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- PDB-8vqr: Crystal structure of chimeric SARS-CoV-2 RBD complexed with chime... -

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Basic information

Entry
Database: PDB / ID: 8vqr
TitleCrystal structure of chimeric SARS-CoV-2 RBD complexed with chimeric raccoon dog ACE2
Components
  • Angiotensin-converting enzyme,Processed angiotensin-converting enzyme 2
  • Spike protein S1
KeywordsHYDROLASE/VIRAL PROTEIN / SARS2 / CELL INVASION / HYDROLASE-VIRAL PROTEIN complex / HYDROLASE
Function / homology
Function and homology information


Hydrolases; Acting on peptide bonds (peptidases) / 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 / positive regulation of gap junction assembly / regulation of systemic arterial blood pressure by renin-angiotensin / tryptophan transport / regulation of cardiac conduction ...Hydrolases; Acting on peptide bonds (peptidases) / 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 / positive regulation of gap junction assembly / regulation of systemic arterial blood pressure by renin-angiotensin / tryptophan transport / regulation of cardiac conduction / maternal process involved in female pregnancy / peptidyl-dipeptidase activity / regulation of vasoconstriction / transporter activator activity / Metabolism of Angiotensinogen to Angiotensins / carboxypeptidase activity / angiotensin maturation / viral life cycle / Attachment and Entry / receptor-mediated endocytosis of virus by host cell / metallocarboxypeptidase activity / positive regulation of cardiac muscle contraction / regulation of cytokine production / blood vessel diameter maintenance / negative regulation of smooth muscle cell proliferation / brush border membrane / negative regulation of ERK1 and ERK2 cascade / positive regulation of reactive oxygen species metabolic process / metallopeptidase activity / endocytic vesicle membrane / regulation of cell population proliferation / virus receptor activity / regulation of inflammatory response / symbiont-mediated disruption of host tissue / endopeptidase activity / Maturation of spike protein / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / viral translation / host extracellular space / symbiont-mediated-mediated suppression of host tetherin activity / Induction of Cell-Cell Fusion / Potential therapeutics for SARS / structural constituent of virion / membrane fusion / entry receptor-mediated virion attachment to host cell / Attachment and Entry / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / positive regulation of viral entry into host cell / receptor-mediated virion attachment to host cell / host cell surface receptor binding / cilium / symbiont-mediated suppression of host innate immune response / apical plasma membrane / receptor ligand activity / membrane raft / endocytosis involved in viral entry into host cell / endoplasmic reticulum lumen / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / symbiont entry into host cell / virion attachment to host cell / SARS-CoV-2 activates/modulates innate and adaptive immune responses / host cell plasma membrane / virion membrane / cell surface / negative regulation of transcription by RNA polymerase II / proteolysis / extracellular space / extracellular exosome / extracellular region / zinc ion binding / metal ion binding / identical protein binding / membrane / plasma membrane / cytoplasm
Similarity search - Function
Collectrin domain / Renal amino acid transporter / Collectrin-like domain profile. / Peptidase M2, peptidyl-dipeptidase A / Angiotensin-converting enzyme / Peptidase family M2 domain profile. / Neutral zinc metallopeptidases, zinc-binding region signature. / Spike (S) protein S1 subunit, receptor-binding domain, SARS-CoV-2 / Spike (S) protein S1 subunit, N-terminal domain, SARS-CoV-like / Coronavirus spike glycoprotein S1, C-terminal ...Collectrin domain / Renal amino acid transporter / Collectrin-like domain profile. / Peptidase M2, peptidyl-dipeptidase A / Angiotensin-converting enzyme / Peptidase family M2 domain profile. / Neutral zinc metallopeptidases, zinc-binding region signature. / Spike (S) protein S1 subunit, receptor-binding domain, SARS-CoV-2 / Spike (S) protein S1 subunit, N-terminal domain, SARS-CoV-like / Coronavirus spike glycoprotein S1, C-terminal / Coronavirus spike glycoprotein S1, C-terminal / Spike glycoprotein, N-terminal domain superfamily / Spike S1 subunit, receptor binding domain superfamily, betacoronavirus / Spike glycoprotein, betacoronavirus / Betacoronavirus spike (S) glycoprotein S1 subunit N-terminal (NTD) domain profile. / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / Spike (S) protein S1 subunit, receptor-binding domain, betacoronavirus / Betacoronavirus spike glycoprotein S1, receptor binding / Spike glycoprotein S1, N-terminal domain, betacoronavirus-like / Betacoronavirus-like spike glycoprotein S1, N-terminal / Spike glycoprotein S2 superfamily, coronavirus / Spike glycoprotein S2, coronavirus, heptad repeat 1 / Spike glycoprotein S2, coronavirus, heptad repeat 2 / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 1 (HR1) region profile. / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 2 (HR2) region profile. / Spike glycoprotein S2, coronavirus / Coronavirus spike glycoprotein S2
Similarity search - Domain/homology
Angiotensin-converting enzyme / Spike glycoprotein / Angiotensin-converting enzyme 2
Similarity search - Component
Biological speciesNyctereutes procyonoides (raccoon dog)
Homo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 2.565 Å
AuthorsHsueh, F.-C. / 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: Plos Pathog. / Year: 2024
Title: Structural basis for raccoon dog receptor recognition by SARS-CoV-2.
Authors: Hsueh, F.C. / Shi, K. / Mendoza, A. / Bu, F. / Zhang, W. / Aihara, H. / Li, F.
History
DepositionJan 19, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 1, 2024Provider: repository / Type: Initial release
Revision 1.1May 8, 2024Group: Database references / Category: citation / citation_author / Item: _citation.title
Revision 1.2Nov 6, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification
Revision 1.3Nov 13, 2024Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

