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- PDB-8tj6: CRYSTAL STRUCTURE OF THE A/Beijing/353/1989(H3N2) INFLUENZA VIRUS... -

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Basic information

Entry
Database: PDB / ID: 8tj6
TitleCRYSTAL STRUCTURE OF THE A/Beijing/353/1989(H3N2) INFLUENZA VIRUS HEMAGGLUTININ WITH HUMAN RECEPTOR ANALOG 6'-SLN
Components(Hemagglutinin ...) x 2
KeywordsVIRAL PROTEIN / INFLUENZA / HEMAGGLUTININ / RECEPTOR
Function / homology
Function and homology information


viral budding from plasma membrane / clathrin-dependent endocytosis of virus by host cell / host cell surface receptor binding / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / host cell plasma membrane / virion membrane / membrane
Similarity search - Function
Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B / Viral capsid/haemagglutinin protein
Similarity search - Domain/homology
Biological speciesInfluenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.85 Å
AuthorsWu, N.C. / Zhu, X. / Wilson, I.A.
Funding support United States, 2items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) United States
Bill & Melinda Gates Foundation United States
CitationJournal: Cell Host Microbe / Year: 2024
Title: Evolution of human H3N2 influenza virus receptor specificity has substantially expanded the receptor-binding domain site.
Authors: Thompson, A.J. / Wu, N.C. / Canales, A. / Kikuchi, C. / Zhu, X. / de Toro, B.F. / Canada, F.J. / Worth, C. / Wang, S. / McBride, R. / Peng, W. / Nycholat, C.M. / Jimenez-Barbero, J. / ...Authors: Thompson, A.J. / Wu, N.C. / Canales, A. / Kikuchi, C. / Zhu, X. / de Toro, B.F. / Canada, F.J. / Worth, C. / Wang, S. / McBride, R. / Peng, W. / Nycholat, C.M. / Jimenez-Barbero, J. / Wilson, I.A. / Paulson, J.C.
History
DepositionJul 20, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 14, 2024Provider: repository / Type: Initial release
Revision 1.1Feb 28, 2024Group: Database references / Category: citation / Item: _citation.journal_volume / _citation.page_first

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Hemagglutinin HA1 chain
B: Hemagglutinin HA2 chain
C: Hemagglutinin HA1 chain
D: Hemagglutinin HA2 chain
E: Hemagglutinin HA1 chain
F: Hemagglutinin HA2 chain
G: Hemagglutinin HA1 chain
H: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)236,48036
Polymers223,8958
Non-polymers12,58628
Water2,090116
1
A: Hemagglutinin HA1 chain
B: Hemagglutinin HA2 chain
hetero molecules

A: Hemagglutinin HA1 chain
B: Hemagglutinin HA2 chain
hetero molecules

A: Hemagglutinin HA1 chain
B: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)176,38024
Polymers167,9216
Non-polymers8,45918
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_675-y+1,x-y+2,z1
crystal symmetry operation3_465-x+y-1,-x+1,z1
2
C: Hemagglutinin HA1 chain
D: Hemagglutinin HA2 chain
hetero molecules

C: Hemagglutinin HA1 chain
D: Hemagglutinin HA2 chain
hetero molecules

C: Hemagglutinin HA1 chain
D: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)178,13927
Polymers167,9216
Non-polymers10,21821
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_785-y+2,x-y+3,z1
crystal symmetry operation3_475-x+y-1,-x+2,z1
3
E: Hemagglutinin HA1 chain
F: Hemagglutinin HA2 chain
hetero molecules

E: Hemagglutinin HA1 chain
F: Hemagglutinin HA2 chain
hetero molecules

E: Hemagglutinin HA1 chain
F: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)177,04327
Polymers167,9216
Non-polymers9,12221
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_685-y+1,x-y+3,z1
crystal symmetry operation3_365-x+y-2,-x+1,z1
4
G: Hemagglutinin HA1 chain
H: Hemagglutinin HA2 chain
hetero molecules

