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- PDB-7k93: DENV2 NS1 in complex with neutralizing 2B7 single chain Fab varia... -

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Basic information

Entry
Database: PDB / ID: 7k93
TitleDENV2 NS1 in complex with neutralizing 2B7 single chain Fab variable region (scFv)
Components
  • 2B7 single chain fab variable region
  • Non-structural protein 1
KeywordsVIRAL PROTEIN / Flavivirus NS1 / Antibody / Fab fragment
Function / homology
Function and homology information


flavivirin / symbiont-mediated suppression of host JAK-STAT cascade via inhibition of host TYK2 activity / host cell mitochondrion / symbiont-mediated suppression of host JAK-STAT cascade via inhibition of STAT2 activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of MAVS activity / ribonucleoside triphosphate phosphatase activity / double-stranded RNA binding / nucleoside-triphosphate phosphatase / channel activity / viral capsid ...flavivirin / symbiont-mediated suppression of host JAK-STAT cascade via inhibition of host TYK2 activity / host cell mitochondrion / symbiont-mediated suppression of host JAK-STAT cascade via inhibition of STAT2 activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of MAVS activity / ribonucleoside triphosphate phosphatase activity / double-stranded RNA binding / nucleoside-triphosphate phosphatase / channel activity / viral capsid / monoatomic ion transmembrane transport / mRNA (guanine-N7)-methyltransferase / methyltransferase cap1 / clathrin-dependent endocytosis of virus by host cell / mRNA (nucleoside-2'-O-)-methyltransferase activity / mRNA 5'-cap (guanine-N7-)-methyltransferase activity / RNA helicase activity / host cell perinuclear region of cytoplasm / protein dimerization activity / host cell endoplasmic reticulum membrane / RNA helicase / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / induction by virus of host autophagy / RNA-directed RNA polymerase / viral RNA genome replication / serine-type endopeptidase activity / RNA-dependent RNA polymerase activity / virus-mediated perturbation of host defense response / fusion of virus membrane with host endosome membrane / viral envelope / host cell nucleus / virion attachment to host cell / structural molecule activity / virion membrane / ATP hydrolysis activity / proteolysis / extracellular region / ATP binding / membrane / metal ion binding
Similarity search - Function
Flavivirus capsid protein C superfamily / Flavivirus non-structural protein NS2B / Genome polyprotein, Flavivirus / : / mRNA cap 0/1 methyltransferase / mRNA cap 0 and cap 1 methyltransferase (EC 2.1.1.56 and EC 2.1.1.57) domain profile. / Flavivirus non-structural protein NS4A / Flavivirus non-structural protein NS2B / Flavivirus capsid protein C / Flavivirus non-structural protein NS4B ...Flavivirus capsid protein C superfamily / Flavivirus non-structural protein NS2B / Genome polyprotein, Flavivirus / : / mRNA cap 0/1 methyltransferase / mRNA cap 0 and cap 1 methyltransferase (EC 2.1.1.56 and EC 2.1.1.57) domain profile. / Flavivirus non-structural protein NS4A / Flavivirus non-structural protein NS2B / Flavivirus capsid protein C / Flavivirus non-structural protein NS4B / Flavivirus capsid protein C / Flavivirus non-structural protein NS4B / Flavivirus non-structural protein NS4A / Flavivirus NS2B domain profile. / Flavivirus non-structural protein NS2A / Flavivirus non-structural protein NS2A / RNA-directed RNA polymerase, thumb domain, Flavivirus / Flavivirus RNA-directed RNA polymerase, thumb domain / Flavivirus NS3, petidase