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- PDB-8p87: Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-... -

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Basic information

Entry
Database: PDB / ID: 8p87
TitleCrystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM X77, from an "old" crystal.
Components3C-like proteinase nsp5
KeywordsVIRAL PROTEIN / SARS-CoV-2 / Mpro / 3CLpro / EXSCALATE4COV / drug discovery / Elettra
Function / homology
Function and homology information


protein guanylyltransferase activity / RNA endonuclease activity producing 3'-phosphomonoesters, hydrolytic mechanism / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / Lyases; Phosphorus-oxygen lyases / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Maturation of replicase proteins / TRAF3-dependent IRF activation pathway / ISG15-specific peptidase activity ...protein guanylyltransferase activity / RNA endonuclease activity producing 3'-phosphomonoesters, hydrolytic mechanism / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / Lyases; Phosphorus-oxygen lyases / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Maturation of replicase proteins / TRAF3-dependent IRF activation pathway / ISG15-specific peptidase activity / Transcription of SARS-CoV-2 sgRNAs / snRNP Assembly / Translation of Replicase and Assembly of the Replication Transcription Complex / Replication of the SARS-CoV-2 genome / Hydrolases; Acting on ester bonds; Exoribonucleases producing 5'-phosphomonoesters / double membrane vesicle viral factory outer membrane / host cell endoplasmic reticulum-Golgi intermediate compartment / SARS coronavirus main proteinase / 5'-3' DNA helicase activity / 3'-5'-RNA exonuclease activity / host cell endosome / symbiont-mediated degradation of host mRNA / mRNA guanylyltransferase / symbiont-mediated suppression of host ISG15-protein conjugation / G-quadruplex RNA binding / symbiont-mediated suppression of host toll-like receptor signaling pathway / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of IRF3 activity / omega peptidase activity / mRNA (guanine-N7)-methyltransferase / methyltransferase cap1 / SARS-CoV-2 modulates host translation machinery / host cell Golgi apparatus / symbiont-mediated suppression of host NF-kappaB cascade / symbiont-mediated perturbation of host ubiquitin-like protein modification / DNA helicase / methyltransferase cap1 activity / ubiquitinyl hydrolase 1 / cysteine-type deubiquitinase activity / mRNA 5'-cap (guanine-N7-)-methyltransferase activity / Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases / single-stranded RNA binding / regulation of autophagy / viral protein processing / lyase activity / host cell perinuclear region of cytoplasm / host cell endoplasmic reticulum membrane / RNA helicase / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / symbiont-mediated suppression of host gene expression / copper ion binding / viral translational frameshifting / symbiont-mediated activation of host autophagy / RNA-directed RNA polymerase / cysteine-type endopeptidase activity / viral RNA genome replication / RNA-directed RNA polymerase activity / DNA-templated transcription / lipid binding / host cell nucleus / SARS-CoV-2 activates/modulates innate and adaptive immune responses / ATP hydrolysis activity / proteolysis / RNA binding / zinc ion binding / ATP binding / membrane
Similarity search - Function
RNA-dependent RNA polymerase, SARS-CoV-like / Nonstructural protein 14, betacoronavirus / NSP15, NendoU domain, coronavirus / Nonstructural protein 15, middle domain, alpha/betacoronavirus / Nonstructural protein 15, N-terminal domain, alpha/beta-coronavirus / NSP14, guanine-N7-methyltransferase domain, coronavirus / Coronavirus (CoV) guanine-N7-methyltransferase (N7-MTase) domain profile. / Coronavirus (CoV) Nsp15 N-terminal oligomerization domain profile. / NSP12 RNA-dependent RNA polymerase, coronavirus / : ...RNA-dependent RNA polymerase, SARS-CoV-like / Nonstructural protein 14, betacoronavirus / NSP15, NendoU domain, coronavirus / Nonstructural protein 15, middle domain, alpha/betacoronavirus / Nonstructural protein 15, N-terminal domain, alpha/beta-coronavirus / NSP14, guanine-N7-methyltransferase domain, coronavirus / Coronavirus (CoV) guanine-N7-methyltransferase (N7-MTase) domain profile. / Coronavirus (CoV) Nsp15 N-terminal oligomerization domain profile. / NSP12 RNA-dependent RNA polymerase, coronavirus / : / Coronavirus Nsp12 RNA-dependent RNA polymerase (RdRp) domain profile. / Coronavirus Nsp12 Interface domain profile. / : / : / Coronavirus Nonstructural protein 13, 1B domain / Coronavirus Non-structural protein 13, zinc-binding domain / Coronavirus Nonstructural protein 13, stalk domain / Nidovirus 2-O-methyltransferase / Nidovirus 2'-O-methyltransferase (2'-O-MTase) domain profile. / Non-structural protein NSP15, N-terminal domain