G: Hemagglutinin HA1 chain
H: Hemagglutinin HA2 chain
hetero molecules

G: Hemagglutinin HA1 chain
H: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)177,87830
Polymers167,9216
Non-polymers9,95724
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_675-y+1,x-y+2,z1
crystal symmetry operation3_465-x+y-1,-x+1,z1
Unit cell
Length a, b, c (Å)100.224, 100.224, 689.207
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number146
Space group name H-MH3
Components on special symmetry positions
IDModelComponents
11F-322-

HOH

21F-323-

HOH

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Components

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Hemagglutinin ... , 2 types, 8 molecules ACEGBDFH

#1: Protein
Hemagglutinin HA1 chain


Mass: 35932.492 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/Beijing/353/1989(H3N2) / Gene: HA / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: O11283
#2: Protein
Hemagglutinin HA2 chain


Mass: 20041.195 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/Beijing/353/1989(H3N2) / Gene: HA / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: O11283

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Sugars , 7 types, 28 molecules

#3: Polysaccharide
alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 910.823 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,5,4/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3/a4-b1_b4-c1_c3-d1_c6-e1WURCSPDB2Glycan 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-D-Manp]{}}}}LINUCSPDB-CARE
#4: 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
#5: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta- ...2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 570.542 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-1-2/a4-b1_a6-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}[(6+1)][a-L-Fucp]{}}LINUCSPDB-CARE
#6: Polysaccharide beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1- ...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: 732.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1221m-1a_1-5]/1-1-2-3/a4-b1_a6-d1_b4-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}[(6+1)][a-L-Fucp]{}}LINUCSPDB-CARE
#7: Polysaccharide N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose


Type: oligosaccharide / Mass: 471.411 Da / Num. of mol.: 1 / Source method: obtained synthetically
DescriptorTypeProgram
DNeup5Aca2-6DGalpb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,2,1/[a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2/a6-b2WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-Galp]{[(6+2)][a-D-Neup5Ac]{}}LINUCSPDB-CARE
#8: Polysaccharide N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 674.604 Da / Num. of mol.: 3 / Source method: obtained synthetically
DescriptorTypeProgram
DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,3,2/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a4-b1_b6-c2WURCSPDB2Glycan 1.1.0
[][b-D-GlcpNAc]{[(4+1)][b-D-Galp]{[(6+2)][a-D-Neup5Ac]{}}}LINUCSPDB-CARE
#9: 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.: 13
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6 / Feature type: SUBJECT OF INVESTIGATION
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 , 1 types, 116 molecules

#10: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 116 / 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: 2.98 Å3/Da / Density % sol: 58.66 %
Crystal growTemperature: 293 K / Method: vapor diffusion / Details: 1.0 M LiCl and 10% PEG-6000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 0.97946 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jan 21, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97946 Å / Relative weight: 1
ReflectionResolution: 2.85→45.93 Å / Num. obs: 59464 / % possible obs: 99.3 % / Redundancy: 6.7 % / CC1/2: 0.997 / Rpim(I) all: 0.06 / Rsym value: 0.14 / Net I/σ(I): 12
Reflection shellResolution: 2.85→2.95 Å / Mean I/σ(I) obs: 1.3 / Num. unique obs: 5953 / CC1/2: 0.842 / Rpim(I) all: 0.41 / Rsym value: 0.98