S7 / Peptidase S7, Flavivirus NS3 serine protease / Flavivirus NS3 protease (NS3pro) domain profile. / RNA-directed RNA polymerase, flavivirus / Flavivirus RNA-directed RNA polymerase, fingers and palm domains / Flavivirus non-structural Protein NS1 / Flavivirus non-structural protein NS1 / Envelope glycoprotein M, flavivirus / Envelope glycoprotein M superfamily, flavivirus / Flavivirus polyprotein propeptide / Flavivirus polyprotein propeptide superfamily / Flavivirus polyprotein propeptide / Flavivirus envelope glycoprotein M / Flavivirus envelope glycoprotein E, stem/anchor domain / Flavivirus envelope glycoprotein E, Stem/Anchor domain / Flavivirus envelope glycoprotein E, Stem/Anchor domain superfamily / Flavivirus glycoprotein E, immunoglobulin-like domain / Flavivirus glycoprotein central and dimerisation domain / Flaviviral glycoprotein E, central domain, subdomain 1 / Flaviviral glycoprotein E, central domain, subdomain 2 / : / Flavivirus NS3 helicase, C-terminal helical domain / Flavivirus glycoprotein, immunoglobulin-like domain / Flavivirus glycoprotein, central and dimerisation domains / Ribosomal RNA methyltransferase, FtsJ domain / FtsJ-like methyltransferase / Flavivirus/Alphavirus glycoprotein, immunoglobulin-like domain superfamily / Flavivirus glycoprotein, central and dimerisation domain superfamily / Flaviviral glycoprotein E, dimerisation domain / DEAD box, Flavivirus / Flavivirus DEAD domain / helicase superfamily c-terminal domain / Immunoglobulin E-set / Superfamilies 1 and 2 helicase C-terminal domain profile. / Superfamilies 1 and 2 helicase ATP-binding type-1 domain profile. / DEAD-like helicases superfamily / Helicase, C-terminal / Helicase superfamily 1/2, ATP-binding domain / RNA-directed RNA polymerase, catalytic domain / RdRp of positive ssRNA viruses catalytic domain profile. / S-adenosyl-L-methionine-dependent methyltransferase superfamily / Peptidase S1, PA clan, chymotrypsin-like fold / Peptidase S1, PA clan / DNA/RNA polymerase superfamily / P-loop containing nucleoside triphosphate hydrolase
Similarity search - Domain/homology
Genome polyprotein / Genome polyprotein
Similarity search - Component
Biological speciesDengue virus 2
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.89 Å
AuthorsAkey, D.L. / Smith, J.L.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) United States
CitationJournal: Science / Year: 2021
Title: Structural basis for antibody inhibition of flavivirus NS1-triggered endothelial dysfunction.
Authors: Biering, S.B. / Akey, D.L. / Wong, M.P. / Brown, W.C. / Lo, N.T.N. / Puerta-Guardo, H. / Tramontini Gomes de Sousa, F. / Wang, C. / Konwerski, J.R. / Espinosa, D.A. / Bockhaus, N.J. / ...Authors: Biering, S.B. / Akey, D.L. / Wong, M.P. / Brown, W.C. / Lo, N.T.N. / Puerta-Guardo, H. / Tramontini Gomes de Sousa, F. / Wang, C. / Konwerski, J.R. / Espinosa, D.A. / Bockhaus, N.J. / Glasner, D.R. / Li, J. / Blanc, S.F. / Juan, E.Y. / Elledge, S.J. / Mina, M.J. / Beatty, P.R. / Smith, J.L. / Harris, E.
History
DepositionSep 28, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 23, 2020Provider: repository / Type: Initial release
Revision 1.1Jan 20, 2021Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID
Revision 1.2Oct 18, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Non-structural protein 1
B: Non-structural protein 1
C: Non-structural protein 1
D: Non-structural protein 1
E: 2B7 single chain fab variable region
G: 2B7 single chain fab variable region
I: 2B7 single chain fab variable region
K: 2B7 single chain fab variable region
hetero molecules


