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- PDB-8spi: Crystal structure of chimeric omicron RBD (strain XBB.1.5) comple... -

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Basic information

Entry
Database: PDB / ID: 8spi
TitleCrystal structure of chimeric omicron RBD (strain XBB.1.5) complexed with human ACE2
Components
  • Angiotensin-converting enzyme 2
  • Spike protein S1
KeywordsHYDROLASE/VIRAL PROTEIN / SARS2 / CELL INVASION / HYDROLASE-VIRAL PROTEIN complex
Function / homology
Function and homology information


positive regulation of amino acid transport / angiotensin-converting enzyme 2 / positive regulation of L-proline import across plasma membrane / Hydrolases; Acting on peptide bonds (peptidases); Metallocarboxypeptidases / angiotensin-mediated drinking behavior / tryptophan transport / positive regulation of gap junction assembly / regulation of systemic arterial blood pressure by renin-angiotensin / regulation of vasoconstriction / regulation of cardiac conduction ...positive regulation of amino acid transport / angiotensin-converting enzyme 2 / positive regulation of L-proline import across plasma membrane / Hydrolases; Acting on peptide bonds (peptidases); Metallocarboxypeptidases / angiotensin-mediated drinking behavior / tryptophan transport / positive regulation of gap junction assembly / regulation of systemic arterial blood pressure by renin-angiotensin / regulation of vasoconstriction / regulation of cardiac conduction / peptidyl-dipeptidase activity / angiotensin maturation / maternal process involved in female pregnancy / Metabolism of Angiotensinogen to Angiotensins / metallocarboxypeptidase activity / Attachment and Entry / carboxypeptidase activity / negative regulation of signaling receptor activity / positive regulation of cardiac muscle contraction / regulation of cytokine production / viral life cycle / blood vessel diameter maintenance / regulation of transmembrane transporter activity / brush border membrane / negative regulation of smooth muscle cell proliferation / cilium / negative regulation of ERK1 and ERK2 cascade / endocytic vesicle membrane / metallopeptidase activity / positive regulation of reactive oxygen species metabolic process / virus receptor activity / regulation of cell population proliferation / regulation of inflammatory response / endopeptidase activity / Induction of Cell-Cell Fusion / Potential therapeutics for SARS / entry receptor-mediated virion attachment to host cell / receptor-mediated endocytosis of virus by host cell / Attachment and Entry / membrane fusion / receptor-mediated virion attachment to host cell / symbiont entry into host cell / membrane raft / apical plasma membrane / endoplasmic reticulum lumen / cell surface / extracellular space / extracellular exosome / zinc ion binding / extracellular region / membrane / identical protein binding / plasma membrane
Similarity search - Function
Collectrin-like domain profile. / Collectrin domain / Renal amino acid transporter / Peptidase family M2 domain profile. / Peptidase M2, peptidyl-dipeptidase A / Angiotensin-converting enzyme / Neutral zinc metallopeptidases, zinc-binding region signature.
Similarity search - Domain/homology
Angiotensin-converting enzyme 2
Similarity search - Component
Biological speciesHomo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.06 Å
AuthorsZhang, W. / Shi, K. / Aihara, H. / Li, F.
Funding support United States, 3items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)AI089728 United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)AI110700 United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM118047 United States
CitationJournal: J.Virol. / Year: 2023
Title: Structural evolution of SARS-CoV-2 omicron in human receptor recognition.
Authors: Zhang, W. / Shi, K. / Geng, Q. / Herbst, M. / Wang, M. / Huang, L. / Bu, F. / Liu, B. / Aihara, H. / Li, F.
History
DepositionMay 3, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 2, 2023Provider: repository / Type: Initial release
Revision 1.1Aug 30, 2023Group: Data collection / Database references
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Sep 13, 2023Group: Database references / Category: citation / Item: _citation.journal_volume

