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

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Basic information

Entry
Database: PDB / ID: 8dru
TitleProduct structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp7-nsp8 (C7) cut site sequence
ComponentsFusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) 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: 2.31 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 nsp7-nsp8 (C7) cut site
B: Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site
C: Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site
D: Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site
E: Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site
F: Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site
G: Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)239,73231
Polymers237,0107
Non-polymers2,72224
Water3,693205
1
A: Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site
hetero molecules

A: Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,75612
Polymers67,7172
Non-polymers1,03910
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-x,y,-z1
Buried area3560 Å2
ΔGint-15 kcal/mol
Surface area27520 Å2
MethodPISA
2
B: Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site
E: Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,5599
Polymers67,7172
Non-polymers8427
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3980 Å2
ΔGint-29 kcal/mol
Surface area26840 Å2
MethodPISA
3
C: Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site
F: Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,4389
Polymers67,7172
Non-polymers7217
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3660 Å2
ΔGint-19 kcal/mol
Surface area27610 Å2
MethodPISA
4
D: Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site
G: Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,3587
Polymers67,7172
Non-polymers6405
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3920 Å2
ΔGint-25 kcal/mol
Surface area27640 Å2
MethodPISA
Unit cell
Length a, b, c (Å)166.110, 174.890, 96.330
Angle α, β, γ (deg.)90.000, 106.340, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y
Symmetry operation#1: x,y,z
#2: -x,y,-z
#3: x+1/2,y+1/2,z
#4: -x+1/2,y+1/2,-z

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Components

#1: Protein
Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) 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 / nsp7


Mass: 33858.582 Da / Num. of mol.: 7 / Mutation: C145A
Source method: isolated from a genetically manipulated source
Details: Mpro C145A catalytic mutant 1-300 with C-term extension of nsp7/nsp8 cut site sequence
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-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: PO4
#3: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol


Mass: 106.120 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C4H10O3
#4: Chemical ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400 / Polyethylene glycol


Mass: 238.278 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H22O6 / Comment: precipitant*YM
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 205 / 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: 2.79 Å3/Da / Density % sol: 55.9 %
Crystal growTemperature: 293 K / Method: vapor diffusion / pH: 7 / Details: 0.1M HEPES 10% PEG 6K

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: CLSI / Beamline: 08B1-1 / Wavelength: 1.5212 Å
DetectorType: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Mar 14, 2021
RadiationMonochromator: Si(111) double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5212 Å / Relative weight: 1
ReflectionResolution: 2.31→46.22 Å / Num. obs: 80942 / % possible obs: 93.1 % / Redundancy: 3.4 % / CC1/2: 0.998 / Rmerge(I) obs: 0.073 / Rpim(I) all: 0.046 / Net I/σ(I): 11.2
Reflection shellResolution: 2.31→2.535 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.734 / Mean I/σ(I) obs: 1.7 / Num. unique obs: 4047 / CC1/2: 0.566 / Rpim(I) all: 0.471 / % possible all: 62.4

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSdata reduction
Aimlessdata scaling
PHASER2.8.3phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7JOY