superfamily, coronavirus / Non-structural protein NSP15, middle domain superfamily / Coronavirus replicase NSP15, N-terminal oligomerization / Nonstructural protein 15, middle domain, coronavirus / Nonstructural protein 13, 1B domain, coronavirus / Coronavirus replicase NSP15, middle domain / Coronavirus replicase NSP15, N-terminal oligomerisation / Nidovirus 3'-5' exoribonuclease domain / Nidovirus 3'-5' exoribonuclease (ExoN) domain profile. / Non-structural protein NSP16, coronavirus-like / Non-structural protein 14, coronavirus / RNA polymerase, N-terminal, coronavirus / Coronavirus 2'-O-methyltransferase / Coronavirus proofreading exoribonuclease / Coronavirus RNA-dependent RNA polymerase, N-terminal / Nonstructural protein 13, zinc-binding domain, coronavirus-like / Coronaviridae zinc-binding (CV ZBD) domain profile. / Arterivirus Nsp11 N-terminal/Coronavirus NSP15 middle domain / Arterivirus Nsp11 N-terminal/coronavirus NSP15 middle (AV-Nsp11N/CoV-Nsp15M) domain profile. / Nidoviral uridylate-specific endoribonuclease (NendoU) domain profile. / Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain / Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain profile. / Endoribonuclease EndoU-like / NendoU domain, nidovirus / Coronavirus replicase NSP15, uridylate-specific endoribonuclease / : / Lipocalin signature. / DNA2/NAM7 helicase-like, C-terminal / AAA domain / (+) RNA virus helicase core domain / (+)RNA virus helicase core domain profile. / Non-structural protein NSP3, SUD-N (Mac2) domain, betacoronavirus / Sarbecovirus Nsp3c-N domain profile. / Non-structural protein NSP3, N-terminal, betacoronavirus / Polyprotein cleavage domain PL2pro superfamily, betacoronavirus / Non-structural protein NSP3, SUD-N (Mac2) domain superfamily, betacoronavirus / Betacoronavirus SUD-C domain / Betacoronavirus replicase NSP3, N-terminal / NSP1 globular domain superfamily, betacoronavirus / Non-structural protein 2, SARS-CoV-like / Betacoronavirus single-stranded poly(A) binding domain / 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 / NSP1, C-terminal domain, betacoronavirus / Betacoronavirus replicase NSP1 / Betacoronavirus (BetaCoV) Nsp1 C-terminal domain profile. / : / Betacoronavirus Nsp3e group 2-specific marker (G2M) domain profile. / Betacoronavirus Nsp3c-C domain profile. / Betacoronavirus Nsp3e nucleic acid-binding (NAB) domain profile. / DPUP/SUD, C-terminal, betacoronavirus / Non-structural protein NSP3, nucleic acid-binding domain, betacoronavirus / Non-structural protein NSP3A domain-like superfamily / Non-structural protein NSP3, nucleic acid-binding domain superfamily, betacoronavirus / Non-structural protein 6, betacoronavirus / Betacoronavirus nucleic acid-binding (NAB) / Papain-like viral protease, palm and finger domains, coronavirus / Papain-like protease, N-terminal domain superfamily, coronavirus / Carbamoyl-phosphate synthase subdomain signature 2. / Coronavirus replicase NSP2, N-terminal / : / Coronavirus replicase NSP2, C-terminal / Coronavirus (CoV) Nsp2 middle domain profile. / NSP1, globular domain, alpha/betacoronavirus / Coronavirus (CoV) Nsp1 globular domain profile. / Coronavirus (CoV) Nsp2 N-terminal domain profile. / Coronavirus (CoV) Nsp2 C-terminal domain profile. / Nonstructural protein 2, N-terminal domain, coronavirus / Non-structural protein 2, C-terminal domain, coronavirus / NSP3, second ubiquitin-like (Ubl) domain, coronavirus / Coronavirus Nsp3a Ubl domain profile. / Coronavirus Nsp3d Ubl domain profile. / NSP3, first ubiquitin-like (Ubl) domain, coronavirus / Peptidase family C16 domain profile. / : / : / Coronavirus replicase NSP7 / Coronavirus 3Ecto domain profile. / Coronavirus RNA-dependent RNA polymerase (RdRp) Nsp7 cofactor domain profile.
Similarity search - Domain/homology
ACETATE ION / Chem-X77 / Replicase polyprotein 1ab
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.7 Å
AuthorsCostanzi, E. / Demitri, N. / Storici, P.
Funding supportEuropean Union, 1items
OrganizationGrant numberCountry
European Commission101003551European Union
CitationJournal: J.Chem.Inf.Model. / Year: 2024
Title: Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
Authors: Albani, S. / Costanzi, E. / Hoang, G.L. / Kuzikov, M. / Frings, M. / Ansari, N. / Demitri, N. / Nguyen, T.T. / Rizzi, V. / Schulz, J.B. / Bolm, C. / Zaliani, A. / Carloni, P. / Storici, P. / Rossetti, G.
History
DepositionMay 31, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0May 1, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 3C-like proteinase nsp5
B: 3C-like proteinase nsp5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,44710
Polymers67,6512
Non-polymers7968
Water9,764542
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4070 Å2
ΔGint-35 kcal/mol
Surface area25980 Å2
Unit cell
Length a, b, c (Å)67.848, 101.138, 104.258
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2