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Angiotensin-converting enzyme 2
B: Angiotensin-converting enzyme 2
E: Spike protein S1
F: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)192,19023
Polymers186,8764
Non-polymers5,31419
Water543
1
A: Angiotensin-converting enzyme 2
E: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)95,80010
Polymers93,4382
Non-polymers2,3628
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Angiotensin-converting enzyme 2
F: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)96,39013
Polymers93,4382
Non-polymers2,95211
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)78.365, 116.205, 108.767
Angle α, β, γ (deg.)90.000, 96.600, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and resid 19 through 614)
d_2ens_1(chain "B" and resid 19 through 614)
d_1ens_2chain "C"
d_2ens_2chain "D"
d_1ens_3(chain "E" and (resid 334 through 516 or resid 520 or resid 523 through 527))
d_2ens_3(chain "F" and (resid 334 through 339 or resid 341 through 516 or resid 522 through 527))
d_1ens_4chain "G"
d_2ens_4chain "I"
d_3ens_4chain "M"

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1SERSERALAALAAA19 - 6141 - 596
d_21ens_1SERSERALAALABB19 - 6141 - 596
d_11ens_2NAGNAGNAGNAGDF1
d_12ens_2NAGNAGNAGNAGDF2
d_13ens_2BMABMABMABMADF3
d_21ens_2NAGNAGNAGNAGGG1
d_22ens_2NAGNAGNAGNAGGG2
d_23ens_2BMABMABMABMAGG3
d_11ens_3ASNASNGLUGLUEC334 - 51616 - 198
d_12ens_3ALAALAALAALAEC520202
d_13ens_3THRTHRPROPROEC523 - 527205 - 209
d_21ens_3ASNASNGLYGLYFD334 - 33916 - 21
d_22ens_3VALVALGLUGLUFD341 - 51623 - 198
d_23ens_3ALAALAPROPROFD522 - 527204 - 209
d_11ens_4NAGNAGNAGNAGHH1
d_12ens_4NAGNAGNAGNAGHH2
d_21ens_4NAGNAGNAGNAGII1
d_22ens_4NAGNAGNAGNAGII2
d_31ens_4NAGNAGNAGNAGMK1
d_32ens_4NAGNAGNAGNAGMK2

NCS ensembles :
ID
ens_1
ens_2
ens_3
ens_4

NCS oper:
IDCodeMatrixVector
1given(-0.953110206121, 0.23629322725, 0.189067304799), (0.206761182696, 0.0522588888469, 0.976994791115), (0.220976804933, 0.970275486288, -0.0986647474497)4.42109742698, -24.4280861868, 3.65180024687
2given(0.325807312871, -0.226120338413, 0.917997378774), (-0.0534199166399, 0.96502350846, 0.256663087773), (-0.943925795487, -0.13266205439, 0.30233238652)-39.364037451, 26.7506474009, 28.0258989212
3given(-0.983127655927, 0.177025818962, 0.0460637772328), (0.058212901337, 0.0640574216281, 0.996246909582), (0.173410698257, 0.982119395061, -0.0732818093033)12.5064217858, -24.789072896, 2.94978137397
4given(-0.216293457395, -0.938246531195, 0.270019604824), (0.629863034795, 0.0772201924185, 0.772858071887), (-0.745982370895, 0.337239512193, 0.574264585125)-3.75064326501, -53.0276305721, -45.5440360402
5given(-0.619436767991, 0.728227273227, 0.293228799725), (-0.671680793164, -0.684978103788, 0.282223155366), (0.406377906086, -0.022136753566, 0.913436895241)24.5685917181, 51.0360679248, -83.1922358739

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Components

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Protein , 2 types, 4 molecules ABEF

#1: Protein Angiotensin-converting enzyme 2 / / ACE-related carboxypeptidase / Angiotensin-converting enzyme homolog / ACEH / Metalloprotease MPROT15


Mass: 69153.664 Da / Num. of mol.: 2 / Fragment: UNP residues 19-615
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ACE2, UNQ868/PRO1885 / Production host: Spodoptera frugiperda (fall armyworm)
References: UniProt: Q9BYF1, angiotensin-converting enzyme 2
#2: Protein Spike protein S1


Mass: 24284.564 Da / Num. of mol.: 2 / Fragment: receptor-binding domain
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Strain: omicron XBB1.5 / Production host: Spodoptera frugiperda (fall armyworm)

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Sugars , 4 types, 13 molecules