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


Theoretical massNumber of molelcules
Total (without water)197,47519
Polymers192,3664
Non-polymers5,10915
Water28816
1
A: Angiotensin-converting enzyme,Processed angiotensin-converting enzyme 2
E: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)98,7789
Polymers96,1832
Non-polymers2,5957
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Angiotensin-converting enzyme,Processed angiotensin-converting enzyme 2
F: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)98,69710
Polymers96,1832
Non-polymers2,5148
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)80.961, 118.107, 112.233
Angle α, β, γ (deg.)90.00, 92.89, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 2 types, 4 molecules ABEF

#1: Protein Angiotensin-converting enzyme,Processed angiotensin-converting enzyme 2


Mass: 70028.492 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Nyctereutes procyonoides (raccoon dog), (gene. exp.) Homo sapiens (human)
Gene: ACE2, NYPRO_LOCUS14582, ACE2, UNQ868/PRO1885 / Production host: Spodoptera frugiperda (fall armyworm)
References: UniProt: B4XEP4, UniProt: Q9BYF1, Hydrolases; Acting on peptide bonds (peptidases)
#2: Protein Spike protein S1


Mass: 26154.381 Da / Num. of mol.: 2 / Fragment: receptor-binding domain
Mutation: Q321V, T323S, E324G, S325D, I326V, A348P, N354E, R357K, A372T, S373F, P384A, T393S, I402V, R403K, E406D, K417V, T430M, I434L, S438T, N439R, L441I, S443A, V445S, G446T, L452K, H519N, K529L, N532D, V534I, N536S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Gene: S, 2 / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: P0DTC2

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Sugars , 7 types, 9 molecules

#3: Polysaccharide alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 367.349 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
LFucpa1-6DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,2,1/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2/a6-b1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(6+1)][a-L-Fucp]{}}LINUCSPDB-CARE
#4: Polysaccharide beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4) ...beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 894.823 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,5,4/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1221m-1a_1-5]/1-1-2-2-3/a4-b1_a6-e1_b4-c1_c4-d1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(4+1)][b-D-Manp]{}}}[(6+1)][a-L-Fucp]{}}LINUCSPDB-CARE
#5: 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.: 2
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
#6: Polysaccharide alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-D-mannopyranose-(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: 748.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/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)][a-D-Manp]{}}}}LINUCSPDB-CARE
#7: Polysaccharide alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 894.823 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/4,5,4/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5]/1-1-2-3-4/a4-b1_a6-e1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}[(6+1)][a-L-Fucp]{}}LINUCSPDB-CARE
#8: 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.: 1
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
#11: 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.: 2
Source method: isolated from a genetically manipulated source
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, 22 molecules

#9: Chemical ChemComp-ZN / ZINC ION


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


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


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


Mass: 18.015 Da / Num. of mol.: 16 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN
Has protein modificationY

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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: 55.85 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop
Details: 100 mM Tris (pH 8-8.5), 18-22% PEG 6000, 100 mM NaCl and ethylene glycol (0.5-2%)

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-1 / Wavelength: 0.9795 Å
DetectorType: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Oct 16, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 2.565→112.091 Å / Num. obs: 42428 / % possible obs: 62.8 % / Redundancy: 3.9 % / Rmerge(I) obs: 0.049 / Rpim(I) all: 0.028 / Rrim(I) all: 0.057 / Net I/σ(I): 9.8 / Num. measured all: 166083
Reflection shellResolution: 2.565→2.838 Å / % possible obs: 12.1 % / Redundancy: 4 % / Rmerge(I) obs: 0.733 / Num. measured all: 8531 / Num. unique obs: 2121 / Rpim(I) all: 0.42 / Rrim(I) all: 0.847 / Net I/σ(I) obs: 1.6