Theoretical massNumber of molelcules
Total (without water)278,46012
Polymers277,5758
Non-polymers8854
Water00
1
A: Non-structural protein 1
B: Non-structural protein 1
E: 2B7 single chain fab variable region
G: 2B7 single chain fab variable region
hetero molecules


Theoretical massNumber of molelcules
Total (without water)139,2306
Polymers138,7884
Non-polymers4422
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Non-structural protein 1
D: Non-structural protein 1
I: 2B7 single chain fab variable region
K: 2B7 single chain fab variable region
hetero molecules


Theoretical massNumber of molelcules
Total (without water)139,2306
Polymers138,7884
Non-polymers4422
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)69.627, 165.593, 258.589
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
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
12
22
32
42

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111ALAALAASNASN(chain 'A' and (resid 0 through 82 or resid 84...AA0 - 8224 - 106
121VALVALPROPRO(chain 'A' and (resid 0 through 82 or resid 84...AA84 - 106108 - 130
131THRTHRTYRTYR(chain 'A' and (resid 0 through 82 or resid 84...AA132 - 158156 - 182
141ASNASNLYSLYS(chain 'A' and (resid 0 through 82 or resid 84...AA166 - 172190 - 196
151LYSLYSASNASN(chain 'A' and (resid 0 through 82 or resid 84...AA174 - 255198 - 279
161ARGARGLEULEU(chain 'A' and (resid 0 through 82 or resid 84...AA257 - 349281 - 373
271ALAALAASNASN(chain 'B' and (resid 0 through 82 or resid 84...BB0 - 8224 - 106
281VALVALPROPRO(chain 'B' and (resid 0 through 82 or resid 84...BB84 - 106108 - 130
291THRTHRTYRTYR(chain 'B' and (resid 0 through 82 or resid 84...BB132 - 158156 - 182
2101ASNASNLYSLYS(chain 'B' and (resid 0 through 82 or resid 84...BB166 - 172190 - 196
2111LYSLYSASNASN(chain 'B' and (resid 0 through 82 or resid 84...BB174 - 255198 - 279
2121ARGARGLEULEU(chain 'B' and (resid 0 through 82 or resid 84...BB257 - 349281 - 373
3131ALAALAASNASN(chain 'C' and (resid 0 through 82 or resid 84...CC0 - 8224 - 106
3141VALVALPROPRO(chain 'C' and (resid 0 through 82 or resid 84...CC84 - 106108 - 130
3151THRTHRTYRTYR(chain 'C' and (resid 0 through 82 or resid 84...CC132 - 158156 - 182
3161ASNASNLYSLYS(chain 'C' and (resid 0 through 82 or resid 84...CC166 - 172190 - 196
3171LYSLYSASNASN(chain 'C' and (resid 0 through 82 or resid 84...CC174 - 255198 - 279
3181ARGARGLEULEU(chain 'C' and (resid 0 through 82 or resid 84...CC257 - 349281 - 373
4191ALAALAASNASN(chain 'D' and (resid 0 through 82 or resid 84...DD0 - 8224 - 106
4201VALVALPROPRO(chain 'D' and (resid 0 through 82 or resid 84...DD84 - 106108 - 130
4211THRTHRTYRTYR(chain 'D' and (resid 0 through 82 or resid 84...DD132 - 158156 - 182
4221ASNASNLYSLYS(chain 'D' and (resid 0 through 82 or resid 84...DD166 - 172190 - 196
4231LYSLYSASNASN(chain 'D' and (resid 0 through 82 or resid 84...DD174 - 255198 - 279
4241ARGARGLEULEU(chain 'D' and (resid 0 through 82 or resid 84...DD257 - 349281 - 373
1252GLUGLUVALVAL(chain 'E' and (resid 1 through 12 or resid 14 through 120 or resid 138 through 247))EE1 - 124 - 15
1262PROPROSERSER(chain 'E' and (resid 1 through 12 or resid 14 through 120 or resid 138 through 247))EE14 - 12017 - 123
1272ASNASNLEULEU(chain 'E' and (resid 1 through 12 or resid 14 through 120 or resid 138 through 247))EE138 - 247141 - 250
2282GLUGLUVALVAL(chain 'G' and (resid 1 through 12 or resid 14 through 120 or resid 138 through 247))GF1 - 124 - 15
2292PROPROSERSER(chain 'G' and (resid 1 through 12 or resid 14 through 120 or resid 138 through 247))GF14 - 12017 - 123
2302ASNASNLEULEU(chain 'G' and (resid 1 through 12 or resid 14 through 120 or resid 138 through 247))GF138 - 247141 - 250
3312GLUGLUVALVAL(chain 'I' and (resid 1 through 12 or resid 14 through 120 or resid 138 through 248))IG1 - 124 - 15
3322PROPROSERSER(chain 'I' and (resid 1 through 12 or resid 14 through 120 or resid 138 through 248))IG14 - 12017 - 123
3332ASNASNILEILE(chain 'I' and (resid 1 through 12 or resid 14 through 120 or resid 138 through 248))IG138 - 189141 - 192
3342TYRTYRLEULEU(chain 'I' and (resid 1 through 12 or resid 14 through 120 or resid 138 through 248))IG191 - 248193 - 250
4352GLUGLUVALVAL(chain 'K' and (resid 1 through 12 or resid 14 through 120 or resid 138 through 247))KH1 - 124 - 15
4362PROPROSERSER(chain 'K' and (resid 1 through 12 or resid 14 through 120 or resid 138 through 247))KH14 - 12017 - 123
4372ASNASNLEULEU(chain 'K' and (resid 1 through 12 or resid 14 through 120 or resid 138 through 247))KH138 - 247141 - 250

