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- PDB-8tj4: CRYSTAL STRUCTURE OF THE A/Bangkok/1/1979(H3N2) INFLUENZA VIRUS H... -

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Basic information

Entry
Database: PDB / ID: 8tj4
TitleCRYSTAL STRUCTURE OF THE A/Bangkok/1/1979(H3N2) INFLUENZA VIRUS HEMAGGLUTININ WITH HUMAN RECEPTOR ANALOG 6'-SLNLN
Components(Hemagglutinin ...) x 2
KeywordsVIRAL PROTEIN / INFLUENZA / HEMAGGLUTININ / RECEPTOR
Function / homology
Function and homology information


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
DI(HYDROXYETHYL)ETHER / Hemagglutinin
Similarity search - Component
Biological speciesInfluenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.95 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)238,71544
Polymers223,1098
Non-polymers15,60636
Water31,8691769
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)178,66533
Polymers167,3326
Non-polymers11,33327
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
Buried area44560 Å2
ΔGint-12 kcal/mol
Surface area60730 Å2
MethodPISA
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)179,08527
Polymers167,3326
Non-polymers11,75321
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
Buried area46050 Å2
ΔGint24 kcal/mol
Surface area61300 Å2
MethodPISA
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)178,77339
Polymers167,3326
Non-polymers11,44133
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
Buried area47920 Å2
ΔGint40 kcal/mol
Surface area59110 Å2
MethodPISA
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)179,62333
Polymers167,3326
Non-polymers12,29027
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
Buried area47900 Å2
ΔGint56 kcal/mol
Surface area61570 Å2
MethodPISA
Unit cell
Length a, b, c (Å)100.655, 100.655, 687.903
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number146
Space group name H-MH3

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Components

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Hemagglutinin ... , 2 types, 8 molecules ACEGBDFH

#1: Protein
Hemagglutinin HA1 chain


Mass: 35722.184 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/Bangkok/1/1979 H3N2 / Gene: HA / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: P03441
#2: Protein
Hemagglutinin HA2 chain


Mass: 20055.184 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/Bangkok/1/1979(H3N2) / Gene: HA / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: P03441

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Sugars , 8 types, 29 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.: 9
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.: 3
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 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.: 3
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
#6: Polysaccharide alpha-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)][alpha-L-fucopyranose-(1- ...alpha-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)][alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 716.682 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
LFucpa1-3[DGlcpNAcb1-4][LFucpa1-6]DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-1-2/a3-b1_a4-c1_a6-d1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(3+1)][a-L-Fucp]{}[(4+1)][b-D-GlcpNAc]{}[(6+1)][a-L-Fucp]{}}LINUCSPDB-CARE
#7: Polysaccharide alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D- ...alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[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: 1072.964 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1WURCSPDB2Glycan 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]{[(3+1)][a-D-Manp]{}}}}}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.: 2 / 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: Polysaccharide N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose


Type: oligosaccharide / Mass: 471.411 Da / Num. of mol.: 2 / 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
[][b-D-Galp]{[(6+2)][a-D-Neup5Ac]{}}LINUCSPDB-CARE
#10: 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.: 7
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 , 4 types, 1776 molecules

#11: Chemical ChemComp-PG4 / TETRAETHYLENE GLYCOL


Mass: 194.226 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#12: Chemical ChemComp-PG0 / 2-(2-METHOXYETHOXY)ETHANOL / PEG 6000


Mass: 120.147 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C5H12O3 / Comment: inhibitor, precipitant*YM
#13: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C4H10O3
#14: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1769 / 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: 3.06 Å3/Da / Density % sol: 59.77 %
Crystal growTemperature: 293 K / Method: vapor diffusion / Details: 40% PEG-600 and 0.1 M CHES pH 9.5