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
Aimlessdata scaling
XDSdata reduction
PHENIXphasing
RefinementMethod to determine structure: FOURIER SYNTHESIS / Resolution: 2.565→58.41 Å / SU ML: 0.33 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 36.25 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2642 2202 5.19 %
Rwork0.2138 --
obs0.2165 42417 62.76 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.565→58.41 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12781 0 329 16 13126
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_dihedral_angle_d13.0514934
X-RAY DIFFRACTIONf_chiral_restr0.0611991
X-RAY DIFFRACTIONf_plane_restr0.0032329
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.565-2.620.661250.394395X-RAY DIFFRACTION2
2.62-2.680.3945210.4171333X-RAY DIFFRACTION8
2.68-2.750.4807340.3761578X-RAY DIFFRACTION15
2.75-2.820.3831340.3725815X-RAY DIFFRACTION20
2.82-2.910.2543350.35891054X-RAY DIFFRACTION26
2.91-30.3378730.35051413X-RAY DIFFRACTION35
3-3.110.38641120.35051908X-RAY DIFFRACTION48
3.11-3.230.36821280.33592735X-RAY DIFFRACTION68
3.23-3.380.37882030.28943324X-RAY DIFFRACTION83
3.38-3.560.35282310.26293863X-RAY DIFFRACTION98
3.56-3.780.30562430.23373989X-RAY DIFFRACTION100
3.78-4.070.24862810.1983942X-RAY DIFFRACTION100
4.07-4.480.23052350.1793977X-RAY DIFFRACTION99
4.48-5.130.2141540.17284075X-RAY DIFFRACTION100
5.13-6.460.25171860.20864032X-RAY DIFFRACTION100
6.46-58.410.22012270.18484082X-RAY DIFFRACTION99
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)
12.06670.2023-0.45510.49470.74041.3977-0.2668-0.2403-0.4531-0.0041-0.5185-0.6810.56870.3147-0.09180.7521-0.03910.07020.84560.49040.809119.4563-21.020259.331
23.11110.8152-1.64091.8629-1.26812.0223-0.36520.0425-0.3811-0.18080.1232-0.28770.60660.0329-0.03360.17090.05340.02970.44360.10390.365639.6971-3.143843.3632
32.1417-0.3043-1.4212.3581-2.06813.17250.4006-0.19480.83361.2623-0.6375-0.908-1.24530.6470.89950.7742-0.3685-0.37171.00420.53330.932918.97757.353757.9132
42.14010.9816-0.85461.3107-1.33191.4377-0.28870.84450.2229-0.54340.33030.08210.3136-0.6209-0.27710.21070.07620.02260.53830.28450.416830.1019-0.576338.2787
52.07550.67220.29081.1548-0.7390.7972-0.02630.94740.0005-0.82150.35890.15230.5924-0.5847-0.29641.27260.12190.06821.24470.2580.5495-1.368434.392-16.0326
61.68430.74790.51962.7407-2.23842.6930.01330.70370.7372-0.16170.30660.4841-0.8012-0.774-0.27670.60270.15750.02950.89260.37020.6731-25.903334.27245.0448
71.3003-0.1849-0.15651.7755-0.30271.2197-0.09950.6433-0.3627-0.63360.20280.11290.0336-0.22210.08890.19480.01260.21880.3949-0.03190.1258-14.86617.11439.5709
82.0344-0.5082-0.3592.18440.75941.42670.00260.23170.467-0.3992-0.1006-0.1128-0.482-0.25720.11030.18840.1667-0.03910.43980.09250.30932.893537.080410.4756
91.80590.5454-0.81721.7023-0.71971.396-0.19250.4243-0.2218-0.43810.2171-0.04660.3754-0.3384-0.01040.29970.00780.07660.38140.03090.1862-8.218718.16829.1529
104.8663-2.3863-1.81768.94473.35647.0610.1797-0.5297-0.04530.1135-0.1711.1329-1.5592-1.4461-0.00830.73930.12150.02830.95180.03880.3563-15.0836-9.936983.3919
117.7919-2.70550.00154.16960.92368.7888-0.2744-0.05531.64071.09730.32750.7766-1.9205-2.4748-0.0741.37330.54430.11621.14420.33041.067-19.15761.811575.5646