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.85→45.93 Å / SU ML: 0.4 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 33.39 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2754 2975 5.04 %
Rwork0.2285 --
obs0.2297 59075 98.37 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.85→45.93 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15450 0 832 116 16398
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00416645
X-RAY DIFFRACTIONf_angle_d0.69522544
X-RAY DIFFRACTIONf_dihedral_angle_d8.0242585
X-RAY DIFFRACTIONf_chiral_restr0.0452625
X-RAY DIFFRACTIONf_plane_restr0.0062848
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.85-2.90.42741490.33692453X-RAY DIFFRACTION92
2.9-2.950.28291520.30982721X-RAY DIFFRACTION99
2.95-30.32491410.29862643X-RAY DIFFRACTION99
3-3.060.31171290.29152668X-RAY DIFFRACTION97
3.06-3.120.36271540.2812648X-RAY DIFFRACTION98
3.12-3.190.27091550.27952678X-RAY DIFFRACTION99
3.19-3.270.2721110.26332725X-RAY DIFFRACTION100
3.27-3.350.29831590.25842734X-RAY DIFFRACTION100
3.35-3.440.29321610.25422676X-RAY DIFFRACTION99
3.44-3.540.31571180.25842706X-RAY DIFFRACTION99
3.54-3.650.28851340.22242631X-RAY DIFFRACTION98
3.65-3.780.28151380.2282675X-RAY DIFFRACTION97
3.78-3.940.23751510.21942672X-RAY DIFFRACTION99
3.94-4.110.28011430.20962688X-RAY DIFFRACTION99
4.12-4.330.21511460.19812707X-RAY DIFFRACTION99
4.33-4.60.29321170.18242690X-RAY DIFFRACTION98
4.6-4.960.19991400.2012658X-RAY DIFFRACTION98
4.96-5.460.24821150.20792681X-RAY DIFFRACTION99
5.46-6.240.29231580.22422737X-RAY DIFFRACTION100
6.25-7.860.28221170.24272690X-RAY DIFFRACTION99
7.86-45.930.26431870.19692619X-RAY DIFFRACTION98
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)
10.92160.0742-0.28391.09440.81984.2530.1166-0.2060.27790.0736-0.06640.0862-0.9930.1786-0.08670.68090.0071-0.00730.4668-0.04130.6367-53.6455108.025546.655
21.3144-1.5515-0.36931.81970.53396.8241-0.1607-1.56790.64561.1516-0.12270.0755-0.8504-0.1160.46361.37740.12750.12391.1356-0.2370.9432-62.452111.624283.2417
34.29060.2675-0.53952.71110.32343.4348-0.1019-0.7378-0.17170.56370.0682-0.0457-0.07780.0337-0.0161.027-0.00560.05491.0218-0.1150.5863-59.956199.293381.7752
41.0990.2326-0.25280.8226-0.33953.40180.03260.08470.42180.21620.09350.1061-0.7569-0.2461-0.11510.810.085-0.01740.6466-0.07750.7168-54.0428105.314544.3924
54.50780.6742-0.56135.21770.09261.68810.18470.7724-0.1092-1.10830.01250.351-0.72920.35240.12491.1550.08780.0581.07260.07290.5636-45.8117102.74072.8052
62.12271.4809-0.24512.6016-4.20189.1941-0.56960.8730.2195-0.41530.36040.0618-0.3565-1.6337-0.31861.01620.1939-0.05751.02790.09560.5324-55.2228104.8723.6202
70.20670.57060.75131.88652.34352.89290.5877-0.02530.7575-0.2967-0.6718-0.2154-0.6401-2.6771-0.02330.75920.16990.08471.08220.13830.9604-60.016298.82932.8496
86.1727-0.67644.52462.0239-3.68428.5922-0.5017-0.49651.27470.9052-0.4351-0.4142-1.0195-0.08870.84351.1224-0.0385-0.09840.5356-0.03870.8055-50.259698.675553.5833
91.53440.02460.86690.9884-1.11074.44010.05250.50940.0055-0.37160.0241-0.0793-0.30060.23280.11680.6270.03460.02050.55210.04710.4819-49.138594.611912.9915