NCS ensembles :
ID
1
2

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Components

#1: Protein
Non-structural protein 1


Mass: 42674.211 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Dengue virus 2 / Production host: unidentified baculovirus
References: UniProt: D0EPS0, UniProt: P29990*PLUS, flavivirin, nucleoside-triphosphate phosphatase, RNA helicase
#2: Antibody
2B7 single chain fab variable region / scFv


Mass: 26719.617 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Escherichia coli (E. coli)
#3: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0
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: 2.68 Å3/Da / Density % sol: 54.06 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: 50 mM Tris pH 8.5, 50 mM (NH4)2SO4, 10% (v/v) glycerol

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.0332 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Dec 14, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0332 Å / Relative weight: 1
ReflectionResolution: 2.89→47.38 Å / Num. obs: 67710 / % possible obs: 99.34 % / Redundancy: 13.2 % / Biso Wilson estimate: 79.67 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.1982 / Rpim(I) all: 0.05668 / Rrim(I) all: 0.2063 / Net I/σ(I): 11.4
Reflection shellResolution: 2.89→2.994 Å / Rmerge(I) obs: 2.319 / Mean I/σ(I) obs: 1.18 / Num. unique obs: 6307 / CC1/2: 0.532 / Rpim(I) all: 0.6531 / Rrim(I) all: 2.411