#3: Polysaccharide
2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}LINUCSPDB-CARE
#4: Polysaccharide beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}LINUCSPDB-CARE
#5: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 789.734 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2-1/a4-b1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][b-D-GlcpNAc]{}}}}LINUCSPDB-CARE
#8: 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 / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 6 / 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

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Non-polymers , 4 types, 9 molecules

#6: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#7: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#9: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H6O2
#10: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.63 Å3/Da / Density % sol: 53.28 %
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop / pH: 8.2
Details: 100 mM Tris, pH 8.2, 24% PEG6000, 150 mM sodium chloride, 10% ethylene glycol

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.979 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Apr 8, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 3.056→108.045 Å / Num. obs: 24813 / % possible obs: 86.8 % / Redundancy: 3.9 % / Biso Wilson estimate: 71 Å2 / CC1/2: 0.741 / Rmerge(I) obs: 0.121 / Net I/σ(I): 6.8
Reflection shellResolution: 3.056→3.368 Å / Rmerge(I) obs: 0.881 / Mean I/σ(I) obs: 1.6 / Num. unique obs: 1241 / CC1/2: 0.653

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
autoPROCdata reduction
autoPROCdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 2AJF

2ajf


Resolution: 3.06→77.85 Å / SU ML: 0.3384 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 27.3159
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2435 1276 5.15 %
Rwork0.1899 23523 -
obs0.1927 24799 67.38 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 79.7 Å2
Refinement stepCycle: LAST / Resolution: 3.06→77.85 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12765 0 339 3 13107
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002713457
X-RAY DIFFRACTIONf_angle_d0.476418283
X-RAY DIFFRACTIONf_chiral_restr0.04171988
X-RAY DIFFRACTIONf_plane_restr0.00352331
X-RAY DIFFRACTIONf_dihedral_angle_d11.864901
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AAX-RAY DIFFRACTIONTorsion NCS1.62183169332
ens_2d_2FDX-RAY DIFFRACTIONTorsion NCS0.795487110595
ens_3d_2CEX-RAY DIFFRACTIONTorsion NCS1.08548254432
ens_4d_2HHX-RAY DIFFRACTIONTorsion NCS2.92757491145
ens_4d_3HHX-RAY DIFFRACTIONTorsion NCS1.455836378
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.06-3.180.141580.342111X-RAY DIFFRACTION2.93
3.18-3.320.3589340.2811682X-RAY DIFFRACTION17.7
3.32-3.50.3543670.26821356X-RAY DIFFRACTION35.03
3.5-3.720.26481420.23422635X-RAY DIFFRACTION68.05
3.72-40.26981790.20443338X-RAY DIFFRACTION86.39
4-4.410.22882170.17983851X-RAY DIFFRACTION99.39
4.41-5.050.23162230.16553761X-RAY DIFFRACTION97.58
5.05-6.360.2772000.19483898X-RAY DIFFRACTION99.76
6.36-77.850.20962060.17553891X-RAY DIFFRACTION98.23
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)
12.424432482840.952834432909-0.8125949828824.331989683250.8276347105092.33414807262-0.5414619456440.589605682241-0.462665901019-0.256960847326-0.00656191699597-0.4853694124140.333299623837-0.0652047377830.3914294144250.60973935921-0.240424151764-0.05131554911760.7283924354450.1231780389740.34761308611511.0320273213-20.419211719758.0749159319
23.680427133821.78404223808-2.374495729742.88309681181-1.51446747173.11832678338-0.4349728104980.214176287251-0.276815412458-0.02516152871380.0245065444553-0.5370151942920.500456394446-0.2548140101140.3243507892320.4198951437120.004748074078710.07019609029990.4456812681830.110249470810.42448325290834.7481576472-3.5849788879643.4223988934