7joy


Resolution: 2.31→46.22 Å / SU ML: 0.3331 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 31.9862
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
Details: Anisotropic correction performed using STARANISO Server.
RfactorNum. reflection% reflection
Rfree0.2371 2000 2.47 %
Rwork0.19 78927 -
obs0.1911 80927 70.29 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 63.87 Å2
Refinement stepCycle: LAST / Resolution: 2.31→46.22 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16471 0 168 205 16844
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.009417003
X-RAY DIFFRACTIONf_angle_d1.235523089
X-RAY DIFFRACTIONf_chiral_restr0.0692606
X-RAY DIFFRACTIONf_plane_restr0.00763002
X-RAY DIFFRACTIONf_dihedral_angle_d18.1896077
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.31-2.370.3736110.3403461X-RAY DIFFRACTION5.74
2.37-2.430.4279220.3234873X-RAY DIFFRACTION10.96
2.43-2.50.398410.28391593X-RAY DIFFRACTION20.02
2.5-2.580.3485740.29832937X-RAY DIFFRACTION36.76
2.58-2.680.28791130.30314440X-RAY DIFFRACTION55.25
2.68-2.780.32481430.28935646X-RAY DIFFRACTION70.96
2.78-2.910.3261790.28197053X-RAY DIFFRACTION87.86
2.91-3.060.32652000.26167916X-RAY DIFFRACTION99.1
3.06-3.260.26172030.23437987X-RAY DIFFRACTION99.57
3.26-3.510.29232020.20677964X-RAY DIFFRACTION99.39
3.51-3.860.23262020.17837960X-RAY DIFFRACTION99.17
3.86-4.420.20342020.14657987X-RAY DIFFRACTION99.44
4.42-5.570.18242030.14518019X-RAY DIFFRACTION99.6
5.57-46.220.19612050.16088091X-RAY DIFFRACTION99.47
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)
15.51086742981-1.69870349113-0.1223633951262.23980560652-0.3457647071140.7356423208270.0952767196201-0.171441376706-0.1139352458260.104740717538-0.04673443507840.0166202169629-0.0960973337237-0.047511802526-0.03665151755370.288687517081-0.02255046038160.00951377424420.171647380631-0.002758623203940.19312301362212.283803682219.5996776651.61820356307
24.76650913485-1.68775459234-1.00648907873.104131548070.3473454400941.985171250340.172845197421-0.2039849267140.025087642410.0371387850818-0.0827066564428-0.05689773001810.09775461170220.120153963926-0.09218564957810.170727607292-0.066049720392-0.01581896181770.1612592991880.001501006804320.15266640727617.909212637820.35911723380.968779290324
34.67097890795-0.996814594790.03522427443941.78085958549-0.1920753808521.448706232840.4226728114150.3134702722231.26509429558-0.228467249957-0.287307358634-0.193243393067-0.3234473403250.02722784476690.03635825188590.3267697140240.02302785878050.162907127270.2341683996860.07706847078730.52700720927815.403209814634.5530826548-5.02758670403
43.221628650430.275485584448-1.472459022853.76117388181-1.746743925664.114775154860.3582620305841.193575603091.339304602840.0196570438633-0.1588866055410.451491879082-0.3147166450750.00427404198711-0.275670875910.7881930110190.2919059201260.3296143852730.9881802712150.3717850208911.31472878847.4483469797151.0542065934-17.6611085247
55.27746467671.0841727384.009248239334.01689460971-0.6393896245473.755114712030.3276120723041.027635707361.805989631220.19156448252-0.694256232730.770980602427-0.751253082742-0.6294316593230.4175392086310.9020413791720.2377849663360.2598021624780.6522816071860.1899423718421.081473233340.66039856623348.5456943671-13.8221921734
64.717590539550.8320665924532.986241440221.42032713493-0.2070519796692.143745381231.06435565860.546977176377-0.02506784228430.144222173064-0.495785666505-0.01212340529280.9642099366280.45637498508-0.7996184183210.7519982730090.3176613726680.049576633980.6605576164790.09905729049260.51724998809-9.1854041493933.8069644541-16.4565083323
72.067653472570.813742004036-0.4854458832163.28687925114-0.08534409527352.290770960310.173299967615-0.2500744245030.2404079748430.04209955253120.0532604694747-0.187581586838-0.2855318407630.240687095338-0.1697269481240.215772302622-0.03377356661310.0680114437430.25940800028-0.08319580721310.24513530454753.7442949027115.59539285526.7830277713
84.11077162265-0.21683538638-0.8818161279594.35255317257-2.389781171134.380554840420.1060414676430.155388788609-0.610942842943-0.396101437487-0.01819849580410.7249522896390.338830510661-0.5577991599590.04751438121760.318720717322-0.076930983793-0.0968705112090.390739770129-0.05665063276740.44146561623641.176288362989.42955441036.95408187188
91.35191795702-1.045956486860.7182690801863.50619377564-1.050648256071.36752313636-0.149750662661-0.0787573266978-0.185269963521-0.2776822348310.1977696744710.5524402391820.289689258933-0.484574627898-0.1313122814750.311417472868-0.0808901360902-0.04136655712680.380765572059-0.0233227304580.34492718257243.815579129387.173455677514.0681714995