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6EWQ

6ewq


Resolution: 2.89→47.38 Å / SU ML: 0.4469 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 29.9881
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2686 2412 3.57 %
Rwork0.2227 65131 -
obs0.2244 67543 99.01 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 84.73 Å2
Refinement stepCycle: LAST / Resolution: 2.89→47.38 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17525 0 56 0 17581
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.009917986
X-RAY DIFFRACTIONf_angle_d1.199324378
X-RAY DIFFRACTIONf_chiral_restr0.06172664
X-RAY DIFFRACTIONf_plane_restr0.00733117
X-RAY DIFFRACTIONf_dihedral_angle_d21.83976569
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.89-2.950.50021190.38243201X-RAY DIFFRACTION84.18
2.95-3.010.2891420.3313821X-RAY DIFFRACTION99.97
3.01-3.080.30861400.30923786X-RAY DIFFRACTION99.92
3.08-3.160.37951440.29833848X-RAY DIFFRACTION99.95
3.16-3.240.31971400.29893785X-RAY DIFFRACTION99.87
3.24-3.340.32941430.28313857X-RAY DIFFRACTION99.93
3.34-3.450.30741360.2673809X-RAY DIFFRACTION99.9
3.45-3.570.32721450.25333816X-RAY DIFFRACTION99.9
3.57-3.710.28231430.24973841X-RAY DIFFRACTION99.92
3.71-3.880.28921400.22873871X-RAY DIFFRACTION99.93
3.88-4.080.2821440.22253861X-RAY DIFFRACTION99.95
4.08-4.340.25221430.19033850X-RAY DIFFRACTION99.97
4.34-4.670.22121430.17613866X-RAY DIFFRACTION99.9
4.68-5.150.22661430.17993892X-RAY DIFFRACTION99.98
5.15-5.890.25471460.20213923X-RAY DIFFRACTION99.95
5.89-7.410.27681460.21753953X-RAY DIFFRACTION99.95
7.41-47.380.22021550.19674151X-RAY DIFFRACTION99.81
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)
11.225019092140.7443563833550.8483392694641.98244437766-0.4226711509641.55852236151-0.63453592185-0.590549677478-0.03655041365860.3370765476730.1871020787040.0438981225630.5494826053420.998185921421-0.002991093158921.183972008210.1022339977670.1225257399270.8671901687690.1809848937811.0158246987115.181561587315.789877765118.5933285667
21.329382971540.5623111605150.5552110452191.54498911703-0.8206310893320.796868486798-0.0950847495194-0.8241183080690.2960553092420.8324217967210.0900188550957-0.698820786311-0.02502454807611.523822196730.03082970625650.9095995170870.370742330073-0.3511294957622.44030136611-0.1723594345011.0670782324834.702929282331.615136749940.7476828442
33.06088943725-1.13743257654-2.260923387830.7342733205371.129493537814.385601899550.00220008206415-0.242831841980.308655389432-0.01964365410930.158178572865-0.0858107982293-0.1054363317670.38378547491-0.0002217721145030.714026456938-0.0561127593328-0.0485382021780.664032983165-0.0116277381990.8422596369539.1611027022340.658029498728.0184529314
41.21219608459-0.09656670534660.1519947679871.962596475091.64390956922.34934205748-0.05011699498510.422651863718-0.146812802344-0.00325798173428-0.273704142170.319197447434-0.02092033198-0.3776988765490.0006800709304420.7685635330180.0984574973598-0.01939702847771.076202982930.01439526437280.9565845062245.9403862768621.9290239497-7.40736963081
52.39133150367-0.71245467689-1.645859064260.463255602050.9652079329712.36767791743-0.08010754724-0.06296284054540.1372838475780.114620813961-0.0733218620919-0.02663694887-0.08180222576930.2620956223910.0004409507557280.651725654670.05978814716420.03835277071740.8152066957290.1164627129750.87501429847827.841769992625.9009115053-2.36852485809
63.84888013318-2.942616462813.896973587652.9942973705-3.781296999714.80867847876-0.12338484526-0.00599192689623-0.19448054212-0.128630735446-0.516895377092-0.07281815025720.08555955216310.0962236403307-0.2076316887761.930294087760.737354423949-0.09552127765540.9274090660980.2349858976250.93949527944124.480228542926.1151448407-20.4456429421
70.2159376876510.145210816989-0.1180695734540.5668019530960.2527467622080.808381921871-0.261208577425-0.3910062458210.4559946287650.0211320107066-0.0991223491260.236831865217-0.514127888731-0.204128213095-0.001166989553091.0373920986-0.04994081430230.1209605574510.684427878210.01226728110281.026625149317.89817214492-7.6878752594219.2809400291
82.29106202406-0.410559692243-0.1441562791643.73242358735-0.2926615041293.81728343450.09226770858940.2754137132460.0338512198186-0.161407498067-0.201981076125-0.3513985643390.311404263190.01204172342350.0001456944992150.622792810457-0.00570324154121-0.005880949365180.6253294700710.03672678425140.71361588627717.9904357266-33.6937690334-2.90027627178