31.13964431230.387864470289-1.337704553441.84187493514-0.8877461667631.833369518880.8160510553990.7564234456741.335966552870.660339412463-0.0913829166108-0.126264739984-0.900097037604-0.330994495486-0.1531792952340.718507684440.02861203209840.1536384163350.6597756200630.5764133986191.1785387576315.70494111698.4124901600655.6761296589
42.799575268191.44942559438-1.03455161322.32214964245-1.076211452162.10256776299-0.5923374879971.255772092670.400504661237-0.4602269992750.9060699173190.006846686547880.367377381439-1.149446030330.2596187711840.514642397075-0.03333814178670.01975551359770.8978322438220.4107227929120.5301413903325.63197767680.43044749353236.8143217797
52.133324601621.536282937210.3251875570081.20952472555-0.2639979143262.56823492838-0.1419652586011.443559703780.424501573581-1.048163869170.6370666454090.431212444415-0.11967671617-0.1704116706240.2895977825770.705719822527-0.162492863516-0.08713670843121.081513757920.3640569973650.544866746732-0.12569426951538.1450483016-17.6413921784
62.442657330160.7504676669350.6524400113950.870049051896-0.5782161261512.596678422270.2708526215840.7324008690690.237823605238-0.5634510586930.2285941315280.217150747125-0.647571056227-0.499133702889-0.3516812987580.800450759174-0.02419711769670.04830684306480.4904335925890.1235884835470.51439462478-15.071722820233.0284467408-8.32479365878
73.23202903130.1946763058480.1586223953390.887174512437-0.4009661324522.03050645441-0.1350889947780.0950436420879-0.568786524232-0.3521419658070.230923571605-0.02859790112990.37020611741-0.536507726444-0.2004083940310.469083394632-0.05289364012550.04482015611150.2853307854770.0731315452730.391142000181-16.416883770323.15333148086.58550032547
81.906297796711.396161831110.300188657081.75741200098-0.4615873373975.297853372210.1925889692430.3268267358491.01161888198-0.1298344912450.196570611999-0.0709928930229-0.654865727212-0.527436186871-0.09695825136570.309566796424-0.0831431894398-0.02854264725280.2452873182860.1908124519450.614753281859-0.46283500933241.17564936184.0469391577
93.790601636550.319278405191-0.1429737238621.038917091150.5366626696024.06750477829-0.1129586275680.0181196788344-0.195381528521-0.2006432292690.164314866851-0.04895360115760.245574513542-0.102261497523-0.07360729047970.2716230240470.03883563823360.02099904207950.1853848259210.03011711153750.4249451571650.71397900092328.32505216359.17434302477
101.527080328161.05509776740.103429140981.729406936280.6287012365940.759835957040.1446342350990.0963545158421-0.522944666139-0.3591110958040.4060781007550.09786146895690.419682485386-0.1732480940730.5409196452210.541406391564-0.134663788858-0.03759237353890.1293182954370.04673705751740.554888613436-15.694779075718.49637797357.39155494944
113.396539525660.396678813287-0.3284194358361.50513648019-0.6839365093112.2765665165-0.0665351948290.155705345997-0.820211485189-0.4224089573570.263904891360.07024586865240.532321472866-0.426042172215-0.1550763076140.549839913857-0.02839233273040.02523097337290.246085006537-0.02857810403580.443207850208-11.938514367716.74371454515.97091694296
127.4673695484-0.41072067639-0.390112464934.23862290390.7740165473414.976101240840.0910068081347-0.3678872675631.197505793530.2992987273910.3178061175030.377454244026-1.06714538347-1.09371383078-0.3552875765820.5659080196260.206522638080.09160946219440.6915858683340.1857509342710.556907242474-18.6789251339-3.5645698107279.5882032683
132.91770253468-0.210968166275-0.3190235115022.38868655043-0.06948195648352.83296339683-0.0982363948230.7334140708480.00841515915937-0.3539306121170.2431744682270.549820026794-0.0910162827524-0.728913169372-0.08704846946120.447706889741-0.13600072454-0.1506037818630.752878424490.1822770256970.418847991328-12.8858458222-12.99465050969.9020250361
141.39685520839-0.648029052609-1.892456654860.7092343083832.084664887826.129515199310.554996932123-0.1987687683111.201280747520.3237643954470.653626481362-1.18181630857-1.03847601233-0.0275705981445-0.928720194490.5464578205630.0185763746280.07436072861750.585674512150.2908224893591.4473179982640.205210457661.2252467253-10.4624334237