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Components

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Protein , 1 types, 2 molecules AB

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


Mass: 33825.547 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Gene: rep, 1a-1b / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: P0DTD1, SARS coronavirus main proteinase

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Non-polymers , 6 types, 550 molecules

#2: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H3O2
#3: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#5: Chemical ChemComp-X77 / N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide


Mass: 459.583 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C27H33N5O2 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 542 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.64 Å3/Da / Density % sol: 53.48 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.1 M Sodium formate, 0.1M Ammonium acetate, 0.1M Sodium citrate tribasic dihydrate, 0.1M Potassium sodium tartrate tetrahydrate, 0.1M Sodium oxamate, 0.1 M Hepes/MOPS pH 7.5, 20% v/v ...Details: 0.1 M Sodium formate, 0.1M Ammonium acetate, 0.1M Sodium citrate tribasic dihydrate, 0.1M Potassium sodium tartrate tetrahydrate, 0.1M Sodium oxamate, 0.1 M Hepes/MOPS pH 7.5, 20% v/v Ethylene glycol, 10 % w/v PEG 8000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ELETTRA / Beamline: 11.2C / Wavelength: 0.9999 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: May 12, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9999 Å / Relative weight: 1
ReflectionResolution: 1.7→101.14 Å / Num. obs: 79582 / % possible obs: 100 % / Redundancy: 9.1 % / Biso Wilson estimate: 24.86 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.083 / Net I/σ(I): 14.8
Reflection shellResolution: 1.7→1.73 Å / Num. unique obs: 4157 / CC1/2: 0.66