90.379597678147-0.122701796047-0.4354800121990.2834759029540.1898296063830.4194134770260.324203348886-0.6441854174370.702220594930.634372415738-0.405074746287-0.1212354504340.1090546794020.791331410542-0.001718819690040.845591135779-0.0644327483994-0.05766179550240.844695883198-0.002399233422690.8793495162317.2918604515-27.945139987811.4127123413
102.74258318772-0.3152067195841.016189554371.28423218424-0.1852794591963.959092845750.0573330271504-0.04935531346760.1597862234370.0185276676025-0.06519844351190.1590640188120.0966994468252-0.277190212185-6.07286877088E-50.626445078261-0.0327544192017-0.009494516006040.5286186616380.002670851137970.698598727473-10.9743171955-23.59339190926.62149553204
110.01929832444430.156264738592-0.02139518404931.03077601012-0.2001283447620.3644037443180.203743725220.2482149632670.356202408084-1.22399105897-0.3277417746540.082489862426-0.0597252370168-0.1081043529210.01536630269930.911032133289-0.0712863330430.09178200848180.5052061376170.0314063097770.99901546673712.4036402842-8.1399526015317.3881989549
120.2234866889630.2534118163860.08709924952131.80702917233-0.2659815087431.345221923510.46104743540.3297289574540.592049399712-0.027214562526-0.3315073872250.0203290646948-1.73688444212-0.7163348722220.03142385306460.9674493685460.03505044126-0.0975399388470.853242317658-0.1720170865820.848000399369-6.70741379233-4.2424657042138.7717859302
133.24593608380.289687311657-0.4191733187681.034886317870.8490255918410.7222082494060.2912553879-0.5218001421310.7360223187670.27265678472-0.1653048059480.319982225286-0.102740933417-0.2688018340050.0001733030663790.978360725082-0.005675117973410.09483968951040.943304339165-0.2295355393571.03919182844-11.18388741-8.1212172405445.3331533022
141.600935628770.1073903608311.306370781111.161121086530.9453145228692.66155025070.149269908992-0.239152611247-0.1841196191650.2460672298180.0884454563539-0.2290997226390.4497684447490.2598031761770.002186689566490.8238685340120.0309000290743-0.05520212110680.76671686863-0.05078159379470.72902688113611.7898905859-25.818532730842.6046336582
151.443853719380.595836031791-0.7558816412330.76284930235-0.2149696524260.7701106371-0.109597344212-0.410891850204-0.323201280620.378588285761-0.05143086355810.4262693040231.01248303307-0.7489045241470.0005196129531981.19477243018-0.00259668232838-0.2291866895040.8609678063720.1011904565540.98056403867-4.6417778053821.922180300857.0070390236
160.4589527680390.815860265339-0.5243437647611.72161706117-0.3030554435511.563017920660.170076639975-0.122511423888-0.812340262196-0.2037721563010.2925352620070.2541331515610.9735735609190.102542695698-0.0006559481833171.164338869060.0245901638098-0.2098317654090.774933636136-0.01532519426841.07196250377-0.080473307448623.558185722252.9314269047
170.2754594529360.363349761588-0.1084751003950.502150014479-0.1266466334320.0123615720744-0.222049410671-0.4692966947680.37902945680.1073524448720.6985869460780.3369515918441.167237948130.0225976258606-0.001633309986411.393152325010.255707761774-0.1198060046290.9005817272720.1165880691350.9923499475746.123031197219.274318150962.3715238427
181.64300211485-0.4493226289070.7292191148761.351766075771.134290946292.36305286426-0.107201818727-0.3369917882120.1462049568910.232538376941-0.054566535208-0.1962195126190.0673870705130.7677781515530.0004286803715250.9098032629130.007047352816-0.08339322272420.7853292548640.01897592600230.811717136874.7385895512141.743836295165.7867619736
191.280896670481.044933606781.018772126311.123084106220.6331535533330.8475504934290.0923979939892-0.0689995525589-0.145840757070.594715104799-0.0735158635201-0.1517624210330.4797884697370.0738625690960.0003770965209221.009020889050.0462079729162-0.1274782836170.8958800589520.01278172315210.8600620791054.0197908486936.696308106468.8756896389
200.761306823004-0.278108628937-1.053371043923.64074935381-0.730241275321.689121582680.114811539575-0.47259795238-0.2246945969450.2078972924630.0787057531908-0.288982758680.4934997628010.07390523225270.0001508036138140.7777270993030.1254646841540.002964383229950.9442870770630.2918112341510.92840535960628.2947147906-6.34319148291-12.5974870778
210.2834781997370.651104039847-0.1596232533740.794411314244-0.05451164104311.16289064722-0.0506902205329-0.245470417476-0.01659739989060.00279833559633-0.204386017765-0.5031614211250.03922481659090.1978041751090.0005863179306860.8260369697610.1466634631380.02745470560010.6312757092070.1827235946170.90210644247328.3639092397-3.10345027192-19.5940043335