100.7808-0.25720.11052.34571.13440.6276-0.00780.64620.152-0.374-0.4146-0.3225-0.2441-0.72290.1511.2614-0.1255-0.13391.38710.24880.7882-56.898999.3565-19.0719
110.4151-0.5620.74550.7030.02686.97-0.0047-0.2270.00850.32590.43240.3190.8275-1.6796-0.40140.3744-0.17380.02450.65610.06360.7444-68.9546135.5184134.3608
122.4109-0.71440.12831.4999-0.84310.5353-0.1982-1.3783-0.35750.78730.13850.34230.7719-0.8320.09031.481-0.34080.22671.53390.24630.6577-67.8347127.511173.3196
130.46610.89690.15832.25120.4740.76920.3108-1.2488-0.68931.808-0.32720.12240.57670.4338-0.04561.73720.04990.0291.40360.4960.7705-58.2559123.0225180.5897
140.7672-0.53511.05251.04491.4153.6810.22210.13050.06390.3652-0.12920.21450.6253-0.05990.38482.0651-0.23840.35731.96210.26970.7946-65.9978124.4944192.5609
153.19750.9241-0.55283.5012-0.34670.6309-0.4905-1.2106-0.93840.52221.102-0.27080.4689-1.1716-0.25351.981-0.0448-0.08851.40110.21910.5984-50.452123.2287182.5803
163.14551.5097-2.35681.92670.03723.6908-0.14580.0650.3689-0.2765-0.0593-0.16220.0941-0.92990.42052.39520.09170.15932.2090.00450.6942-61.0674135.9497199.722
173.87640.6842-0.48761.8031-0.94083.3829-0.0306-1.47130.25770.56650.0708-0.06280.72650.109-0.19961.5536-0.14460.06991.70320.11230.5416-54.7172132.8803185.2482
181.34730.138-0.8170.07940.40054.6594-0.002-0.5602-0.23280.5856-0.12350.13651.2655-0.88640.14380.9145-0.19270.13860.70210.13110.5545-64.3295132.1577151.5757
191.0024-0.72570.41090.50910.61832.0425-0.0307-0.3374-0.0518-0.3385-0.13080.1574-0.1647-0.70350.11690.221-0.1323-0.03790.53360.04090.7291-66.9433138.0231105.8765
205.452-0.25253.94812.85690.84422.36920.6663-0.0883-0.24590.3537-0.20210.1271.7307-0.2458-0.42870.4304-0.13020.0460.22410.02520.6575-60.848130.3167117.4616
211.24651.4798-1.99851.8945-2.50923.33410.89190.47670.1412-0.777-0.6887-0.04892.5302-0.76910.01611.53130.02460.15260.94990.21730.7349-55.345128.5931142.9649
221.65770.19022.11045.46990.60562.80370.0714-0.927-0.31210.9513-0.50411.07180.7937-1.20660.03210.7694-0.17030.07030.9904-0.03940.6137-60.6356139.569161.7254
230.5079-0.27760.08150.57540.24572.7514-0.0333-0.0391-0.0710.0362-0.00530.1057-0.2712-0.1610.07890.2333-0.0926-0.00580.259-0.01460.5505-56.6432142.4817124.6735
243.70981.3195-1.79252.9678-0.33344.75150.04080.3783-0.4936-0.55640.09250.25420.8038-0.3872-0.10760.3508-0.0716-0.10580.4398-0.0720.6173-58.8912133.358588.3509
251.77761.04361.31041.9606-1.52588.11530.1641-0.14950.25110.37340.3512-0.0479-2.27661.7210.0830.3944-0.01540.01480.0014-0.03740.7794-90.0545129.657276.3908
260.1556-0.7958-1.34410.50481.15377.22850.40220.07640.4464-0.26240.1655-0.414-0.85971.1489-0.42560.4693-0.17880.12180.6729-0.00470.7148-77.5198125.602843.7135
272.0812-1.0016-0.53860.95470.16283.88470.02470.86370.1141-0.9267-0.1207-0.3983-0.36911.1983-0.02780.789-0.080.30811.12780.06980.6067-77.1298117.621615.3479
282.79180.7789-0.87012.8173-0.16633.2046-0.19970.6912-0.1809-1.3606-0.3255-0.59130.12460.6170.42811.08070.11820.26721.19820.09070.619-77.4158113.61882.4861
294.60671.2119-0.59614.80430.74794.373-0.74261.69360.3238-2.6326-0.86840.4332-0.25930.32590.35881.95420.23850.02141.53380.01030.5987-87.0983120.786-8.8672
301.8909-0.6113-0.37053.71481.18031.5660.09930.82010.334-1.08350.1320.06740.03170.1423-0.30061.0844-0.09170.05591.37030.18930.4891-89.0728118.24843.8326