101.49010501154-0.2291504250440.09708945889212.63270515266-0.02259526805472.697535779920.05504441430850.05217463565860.09660772824420.01721576661240.03358792342770.10683267239-0.05516340287550.0690648899397-0.09654566609480.1835680464160.01051784372030.009693353511280.1903688112730.03638170585720.22742445479917.2042889625151.9653923710.435124796078
115.58000514631-0.1213828768740.2723116084043.353086149190.1521858436450.09262991345731.110374387760.512311414264-1.4184185548-1.20875973416-0.5308095047930.2976406524531.642459698550.385869979332-0.2246626099231.065082761560.28396940691-0.2675101384210.529218420346-0.01356450935980.75143151199427.670228065118.422649551-1.67280874162
126.82492059583-2.987297142846.125480159991.12755164479-2.23150626325.185409425750.9270661365610.102018887177-0.739972000806-0.548054009373-0.3113932505130.3119201838991.16310145026-0.286676425527-0.4509874845190.7304380739740.0563246957516-0.04348096038170.4368792379250.03370331748120.52996822601630.2880396481121.9560701244.88245319466
134.181430795750.580362588337-0.7226575251613.26802285637-0.5251850660952.869566997470.10143038744-0.5706712668850.041224391220.4315066050470.0265965653097-0.2929836704020.02956007301670.523224952032-0.1282261368660.273632635796-0.0120333453558-0.071902364490.375487383103-0.02327612476410.23717029442455.855291339157.32112345927.8128645571
144.135885087880.0244170929484-0.4028998404283.933342291170.9792084462353.0427935697-0.0380458984680.7972537037340.155744177634-0.159325890814-0.0707529325390.513763218971-0.0425668795767-0.2032790295690.09304246020130.210867589031-0.0724084923875-0.01005541189730.3635020888280.02096548675410.3388891154841.520897878760.524438179811.7195148437
155.666926610120.237515906748-0.3280651389089.622671003611.767769326834.29387553139-0.2286861564882.63249958061-0.840867795799-1.34746519302-0.1739017766571.2763860107-0.568154735589-0.5650053979930.3072419027160.6101936698530.000938302755732-0.1021088351731.28717822038-0.1369441254260.73546272389832.495050458453.861924344-2.10219730641
162.271296087354.482863877490.6632455940429.12115351177-0.0969905329340.8334101373540.004268340164250.07106232051660.7368480509080.7612953067760.02168093404470.834044825432-0.456585878196-0.411389547686-0.05846626076310.5680013319290.03464306048170.1700739745220.568374365066-0.121700966910.71724256663928.038775933450.508386440510.3460639326
172.87291856882-0.2516795986030.3689555597834.07025587292-0.6909241595051.823114113660.104764569618-0.65704637299-0.8306122541230.913077871633-0.011993896583-0.1096284275750.3049396946120.353540152883-0.1832326495960.4888212398520.091969382527-0.07464218394360.6498473531020.1819502563330.48352715183552.109646494684.018045802746.4399104332
183.268823759090.25769320188-0.5488183422183.12926322132-0.1143777299382.61977888021-0.0687256421691-0.759925891046-0.269379659940.651473414461-0.1733129039930.1670621055510.295751000370.4718180094260.06455850720720.3775986465460.0265488508920.01980524166440.4259497417850.1108696492460.25405257630144.235908976688.852180596144.4317897615
190.962065341078-0.5652309439912.297768529766.314657456531.318153217556.47321920358-0.1096992934760.3002780687320.578810642034-0.478158450898-0.2239796622311.0578450681-0.228522881105-0.468062192690.349840990480.3637198662060.0140193582056-0.01920238611730.4580560893280.06546282210910.9710027913518.456566363101.49639800931.6396125135
201.295899816872.6243149547-1.411550106769.04930691623-1.218513847041.12432218571-0.02054961113460.4939982031810.10343399413-0.3610987730910.1784783056340.71849361046-0.0534571856075-0.287335661691-0.1041537123560.4208726514710.130414275534-0.09544292242580.44964273747-0.019244750490.67345193278124.4249702924106.72042114232.1041903237
213.08731210894-0.8396348554131.171604120391.09402611876-0.7214120903353.29206074689-0.266432360174-0.3900030381320.0560456990590.6289377742780.168806945354-0.183741142334-0.3898047516230.4005758810370.1107104780250.5898239085320.0891035236268-0.04327553752130.3736271049590.06332172519310.24141193724828.6193857031144.06816229427.1097395665
222.25939888014-0.216649643181.226386288213.18344984538-1.106370123993.5719341625-0.282118630489-0.3802029783060.005817281183491.08645769273-0.0715794284414-0.53442080464-0.7192187811960.5497472472720.3112870614081.036650696980.080753468109-0.166602262190.725415516148-0.006104529133260.37214534236936.5559302524144.15867881638.2134036747
233.611975907510.299597172471.179359335333.19292349214-1.141538696664.67605922570.0219346878487-0.267299838352-0.03160700696650.07461164222550.210890377620.380937824066-0.189099571299-0.0903966046757-0.2110154432430.4293859962260.1707875418720.04319850164650.3245974080680.09131750762340.26546853763121.853318908138.03645864825.3976426544