120.3139-0.64220.77247.2946-0.9541.96590.24590.7810.08670.0612-0.2790.4912-1.1219-0.8528-0.24470.4852-0.0921-0.11060.94950.14770.3325-10.373-10.40572.0193
131.7284-0.20911.15422.0802-0.02322.6106-0.05050.3881-0.2119-0.3071-0.05930.46910.0791-0.8133-0.09170.5756-0.2087-0.19430.92870.02150.3135-7.0899-17.833669.5989
143.8367-1.5325-1.56084.8464-0.98894.0974-0.2440.4086-0.228-0.14-0.2149-0.0134-0.1452-0.13790.460.5093-0.2126-0.13010.56530.03290.2574-0.5941-17.54670.695
152.66364.42520.03557.46350.02790.0091-0.3318-0.06090.82690.4415-0.31862.3658-0.294-1.23580.42152.2699-0.21240.28362.4626-0.00981.3864-32.3476-6.326280.432
161.19980.34440.03522.7193-0.50475.93460.17730.08710.3725-0.1579-0.1452-0.6618-0.82240.72550.59551.2006-0.05230.67351.01250.51861.678335.108957.5261-11.2376
171.85750.1167-2.13570.28390.82568.31670.477-0.66770.0695-0.4878-0.4209-1.6408-0.42832.6747-0.09081.32110.04840.82081.44980.41112.149742.475756.9068-12.584
181.47363.0088-1.6447.8546-0.25567.49171.1252-1.17880.12851.1559-1.1792-0.1108-1.12510.24080.06561.34520.28540.44941.47160.33061.489135.945250.94381.6113
198.28155.1147-0.19413.1828-0.55427.7086-0.0182-0.03550.470.2385-0.21710.2706-0.74381.80650.21171.04480.13890.61851.20890.57651.739546.710245.7242-3.5107
200.5699-0.6903-0.25150.83230.29770.21140.13890.28530.1731-0.5631-0.2221-0.69340.18090.14320.33380.86650.34120.59580.6950.50741.083627.163343.6528-13.1594
213.6687-0.0267-0.86270.79340.49151.5986-0.42551.0478-0.2944-0.8635-0.0238-0.69030.2516-0.2711-0.42471.54240.28270.71411.17130.38231.10125.339939.2379-29.0449
223.71532.0078-2.32531.3672-1.33111.4746-0.04871.5499-0.0026-1.5014-0.2252-0.17770.8442-0.4934-0.01471.34170.46750.3421.03710.24340.703513.955841.7532-19.6817
230.1152-0.4384-0.72731.70012.74534.57750.3892-0.36340.2598-0.58450.0346-0.7486-0.63481.67630.06560.97710.19510.43731.29350.48721.0640.72850.7032-9.8626
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 21 through 129 )
2X-RAY DIFFRACTION2chain 'A' and (resid 130 through 293 )
3X-RAY DIFFRACTION3chain 'A' and (resid 294 through 431 )
4X-RAY DIFFRACTION4chain 'A' and (resid 432 through 614 )
5X-RAY DIFFRACTION5chain 'B' and (resid 20 through 129 )
6X-RAY DIFFRACTION6chain 'B' and (resid 130 through 194 )
7X-RAY DIFFRACTION7chain 'B' and (resid 195 through 293 )
8X-RAY DIFFRACTION8chain 'B' and (resid 294 through 387 )
9X-RAY DIFFRACTION9chain 'B' and (resid 388 through 614 )
10X-RAY DIFFRACTION10chain 'E' and (resid 335 through 364 )
11X-RAY DIFFRACTION11chain 'E' and (resid 365 through 393 )
12X-RAY DIFFRACTION12chain 'E' and (resid 394 through 409 )
13X-RAY DIFFRACTION13chain 'E' and (resid 410 through 479 )
14X-RAY DIFFRACTION14chain 'E' and (resid 480 through 516 )
15X-RAY DIFFRACTION15chain 'E' and (resid 517 through 527 )
16X-RAY DIFFRACTION16chain 'F' and (resid 331 through 353 )
17X-RAY DIFFRACTION17chain 'F' and (resid 354 through 364 )
18X-RAY DIFFRACTION18chain 'F' and (resid 365 through 377 )
19X-RAY DIFFRACTION19chain 'F' and (resid 378 through 393 )
20X-RAY DIFFRACTION20chain 'F' and (resid 394 through 459 )
21X-RAY DIFFRACTION21chain 'F' and (resid 460 through 479 )
22X-RAY DIFFRACTION22chain 'F' and (resid 480 through 506 )
23X-RAY DIFFRACTION23chain 'F' and (resid 507 through 527 )

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