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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: Jun 6, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97946 Å / Relative weight: 1
ReflectionResolution: 1.95→45.23 Å / Num. obs: 188791 / % possible obs: 99.5 % / Redundancy: 4.9 % / CC1/2: 0.989 / Rpim(I) all: 0.07 / Rsym value: 0.13 / Net I/σ(I): 13.1
Reflection shellResolution: 1.95→2.03 Å / Redundancy: 4.8 % / Mean I/σ(I) obs: 1.2 / Num. unique obs: 21037 / CC1/2: 0.738 / Rpim(I) all: 0.47 / Rsym value: 0.92 / % possible all: 99.9

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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: 1.95→45.23 Å / SU ML: 0.22 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 25.37 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2227 9435 5.01 %
Rwork0.189 --
obs0.1907 188293 99.25 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.95→45.23 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15396 0 1037 1769 18202
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00816752
X-RAY DIFFRACTIONf_angle_d0.95722664
X-RAY DIFFRACTIONf_dihedral_angle_d8.0962655
X-RAY DIFFRACTIONf_chiral_restr0.0582661
X-RAY DIFFRACTIONf_plane_restr0.0072849
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.95-1.970.33463260.31456056X-RAY DIFFRACTION100
1.97-1.990.31633050.27695921X-RAY DIFFRACTION100
1.99-2.020.26072970.24986027X-RAY DIFFRACTION100
2.02-2.040.32243150.27045883X-RAY DIFFRACTION98
2.04-2.070.43092700.36265667X-RAY DIFFRACTION94
2.07-2.10.33352940.28046048X-RAY DIFFRACTION100
2.1-2.130.26583000.21795988X-RAY DIFFRACTION100
2.13-2.160.2453230.21385978X-RAY DIFFRACTION100
2.16-2.20.21313480.20645944X-RAY DIFFRACTION100
2.2-2.230.31293320.23626029X-RAY DIFFRACTION100
2.23-2.270.40373240.34215850X-RAY DIFFRACTION98
2.27-2.310.27053130.22335954X-RAY DIFFRACTION100
2.31-2.360.24433370.18736031X-RAY DIFFRACTION100
2.36-2.40.22883240.18275968X-RAY DIFFRACTION100
2.4-2.460.26482780.18746050X-RAY DIFFRACTION100
2.46-2.510.24223370.18695768X-RAY DIFFRACTION97
2.51-2.580.22633160.18435989X-RAY DIFFRACTION100
2.58-2.650.21683150.17986025X-RAY DIFFRACTION100
2.65-2.720.20873140.1895996X-RAY DIFFRACTION100
2.72-2.810.20873100.18145991X-RAY DIFFRACTION100
2.81-2.910.1983050.17985955X-RAY DIFFRACTION100
2.91-3.030.21233380.18096026X-RAY DIFFRACTION100
3.03-3.170.22183630.17095943X-RAY DIFFRACTION100
3.17-3.330.22042720.1755951X-RAY DIFFRACTION98
3.33-3.540.18823420.17475940X-RAY DIFFRACTION100
3.54-3.820.18883010.16276007X-RAY DIFFRACTION100
3.82-4.20.22013080.15016021X-RAY DIFFRACTION100
4.2-4.810.14813410.13745906X-RAY DIFFRACTION99
4.81-6.050.18533080.1565983X-RAY DIFFRACTION100
6.05-45.230.19862790.18895963X-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)