243.49931230505-1.053030983822.913886718551.910614605630.1399684216444.368963230120.301683813047-0.7565539584-0.967597198370.1161769371170.1780148928550.6159602231150.418745539604-0.728123200047-0.4064459567690.4981466571020.05017123547020.05592451670960.4762253424160.215718571960.5217185500714.0509771391129.71830407625.749762958
256.02143304705-0.362289870053-1.766877503320.872011970602-0.9169799963171.73848240532-0.0193698646786-2.24930747714-1.70010360521-0.3306808071290.7948251089931.307919168731.03559832244-1.89720452228-0.8677269504480.969315272382-0.35239473349-0.07352402541111.555099168620.6487129354671.228278654081.46190734337119.46373972327.2363893515
263.73799730462-3.557085028743.004256291934.17007532773-0.4913682254459.495173292120.626802239307-2.59130371243-1.864268323340.4166577004110.3224989920131.561041510991.58501511685-2.64972705414-0.3563457840160.632019227931-0.140291083572-0.05128280383191.396601564130.09731073174591.37039689335-3.96260747381128.65196469721.3552488878
274.73744492734-3.217210970372.2269531293.33474112159-2.998808328883.385717302330.1666414249370.419404487097-0.559508047062-0.185641138986-0.251056872118-0.09197935234490.522641170390.3186062769920.107161109570.4796281885320.05777725194840.001684907702350.404403478996-0.04947409425450.6020965376644.31998372893133.32945258211.2853087922
283.613959525940.0277687690819-0.01038413337383.150762081781.386897933122.95242865289-0.121591496484-0.27956087464-0.4695365447780.568114433411-0.2229963930840.4861575842430.80099793861-0.2995087637270.1348979482680.560247608978-0.1280190232670.1400896019410.2841310345330.04450575610750.40283414273430.147781147735.786574538631.8328609932
291.124445372361.405550343391.507059760444.089712941573.643841200413.21095255584-0.0368510058916-0.011627318001-0.132326291145-0.130833952992-0.6542971635931.01982922781-0.00539526284397-0.5004562804710.8008041952970.340414357254-0.04699348016560.06847328771240.505754046611-0.2047283170820.67251444090818.892756561652.463239407328.6643804562
302.400562849272.385346210750.5248523601478.72086284469-0.6732264375557.071798560820.5531380992350.05738751710820.9092357316760.377884370853-1.00280989941.52523720465-0.289486343477-0.0809329580196-0.08814589393420.6552156919520.0706637632618-0.001255289873980.6777609449960.04397938033491.0354156599214.114927253768.665629967531.5841832488
313.568429872733.78605519595-0.003755249364128.670230797150.6280651404160.2152351565090.7317941866530.8921236833160.1878925827-0.553230822676-0.4934176161150.5813290235890.117905675418-0.196917392814-0.3000943683350.6637346574410.1588514343220.01823314080520.648250169629-0.06740396038560.42721022235525.500203468668.946283478230.0210119162
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 1 through 43 )AA1 - 431 - 43
22chain 'A' and (resid 44 through 155 )AA44 - 15544 - 155
33chain 'A' and (resid 156 through 214 )AA156 - 214156 - 214
44chain 'A' and (resid 215 through 249 )AA215 - 249215 - 249
55chain 'A' and (resid 250 through 292 )AA250 - 292250 - 292
66chain 'A' and (resid 293 through 306 )AA293 - 306293 - 306
77chain 'B' and (resid 1 through 200 )BB1 - 2001 - 200
88chain 'B' and (resid 201 through 243 )BB201 - 243201 - 243
99chain 'B' and (resid 244 through 306 )BB244 - 306244 - 306
1010chain 'C' and (resid 1 through 200 )CC1 - 2001 - 200
1111chain 'C' and (resid 201 through 243 )CC201 - 243201 - 243
1212chain 'C' and (resid 244 through 306 )CC244 - 306244 - 306
1313chain 'D' and (resid 1 through 139 )DD1 - 1391 - 139
1414chain 'D' and (resid 140 through 243 )DD140 - 243140 - 243
1515chain 'D' and (resid 244 through 273 )DD244 - 273244 - 273
1616chain 'D' and (resid 274 through 306 )DD274 - 306274 - 306
1717chain 'E' and (resid 1 through 70 )EE1 - 701 - 70
1818chain 'E' and (resid 71 through 200 )EE71 - 20071 - 200
1919chain 'E' and (resid 201 through 243 )EE201 - 243201 - 243
2020chain 'E' and (resid 244 through 306 )EE244 - 306244 - 306
2121chain 'F' and (resid 1 through 43 )FF1 - 431 - 43
2222chain 'F' and (resid 44 through 100 )FF44 - 10044 - 100
2323chain 'F' and (resid 101 through 155 )FF101 - 155101 - 155
2424chain 'F' and (resid 156 through 226 )FF156 - 226156 - 226
2525chain 'F' and (resid 227 through 243 )FF227 - 243227 - 243
2626chain 'F' and (resid 244 through 274 )FF244 - 274244 - 274
2727chain 'F' and (resid 275 through 306 )FF275 - 306275 - 306
2828chain 'G' and (resid 1 through 180 )GG1 - 1801 - 180
2929chain 'G' and (resid 181 through 214 )GG181 - 214181 - 214
3030chain 'G' and (resid 215 through 250 )GG215 - 250215 - 250
3131chain 'G' and (resid 251 through 306 )GG251 - 306251 - 306

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