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
PHENIX1.19.2_4158refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.7→50.57 Å / SU ML: 0.171 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 19.6241
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1914 4021 5.06 %
Rwork0.1701 75465 -
obs0.1712 79486 99.95 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 35.99 Å2
Refinement stepCycle: LAST / Resolution: 1.7→50.57 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4726 0 53 542 5321
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00914936
X-RAY DIFFRACTIONf_angle_d0.93146718
X-RAY DIFFRACTIONf_chiral_restr0.061755
X-RAY DIFFRACTIONf_plane_restr0.008878
X-RAY DIFFRACTIONf_dihedral_angle_d13.59011781
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.7-1.720.27551170.28792564X-RAY DIFFRACTION100
1.72-1.740.31471140.27242627X-RAY DIFFRACTION99.96
1.74-1.760.25641330.25732561X-RAY DIFFRACTION99.93
1.76-1.790.25451380.25192570X-RAY DIFFRACTION100
1.79-1.810.22541210.23942575X-RAY DIFFRACTION99.96
1.81-1.840.23481490.22962571X-RAY DIFFRACTION99.93
1.84-1.860.23831430.22532566X-RAY DIFFRACTION100
1.86-1.890.2491420.21932568X-RAY DIFFRACTION100
1.89-1.920.24591290.21582579X-RAY DIFFRACTION99.96
1.92-1.960.23461500.20712560X-RAY DIFFRACTION99.93
1.96-1.990.241370.19682628X-RAY DIFFRACTION100
1.99-2.030.20821580.18672538X-RAY DIFFRACTION99.89
2.03-2.070.23281330.18162571X-RAY DIFFRACTION100
2.07-2.120.21781490.1712579X-RAY DIFFRACTION100
2.12-2.170.19321610.16372569X-RAY DIFFRACTION100
2.17-2.220.20061500.16082571X-RAY DIFFRACTION99.96
2.22-2.280.19541310.16332586X-RAY DIFFRACTION100
2.28-2.350.16551310.16622640X-RAY DIFFRACTION99.93
2.35-2.420.2181110.16812610X-RAY DIFFRACTION99.96
2.42-2.510.22151460.17192573X-RAY DIFFRACTION100
2.51-2.610.18571240.17172628X-RAY DIFFRACTION99.96
2.61-2.730.19461340.16512612X-RAY DIFFRACTION99.93
2.73-2.870.1851440.16332590X-RAY DIFFRACTION99.96
2.87-3.050.17961480.16722631X-RAY DIFFRACTION100
3.05-3.290.20031540.17242603X-RAY DIFFRACTION99.96
3.29-3.620.18551300.15482655X-RAY DIFFRACTION99.89
3.62-4.140.15311620.14092640X-RAY DIFFRACTION99.96
4.15-5.220.14861280.12952704X-RAY DIFFRACTION99.96
5.22-50.570.19051540.18742796X-RAY DIFFRACTION99.63
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
12.74036646957-0.130411092443-0.8399305056451.02564292667-0.09878961260152.89167760509-0.0785319671622-0.1338196646160.003803735007990.065616474123-0.00969133704061-0.05969062387390.02740792529660.2891458629020.1044348373040.1754539183720.041358421751-0.003755578862750.177690766541-0.001899623670320.16508396212618.1928656925-7.30539554945-18.340483916
22.862918426810.453501476289-1.791621069570.632518137812-0.7375997423533.8369951821-0.0119305118252-0.2698462217420.1181902860160.126808372217-0.00144301263641-0.105364281551-0.1750134189840.5405714971350.05119234010270.193764351120.05850943869970.0032563001690.3810734650050.01859735748620.27194129668232.8941893879-6.1976027941-24.8114843782
33.63522802805-1.776875603512.360734130821.93178507478-1.712080197415.17800752142-0.106477744336-0.139171515687-0.220018486580.0702004006203-0.05871700874260.06302833972070.3562557442790.2307880055290.07498508671790.2352618416270.04871696874830.0542090833020.1652015018510.01932256012970.22833995726915.6720531917-16.42565428-21.4629500347
43.59942442736-0.196123315814-0.5916236244921.012946493240.4042516952383.56047969481-0.04171868810910.04346898219980.07274876341690.0200535838274-0.0434644216608-0.0605926376221-0.08589987958510.1202379620870.08059836833070.1697623669180.00521846376928-0.00777325134560.1646152556250.004469175790860.21026364260912.0501506645-4.81034872003-24.4847027661