152.949086802411.94679242267-1.717797262834.170718216391.151421681462.801666598350.1551856839450.8607473671591.154464302820.02368290716580.4076473785920.096134945778-0.235809339732-0.176769179102-0.5758486656960.632157862394-0.06984646812860.04810270377710.9502432674320.3686378344990.88099580155432.558413356954.1699977344-16.0721218937
166.97260923109-1.637847581121.928720333833.538344251524.687970731418.92613561883-0.258935370854-1.672727085340.1041781583760.5769549082330.27885784001-1.189310509780.2078784161671.246468430190.04754026302440.569239493515-0.0005206115192380.05954686129931.174739807750.2626451564360.88568062588634.137086964948.8404522923-1.44944113281
178.139240847772.08246509203-5.893790816042.8381034868-0.6680895499958.28186731194-0.2769015463260.307203958013-0.500797616920.139519182995-0.400200612708-1.27255492605-0.9883189956223.307669149240.6828796565080.627659553782-0.261763137786-0.07529906847161.299621453430.3574485164741.2754784640546.303402109448.0971366269-5.98933847401
186.966123916391.88201755738-0.654337672333.568452337040.3024232430133.41866486534-0.04661337366261.257378293540.184998796426-0.4162981706690.223060118927-0.0885783159267-0.106578654356-0.0132877132616-0.177024159230.481660101372-0.01427165837380.1513218133380.8187037346770.2773417262740.55938071096424.543665066942.9377723827-15.0331088466
190.6087210532931.168360191381.318469211335.092744789533.509615192613.2008037346-0.7476318136881.13582822407-0.138026074043-1.394543638280.586479924026-0.5163159433280.1124910608190.425146498850.2962562496030.996111175972-0.2312595331260.1382836700981.827717118260.1528553699070.54368609572623.106456992237.7028377566-30.7531407739
200.0959422712016-0.240743244137-0.1225865949460.6059177749790.3091273969110.156825325093-0.1670606172690.300111587286-0.0731252210985-0.789442667658-0.0356049089856-0.08723662827290.648798771983-0.2849735511660.1118520000711.20022006101-0.3675747181810.09190279662851.882535662780.3134804808630.54070378571511.656395763337.8193975029-31.8548907489
210.235913672848-0.897766301371-0.4477992544153.511266597141.344337079062.61392213416-0.05442916732730.7316670004650.8497630839110.0032196042980.413450732670.2585397323020.3769979096860.166444059319-0.2441408147420.3656404261430.02860493425480.000400348086860.7595912960130.3689264383390.52677385099727.300574737848.2693365049-10.4766252031
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 19 through 109 )AA19 - 1091 - 91
22chain 'A' and (resid 110 through 293 )AA110 - 29392 - 275
33chain 'A' and (resid 294 through 433 )AA294 - 433276 - 415
44chain 'A' and (resid 434 through 614 )AA434 - 614416 - 596
55chain 'B' and (resid 19 through 81 )BE19 - 811 - 63
66chain 'B' and (resid 82 through 157 )BE82 - 15764 - 139
77chain 'B' and (resid 158 through 317 )BE158 - 317140 - 299
88chain 'B' and (resid 318 through 352 )BE318 - 352300 - 334
99chain 'B' and (resid 353 through 433 )BE353 - 433335 - 415
1010chain 'B' and (resid 434 through 464 )BE434 - 464416 - 446
1111chain 'B' and (resid 465 through 614 )BE465 - 614447 - 596
1212chain 'E' and (resid 334 through 380 )EN334 - 3801 - 46
1313chain 'E' and (resid 381 through 527 )EN381 - 52747 - 192
1414chain 'F' and (resid 331 through 342 )FO331 - 3421 - 12
1515chain 'F' and (resid 343 through 364 )FO343 - 36413 - 34
1616chain 'F' and (resid 365 through 380 )FO365 - 38035 - 50
1717chain 'F' and (resid 381 through 394 )FO381 - 39451 - 64
1818chain 'F' and (resid 395 through 459 )FO395 - 45965 - 129
1919chain 'F' and (resid 460 through 479 )FO460 - 479130 - 149
2020chain 'F' and (resid 480 through 494 )FO480 - 494150 - 164
2121chain 'F' and (resid 495 through 527 )FO495 - 527165 - 194

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