10.99240.31720.95681.1838-0.53562.8515-0.04720.10760.04040.1102-0.0417-0.1744-0.49080.57030.06960.2657-0.01620.02150.19330.01290.2614-43.7956103.16828.7766
20.6844-0.0965-0.30260.18780.89283.57240.0924-0.02940.1675-0.0845-0.08570.0542-0.58570.1619-0.0580.2052-0.03040.02310.11680.02260.2008-47.2871107.982927.6272
32.03690.13571.01771.09870.36323.0304-0.1011-0.30740.64430.2352-0.10070.142-0.4876-0.1750.05430.34350.02630.04060.2196-0.06010.3186-59.6649115.089653.9187
40.8277-0.1036-0.18570.5989-0.05721.0888-0.0001-0.23680.18340.30840.0610.0566-0.1458-0.0165-0.07630.36340.02770.04180.288-0.07380.2636-59.1297108.442966.7916
51.55010.09150.32441.0786-0.10281.0472-0.1124-0.44220.42850.61780.15980.2663-0.0681-0.1422-0.07740.60040.05260.1460.5441-0.14670.3381-63.3854111.188684.9502
60.944-0.0106-0.01541.3165-0.40811.14610.0873-0.61620.13380.4591-0.02840.4182-0.1197-0.3508-0.00110.5413-0.01120.13440.5411-0.04960.3072-67.6031101.678383.8913
71.4717-0.2654-0.02481.0973-0.23660.8583-0.0345-0.4282-0.08770.43790.1087-0.0440.02340.0674-0.04320.51190.0220.03810.4571-0.03050.2157-57.753897.825282.5696
80.4253-0.041-0.11540.8983-0.07261.19350.0225-0.04670.0680.10790.03510.089-0.164-0.1732-0.01650.17060.03670.01650.1758-0.03720.1841-58.2214107.089553.0697
90.2919-0.26750.11610.26360.60093.7285-0.0172-0.0170.0289-0.0173-0.0401-0.0636-0.43780.36430.07650.2281-0.04540.00960.15530.00540.2245-47.5564103.151828.1024
104.1753-0.8292-0.57765.80560.91983.5486-0.05720.1039-0.0103-0.22060.0464-0.0162-0.42830.1381-0.00290.2441-0.0278-0.00670.20980.0240.1958-46.8358103.21044.0234
111.2420.6784-2.15011.4792-2.76619.12180.0130.16760.0983-0.01660.03130.0656-0.4712-0.4621-0.01450.2440.038-0.01310.16860.01970.2628-55.6906105.63794.2893
121.9587-0.1101-1.42372.9221-0.08571.038-0.00650.28080.1129-0.15270.08770.0286-0.0452-0.15790.02060.2638-0.0130.03080.2504-0.00830.204-53.312499.152549.7472
130.151-0.07850.43510.1727-0.77845.28230.0331-0.00680.0182-0.0450.039-0.00760.0677-0.0302-0.12170.175-0.0020.00130.1560.00820.2241-49.234693.623224.4907
142.06810.12380.22432.99950.08912.2327-0.04770.22790.1052-0.310.02390.1163-0.2275-0.10710.02090.2590.0178-0.02010.23340.02690.1884-54.524699.3881-16.4598
150.34270.0177-0.18570.2402-0.12071.52430.0071-0.0699-0.04970.08350.03420.09350.0754-0.2535-0.03510.1862-0.02240.02450.20510.01790.261-67.2853131.8589154.1111
161.6046-0.54550.20212.53610.29321.2463-0.1613-0.4426-0.02210.79750.1881-0.04470.1952-0.0568-0.03790.52920.0399-0.01070.38350.04730.205-58.0047129.3682189.5332
170.390.02750.09780.6633-0.14650.97150.0324-0.0499-0.04930.0498-0.0018-0.00850.1982-0.0519-0.01670.1731-0.00950.02450.14340.0360.1826-64.5436129.2203159.3175
180.57830.106-0.35750.21860.16012.7962-0.0312-0.00330.02310.01760.00870.0679-0.1037-0.59120.05430.12670.00630.01370.1792-0.00090.2124-65.2473139.8865135.5492