56.215097109720.002030103274010.1319828692150.6159439757530.05513549544010.567669671337-0.0222662121140.4964861675850.432376895358-0.08840410737760.0332727368266-0.0234601515291-0.02186901059440.0957400412459-0.04339664719490.1813861871010.0146447218599-0.008325785774870.258604277390.02034167476580.1923739395744.05031232874-3.55755386061-34.2566743814
62.34576089191-0.6653971284890.4932686679752.07875576367-0.327617885881.8940871148-0.00923478333407-0.117533105209-0.184116123474-0.04928014326620.04513622095280.1331600432220.0442438744722-0.0259727994526-0.03425441887730.1841498880270.00661312556472-0.02375177010290.220648787385-0.01837355486180.213737186977-14.2615047462-8.50329241034-36.9933332338
73.32705255307-2.671249031210.5905909388533.983791869930.5773607773842.93505705365-0.257439213382-0.559839287199-0.2670356207780.4307978081980.3233822186440.530920367286-0.124849917545-0.317258599489-0.04958458240320.2460854047220.0235699106630.02432420740130.42653447522-0.01302960418220.31118539152-11.1017253032-6.0518704535-24.366741388
82.79462113641-0.399683829579-1.325869775771.19490549347-0.4983683147173.57869768453-0.169770201023-0.145767109037-0.363273842499-0.0146672158478-0.03695031522130.0488387696880.4305947201370.08642109844020.1917265543680.235978298020.02257836663250.02563358837680.130413081774-0.001931909635480.202565617636-0.224760718267-10.8356904592-1.39987503908
93.42387732537-1.30712588523-0.4984192960412.74749485822-0.06825038747853.63756857537-0.231759531549-0.408725954462-0.6915385306720.1682833305970.07501772998610.3631676004260.715259249529-0.05328866161640.06757810420920.3518399562750.020778574580.05005811488450.2182920141320.0692557548960.270527407204-5.21803513789-13.60008313968.55655528554
102.38132922157-0.727824937897-0.7592831409941.62953948848-0.2347891043732.887830691670.05236873437270.0649665893919-0.123751707699-0.0721709265691-0.02576488229930.04354682300780.109485294197-0.174157041683-0.01656248380170.191727365533-0.009689797021150.009366673633620.1453502164420.01994996288620.177211901285-7.42493809424-2.84483032318-4.15405414533
110.9508539860470.1477514637470.4901098244943.75551629582-2.445403323361.900747810570.07455936881280.1628550044510.193293501292-0.219562958334-0.048168327865-0.375520901023-0.3717242958970.0207337703654-0.0464772386470.315257868554-0.005599814244160.08931567542050.1795089296770.01652538891350.243009602836-0.84822144485420.8003300223-20.9909639656
123.725735226960.0771603861342-1.223858588074.87447472289-0.3276766365485.125342667680.1859662534490.08547222110960.3371112242730.17083033940.09763257023880.00118233843713-0.9405750554790.0474595109664-0.1951365177290.389057186658-0.003991241053570.06697718895310.175709382676-0.003227417607430.201699323529-4.1867215314418.9137333123-15.7462366043
130.3765213610390.133348371961-0.3625033733860.0556899359612-0.1174257058460.362352540484-0.213166145299-0.259843474925-0.0588820976429-0.174016855174-0.3065353987720.210694517377-0.164051715168-0.2159225614380.2256694162190.6888282599210.02509102834560.06682582814851.147927367750.08621587984721.1770757931214.53947538523.64750460451-9.73063198339
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 91 )AA44 - 9144 - 91
33chain 'A' and (resid 92 through 110 )AA92 - 11092 - 110
44chain 'A' and (resid 111 through 180 )AA111 - 180111 - 180
55chain 'A' and (resid 181 through 213 )AA181 - 213181 - 213
66chain 'A' and (resid 214 through 274 )AA214 - 274214 - 274
77chain 'A' and (resid 275 through 306 )AA275 - 306275 - 306
88chain 'B' and (resid 1 through 43 )BD1 - 431 - 43
99chain 'B' and (resid 44 through 110 )BD44 - 11044 - 110
1010chain 'B' and (resid 111 through 200 )BD111 - 200111 - 200
1111chain 'B' and (resid 201 through 226 )BD201 - 226201 - 226
1212chain 'B' and (resid 227 through 301 )BD227 - 301227 - 301
1313chain 'B' and (resid 302 through 305 )BD302 - 305302 - 305

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