1:42 )G1 - 42
26X-RAY DIFFRACTION26( CHAIN G AND RESID 43:99 )G43 - 99
27X-RAY DIFFRACTION27( CHAIN G AND RESID 100:139 )G100 - 139
28X-RAY DIFFRACTION28( CHAIN G AND RESID 140:155 )G140 - 155
29X-RAY DIFFRACTION29( CHAIN G AND RESID 156:213 )G156 - 213
30X-RAY DIFFRACTION30( CHAIN G AND RESID 214:274 )G214 - 274
31X-RAY DIFFRACTION31( CHAIN G AND RESID 275:302 )G275 - 302
32X-RAY DIFFRACTION32( CHAIN H AND RESID 1:43 )H1 - 43
33X-RAY DIFFRACTION33( CHAIN H AND RESID 44:200 )H44 - 200
34X-RAY DIFFRACTION34( CHAIN H AND RESID 201:302 )H201 - 302
35X-RAY DIFFRACTION35( CHAIN I AND RESID 1:43 )I1 - 43
36X-RAY DIFFRACTION36( CHAIN I AND RESID 44:91 )I44 - 91
37X-RAY DIFFRACTION37( CHAIN I AND RESID 92:139 )I92 - 139
38X-RAY DIFFRACTION38( CHAIN I AND RESID 140:214 )I140 - 214
39X-RAY DIFFRACTION39( CHAIN I AND RESID 215:260 )I215 - 260
40X-RAY DIFFRACTION40( CHAIN I AND RESID 261:306 )I261 - 306
41X-RAY DIFFRACTION41( CHAIN J AND RESID 1:43 )J1 - 43
42X-RAY DIFFRACTION42( CHAIN J AND RESID 44:59 )J44 - 59
43X-RAY DIFFRACTION43( CHAIN J AND RESID 60:91 )J60 - 91
44X-RAY DIFFRACTION44( CHAIN J AND RESID 92:110 )J92 - 110
45X-RAY DIFFRACTION45( CHAIN J AND RESID 111:139 )J111 - 139
46X-RAY DIFFRACTION46( CHAIN J AND RESID 140:155 )J140 - 155
47X-RAY DIFFRACTION47( CHAIN J AND RESID 156:180 )J156 - 180
48X-RAY DIFFRACTION48( CHAIN J AND RESID 181:200 )J181 - 200
49X-RAY DIFFRACTION49( CHAIN J AND RESID 201:226 )J201 - 226
50X-RAY DIFFRACTION50( CHAIN J AND RESID 227:245 )J227 - 245
51X-RAY DIFFRACTION51( CHAIN J AND RESID 246:273 )J246 - 273
52X-RAY DIFFRACTION52( CHAIN J AND RESID 274:306 )J274 - 306
53X-RAY DIFFRACTION53( CHAIN K AND RESID 1:48 )K1 - 48
54X-RAY DIFFRACTION54( CHAIN K AND RESID 49:65 )K49 - 65
55X-RAY DIFFRACTION55( CHAIN K AND RESID 66:84 )K66 - 84
56X-RAY DIFFRACTION56( CHAIN K AND RESID 85:110 )K85 - 110
57X-RAY DIFFRACTION57( CHAIN K AND RESID 111:155 )K111 - 155
58X-RAY DIFFRACTION58( CHAIN K AND RESID 156:180 )K156 - 180
59X-RAY DIFFRACTION59( CHAIN K AND RESID 181:200 )K181 - 200
60X-RAY DIFFRACTION60( CHAIN K AND RESID 201:243 )K201 - 243
61X-RAY DIFFRACTION61( CHAIN K AND RESID 244:303 )K244 - 303
62X-RAY DIFFRACTION62( CHAIN L AND RESID 1:43 )L1 - 43
63X-RAY DIFFRACTION63( CHAIN L AND RESID 44:110 )L44 - 110
64X-RAY DIFFRACTION64( CHAIN L AND RESID 111:180 )L111 - 180
65X-RAY DIFFRACTION65( CHAIN L AND RESID 181:214 )L181 - 214
66X-RAY DIFFRACTION66( CHAIN L AND RESID 215:237 )L215 - 237
67X-RAY DIFFRACTION67( CHAIN L AND RESID 238:273 )L238 - 273
68X-RAY DIFFRACTION68( CHAIN L AND RESID 274:302 )L274 - 302

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