222.71640572334-0.4642074193260.8929799757281.314773089930.2509797021822.3155208898-0.007529609459760.0940227532502-0.0490765674356-0.2126719814210.00944047627589-0.116395116110.1338647723310.266483180023-0.0002944583018270.7629574175190.08712195752950.0826931337170.6890948016350.1536752619120.82098664444528.38576582053.26946743208-33.8704509917
230.522857692293-0.291237029875-0.06960627535970.5573679871410.4929391494220.480310412644-0.1032444636780.8399647183620.307845071530.2399714484670.5356582245940.623982442897-0.33200817239-0.7136088433610.0001253823564210.7436285915130.08796992174810.02837799789170.9003642348860.2874295417871.12636766918-7.63898774422-1.04040013554-22.6715119854
241.772769493561.68067111092-1.066171780933.71739375283-0.1262533187851.328494492250.1260382687060.292119325660.401638013585-0.1006065898870.1488374186780.2733911303620.0461451508762-0.158796681822-0.000591245505560.6960200185630.129608563123-0.02998066888910.7718334159940.1846861403080.785465940684-3.56212132312-5.72933054127-20.1759902423
250.443308838342-0.234863008762-0.3374602633912.95881280107-0.03098007774790.278959288756-0.7858334691870.749160371319-0.138159645505-1.78438945820.685486964394-0.070051092570.2603949692370.05817307736610.05409090373820.823788884657-0.08121062570250.08294770757251.04757660250.1359987626060.8015955347151.86478013749-13.1396330584-33.7148598898
263.223413184481.10277801549-1.067130294030.8039923106080.01939455588050.90524324513-0.4315882399040.714652386563-0.490778051751-0.8750808441630.407163339240.2459409365970.966077623005-0.529330874427-0.0002131275616381.25358897452-0.157060183906-0.02466782767370.9629203749530.004979662335240.788519356266-9.73135886397-24.5110761105-30.0964376912
270.1115908140760.0133677416456-0.1327843574740.06860461398840.1487009804320.510357685461-0.9649258457430.912635653133-0.580635415948-1.821479532641.13101821310.1657629940830.0326370204971-1.797954027490.02457214181151.90050847121-0.40465448276-0.1266009577931.647784107220.01988635304070.917794203186-9.85137050087-20.430040375-37.8010386056
280.8063685666360.301851778965-0.2171751401890.521155507130.1195949278670.1510504453180.1575160278471.284770597260.0226772160718-1.052122921730.430267757334-0.6970796492090.6586274383080.5875498612010.01166830008641.343246357350.01324459366160.08220433949621.075241466070.07312016472240.671299724758-2.47766380305-19.5159700907-31.004350994
290.694047432359-0.0345496911399-0.7103419112090.102912802732-0.00399088627520.616538709527-0.2939424572110.7752770416920.6197430454710.1371001050480.367337411168-0.857608947746-0.9572437604191.157125626180.00145981334551.15973933555-0.2078754217830.05164303444941.24035772133-0.02365090703521.074064985731.96174625287.3208267713154.6594721379
300.09307873574310.0624752886934-0.08998515862150.2455217235010.04265426830820.1267358267820.5663533937860.421613635797-0.3676596753790.487081837006-0.205469678099-0.661666728087-0.4336111764550.358773341622-0.002933754134490.9873500234330.0224356503068-0.02285051559160.936946539712-0.2135193072171.1037727759226.6411074453-5.215091914355.4899491154
310.4131415224180.2175934269750.09107531117680.308862274808-0.230626884620.365997858670.5828600123860.560823996343-0.439001850360.378972337346-0.630717876443-0.016000196923-0.412672732425-0.297017185978-0.001170909046110.952310482361-0.00514466949626-0.04411166192740.894999766655-0.05326398188580.82899711574519.83304470663.1054186548859.3688191274
32-0.004804512180720.1093089661030.01128092350220.651254789861-0.01919355224170.1101434341280.1375135189950.6454503513-0.001946091018150.143011891802-0.2956275878010.1031574296240.231138976405-0.04893778641570.001716235805281.03773609682-0.0933050161282-0.09911567225341.320462333960.004329499486420.89855161711821.4247738576-0.072393567103348.249240377
330.4521834484830.260040729363-0.3338398817370.3703281779250.1969840414890.7390107014530.5280597656970.7069583395970.432278050651-0.357112640211-0.00991331443914-0.0581552561865-0.8553107217530.3398935036130.0006293889058961.07940717649-0.1925307561070.08043172795320.973835850586-0.07490028688121.0793204383226.23575209185.9872472106553.7903302632