312.46350.3315-0.52663.06480.08123.8353-0.0940.3702-0.5010.10430.10370.59090.483-0.14120.03650.9570.05370.18190.8272-0.01030.5049-85.9749107.91368.5382
321.71351.0189-0.984610.30013.06660.10750.26340.0279-0.27380.0943-0.4378-0.05421.247-0.10280.44080.08750.1260.86930.10540.6197-79.3905119.336531.0273
330.66570.2561.05941.3711.19428.78750.14940.25180.2815-0.1335-0.2157-0.1012-0.7767-0.75020.03720.2794-0.12560.07090.3110.05680.6985-88.0126126.257956.7907
340.55250.337-0.38850.1419-0.21350.32890.1085-1.17910.85260.27410.34520.4292-1.08260.0499-0.1123-1.32290.78120.04560.0079-0.14070.9324-96.4315124.851180.749
351.05540.71782.60022.14990.96597.0654-0.02840.0084-0.02830.27030.1049-0.32590.08711.2574-0.06360.1716-0.0734-0.02450.5259-0.02730.6973-82.1987122.500679.9876
360.305-0.16161.20220.0923-0.67335.6240.0382-0.50020.62230.50880.4216-0.14340.6674-0.03650.07820.8120.10290.10860.7681-0.1630.8271-84.0618112.546248.1013
370.5076-0.04321.06170.58260.30423.5864-0.05760.05920.0533-0.1091-0.0266-0.0605-0.39350.18290.02560.1384-0.02550.00530.2382-0.00020.5772-94.1922120.62959.4603
382.34140.10450.55311.9637-0.84895.3779-0.1661-0.2586-0.17570.15830.2297-0.30120.27090.6557-0.05750.3663-0.0271-0.14230.33060.00760.5981-86.0634117.6267102.742
391.24440.2781-0.35770.2118-0.0724.80380.00580.04530.0501-0.11160.15090.2692-0.9003-1.2091-0.00620.93110.15450.0541.1169-0.02850.5532-69.053195.8959179.3379
401.72760.82140.92921.0544-0.70522.49170.40470.7572-0.2574-0.81840.02980.2233-0.7817-1.3645-0.081.9660.3499-0.11821.82270.13580.6974-67.8719103.8731140.3218
410.9265-0.59211.25620.6008-0.9352.19290.08481.1710.5578-0.7306-0.67960.0071-0.7151-0.04740.25272.20040.12640.0671.9090.37260.8885-58.3396108.3835133.1135
422.3101-0.9374-2.91414.15083.08794.0821-0.2088-0.66050.0216-1.2260.06080.2928-1.14680.36320.33722.56090.1638-0.31892.24140.26050.797-66.1343106.7978121.1158
431.8165-0.71040.1231.26290.19041.2117-1.01890.82920.4917-1.0060.4659-0.2021-0.20440.24420.11412.5191-0.1071-0.04841.67550.09060.7005-50.6252108.1559131.0848
440.0464-0.27960.15392.096-0.80792.3077-0.55631.01410.0725-1.01420.20370.3712-1.3289-0.09070.0531.8373-0.1836-0.07253.1724-0.0920.8247-61.280395.5783113.8676
453.43870.49940.50991.8298-0.59681.690.0741.126-1.3239-0.78580.2606-0.1231-0.2933-0.15060.06712.16320.3792-0.17691.94530.01480.818-58.006595.1052126.461
461.31991.0575-0.50721.0856-0.30650.2744-0.99670.84590.4243-0.90540.68620.3315-1.77050.80690.05372.1271-0.1037-0.11051.93150.21220.7065-52.8454105.3451133.3505
471.4946-0.78460.32581.8638-1.56764.3484-0.07860.41480.2278-0.5024-0.05440.1042-0.4616-0.96130.00831.07480.1163-0.11081.16510.05830.6096-67.065396.6416169.8693
481.80620.4809-0.73322.75962.05845.509-0.1754-0.0573-0.011-0.0397-0.06020.2237-0.0557-0.51140.18820.88710.05410.0130.86040.04630.501-64.29396.7753202.6183
490.0455-0.01670.22990.0082-0.05172.10381.0020.341-0.31540.6633-0.74390.3394-0.8850.081-0.0511.87070.1341-0.11541.32520.25280.9477-55.808102.3297170.628
501.554-0.0516-1.91731.27481.21356.91330.07660.34720.0507-0.23480.050.0743-0.127-0.5264-0.08690.73460.0770.04450.8204-0.010.5216-57.333489.3211175.645