340.2623117848410.109644856240.3382800094510.263353388021-0.1641106212080.6819002606870.392031323478-0.479875427906-0.169550860010.5193697195470.417659026742-0.8791800767560.9332880957730.6428690089180.003920344641620.697970028775-0.00189237718995-0.08632377548380.988032661728-0.1339801988740.85106053811224.3356924648-7.6447283370861.1156005707
350.3048949148170.345378772124-0.3015684696950.219120262555-0.2759919874950.2601771290930.3998282540590.225803467126-0.08338455435260.176102478854-0.0636695516747-0.276572960381-0.3912951098690.4698409430.0008335993554490.894676835323-0.00992887104581-0.03228737211690.788458977286-0.1338060883011.0418685788516.92303629316.3665840098968.8727597762
361.3352859330.494684454404-0.8226641214950.141983072491-0.2918083089110.514826117734-0.2040103328990.225559394438-0.170474376502-0.08325531006710.3202971355480.1903460213860.3978857216370.3819378939420.0004079941679610.9102248971170.0833043988287-0.1023087735290.716966339645-0.1108327280540.74632310590812.84649002-9.2811201586573.7965810118
370.54024964131-0.704586315368-0.2231948777051.333664304660.5902602244071.273935415740.0610767388283-0.00112171092442-0.1556496088860.3043185920480.288597204679-0.08402128763070.124282561580.5931002747280.0001880716569290.799330420396-0.00666351951578-0.09964895509030.762085521039-0.09808725480910.79802482667421.1906437947-8.3206348688173.8793620496
380.056148478791-0.0422897303075-0.1541149630870.5028338618820.1285809813220.277718110599-0.02893743430560.628484582450.3392523903690.567208288410.2286060077180.0829520157322-0.277970396081.534705570520.0003029511454590.98835331401-0.153159893794-0.05809661971791.03747135229-0.1785218936540.95356255404322.9180373083-2.560635797577.9367036276
390.8305617439140.0654053618751-0.517236750740.664496384398-0.4195198452330.5319207444330.222221074202-0.257458276190.329158424716-0.215566603481-0.172545610086-0.104246105523-0.775059484456-0.872941153958-0.001569235783840.963503449198-0.0723791507827-0.1094597305540.807739060563-0.1207990187080.84146834203316.5087968031-0.58120498346970.5871039022
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid -7 through 31 )
2X-RAY DIFFRACTION2chain 'A' and (resid 32 through 171 )
3X-RAY DIFFRACTION3chain 'A' and (resid 172 through 349 )
4X-RAY DIFFRACTION4chain 'B' and (resid -1 through 155 )
5X-RAY DIFFRACTION5chain 'B' and (resid 156 through 349 )
6X-RAY DIFFRACTION6chain 'B' and (resid 350 through 352 )
7X-RAY DIFFRACTION7chain 'C' and (resid -9 through 32 )
8X-RAY DIFFRACTION8chain 'C' and (resid 33 through 150 )
9X-RAY DIFFRACTION9chain 'C' and (resid 151 through 180 )
10X-RAY DIFFRACTION10chain 'C' and (resid 181 through 352)
11X-RAY DIFFRACTION11chain 'D' and (resid -1 through 18 )
12X-RAY DIFFRACTION12chain 'D' and (resid 19 through 51 )
13X-RAY DIFFRACTION13chain 'D' and (resid 52 through 189 )
14X-RAY DIFFRACTION14chain 'D' and (resid 190 through 349 )
15X-RAY DIFFRACTION15chain 'E' and (resid 1 through 44 )
16X-RAY DIFFRACTION16chain 'E' and (resid 45 through 113 )
17X-RAY DIFFRACTION17chain 'E' and (resid 114 through 140 )
18X-RAY DIFFRACTION18chain 'E' and (resid 141 through 216 )
19X-RAY DIFFRACTION19chain 'E' and (resid 217 through 248 )
20X-RAY DIFFRACTION20chain 'G' and (resid 1 through 99 )
21X-RAY DIFFRACTION21chain 'G' and (resid 100 through 140 )
22X-RAY DIFFRACTION22chain 'G' and (resid 141 through 248 )
23X-RAY DIFFRACTION23chain 'I' and (resid 1 through 39 )
24X-RAY DIFFRACTION24chain 'I' and (resid 40 through 113 )
25X-RAY DIFFRACTION25chain 'I' and (resid 114 through 150 )
26X-RAY DIFFRACTION26chain 'I' and (resid 151 through 217 )
27X-RAY DIFFRACTION27chain 'I' and (resid 218 through 232 )
28X-RAY DIFFRACTION28chain 'I' and (resid 233 through 249 )
29X-RAY DIFFRACTION29chain 'K' and (resid 1 through 25 )
30X-RAY DIFFRACTION30chain 'K' and (resid 26 through 39 )
31X-RAY DIFFRACTION31chain 'K' and (resid 40 through 52 )
32X-RAY DIFFRACTION32chain 'K' and (resid 53 through 73 )
33X-RAY DIFFRACTION33chain 'K' and (resid 74 through 99 )
34X-RAY DIFFRACTION34chain 'K' and (resid 100 through 113 )
35X-RAY DIFFRACTION35chain 'K' and (resid 114 through 150 )
36X-RAY DIFFRACTION36chain 'K' and (resid 151 through 173 )
37X-RAY DIFFRACTION37chain 'K' and (resid 174 through 216 )
38X-RAY DIFFRACTION38chain 'K' and (resid 217 through 231 )
39X-RAY DIFFRACTION39chain 'K' and (resid 232 through 248 )

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