512.7168-0.21490.75481.9392-0.72992.31320.0862-0.74010.18490.82760.11570.22550.17980.1219-0.21611.23980.12570.1191.251-0.09710.6037-58.735996.2158223.9142
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 9 through 122 )
2X-RAY DIFFRACTION2chain 'A' and (resid 123 through 146 )
3X-RAY DIFFRACTION3chain 'A' and (resid 147 through 247 )
4X-RAY DIFFRACTION4chain 'A' and (resid 248 through 325 )
5X-RAY DIFFRACTION5chain 'B' and (resid 1 through 21 )
6X-RAY DIFFRACTION6chain 'B' and (resid 22 through 55 )
7X-RAY DIFFRACTION7chain 'B' and (resid 56 through 60 )
8X-RAY DIFFRACTION8chain 'B' and (resid 61 through 75 )
9X-RAY DIFFRACTION9chain 'B' and (resid 76 through 145 )
10X-RAY DIFFRACTION10chain 'B' and (resid 146 through 172 )
11X-RAY DIFFRACTION11chain 'C' and (resid 10 through 65 )
12X-RAY DIFFRACTION12chain 'C' and (resid 66 through 104 )
13X-RAY DIFFRACTION13chain 'C' and (resid 105 through 136 )
14X-RAY DIFFRACTION14chain 'C' and (resid 137 through 163 )
15X-RAY DIFFRACTION15chain 'C' and (resid 164 through 184 )
16X-RAY DIFFRACTION16chain 'C' and (resid 185 through 201 )
17X-RAY DIFFRACTION17chain 'C' and (resid 202 through 247 )
18X-RAY DIFFRACTION18chain 'C' and (resid 248 through 325 )
19X-RAY DIFFRACTION19chain 'D' and (resid 1 through 30 )
20X-RAY DIFFRACTION20chain 'D' and (resid 31 through 56 )
21X-RAY DIFFRACTION21chain 'D' and (resid 57 through 61 )
22X-RAY DIFFRACTION22chain 'D' and (resid 62 through 75 )
23X-RAY DIFFRACTION23chain 'D' and (resid 76 through 137 )
24X-RAY DIFFRACTION24chain 'D' and (resid 138 through 172 )
25X-RAY DIFFRACTION25chain 'E' and (resid 9 through 33 )
26X-RAY DIFFRACTION26chain 'E' and (resid 34 through 65 )
27X-RAY DIFFRACTION27chain 'E' and (resid 66 through 132 )
28X-RAY DIFFRACTION28chain 'E' and (resid 133 through 184 )
29X-RAY DIFFRACTION29chain 'E' and (resid 185 through 201 )
30X-RAY DIFFRACTION30chain 'E' and (resid 202 through 228 )
31X-RAY DIFFRACTION31chain 'E' and (resid 229 through 247 )
32X-RAY DIFFRACTION32chain 'E' and (resid 248 through 300 )
33X-RAY DIFFRACTION33chain 'E' and (resid 301 through 325 )
34X-RAY DIFFRACTION34chain 'F' and (resid 1 through 10 )
35X-RAY DIFFRACTION35chain 'F' and (resid 11 through 56 )
36X-RAY DIFFRACTION36chain 'F' and (resid 57 through 61 )
37X-RAY DIFFRACTION37chain 'F' and (resid 62 through 137 )
38X-RAY DIFFRACTION38chain 'F' and (resid 138 through 172 )
39X-RAY DIFFRACTION39chain 'G' and (resid 10 through 65 )
40X-RAY DIFFRACTION40chain 'G' and (resid 66 through 104 )
41X-RAY DIFFRACTION41chain 'G' and (resid 105 through 136 )
42X-RAY DIFFRACTION42chain 'G' and (resid 137 through 163 )
43X-RAY DIFFRACTION43chain 'G' and (resid 164 through 184 )
44X-RAY DIFFRACTION44chain 'G' and (resid 185 through 201 )
45X-RAY DIFFRACTION45chain 'G' and (resid 202 through 228 )
46X-RAY DIFFRACTION46chain 'G' and (resid 229 through 265 )
47X-RAY DIFFRACTION47chain 'G' and (resid 266 through 325 )
48X-RAY DIFFRACTION48chain 'H' and (resid 1 through 56 )
49X-RAY DIFFRACTION49chain 'H' and (resid 57 through 61 )
50X-RAY DIFFRACTION50chain 'H' and (resid 62 through 125 )
51X-RAY DIFFRACTION51chain 'H' and (resid 126 through 172 )

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