192.00011.9998-0.53282.0001-0.87625.5904-0.04630.18370.0903-0.3789-0.27340.6089-0.3749-0.03510.24140.62030.2370.05691.2440.22351.0558-76.1825144.8741109.2364
201.2303-0.15190.18191.55390.2161.4245-0.02680.106-0.0094-0.0967-0.01170.1130.1448-0.2884-0.07660.1985-0.0393-0.0080.2465-0.00320.2527-67.5102137.3238105.4009
212.20820.50421.26771.5260.76735.0824-0.0657-0.0349-0.10040.01340.0214-0.10430.58380.0313-0.03570.1918-0.01360.00750.09530.00720.2518-58.8641130.6655121.0753
222.49930.31831.06812.1901-0.88390.78530.01070.177-0.1673-0.4776-0.10280.265-0.04970.03630.13160.3523-0.02370.00810.24680.0440.2435-59.4827137.174155.9429
230.1560.07680.23680.21670.20392.36370.0172-0.00120.0048-0.00770.05050.0107-0.06320.09220.04480.1372-0.00470.00030.15710.00140.2305-56.4571143.1894130.6976
242.52440.0515-0.48712.14760.47721.3549-0.08630.3041-0.1358-0.2885-0.00150.10450.1833-0.0569-0.10130.2485-0.0215-0.01380.2319-0.02760.2136-58.8279135.520689.7857
250.95390.14110.99811.1509-0.63823.1114-0.16650.11190.15890.03740.003-0.0021-0.74610.2070.1480.2235-0.0245-0.01530.2088-0.03140.2559-90.0587129.889776.3701
260.1695-0.158-0.58070.5167-0.0992.7229-0.03350.014-0.0092-0.03320.0169-0.2125-0.29130.3811-0.0870.2095-0.05550.00340.2365-0.01140.258-84.1441129.26757.5268
271.6274-0.43690.52181.8119-1.43964.2286-0.03210.18630.3473-0.2465-0.0762-0.5678-0.07840.4240.04820.2283-0.02750.07820.3286-0.01790.3149-71.796122.123131.257
280.80640.2989-0.60580.30310.45031.6927-0.06210.3502-0.0498-0.21970.075-0.2567-0.20220.2201-0.01130.3124-0.01650.08890.4289-0.01520.2638-74.0649119.051920.0275
290.57940.0405-0.03080.673-0.17151.03810.0010.31040.0813-0.25040.0312-0.1421-0.0178-0.0469-0.04880.3039-0.0040.08990.39470.01280.2665-80.6812119.400917.1238
301.4712-0.07140.23791.53960.11120.75060.06510.5233-0.0288-0.5649-0.0222-0.07160.0230.1325-0.03620.5061-0.00440.09570.5793-0.04210.2262-82.4612114.92960.6912
311.1165-0.1884-0.09771.3168-0.06371.37120.22850.4214-0.1507-0.2862-0.15740.15210.30870.0565-0.08470.4192-0.02390.02310.4114-0.07980.2138-86.8589108.17747.682
320.99780.21680.13190.47440.07871.0283-0.00150.061-0.0541-0.05870.104-0.11360.00390.2187-0.06670.18610.00990.04630.24580.00840.2462-79.4384119.370432.0784
330.5591-0.3246-0.21590.3486-0.30033.30380.0184-0.0230.0741-0.0386-0.0679-0.0446-0.60320.1010.08010.2057-0.06540.00030.1527-0.0030.2308-88.1939126.601657.0947
344.9140.3419-0.39053.48370.4621.91140.0947-0.16750.07090.1785-0.09040.0137-0.19790.214-0.03670.2415-0.0281-0.01350.22710.0080.1961-88.5233127.27181.1284
353.34911.32342.52523.03652.41067.72210.1745-0.47070.1260.3585-0.2181-0.4131-0.10770.44280.04240.2449-0.0671-0.06230.3441-0.01220.2602-80.4916127.00295.6403
360.43360.23620.65730.97061.07265.5579-0.07970.0169-0.01660.05090.0326-0.01540.18390.6058-0.09910.15160.0116-0.00220.22040.00730.2766-82.7877118.101174.5645
372.74940.5574-0.43671.97151.01710.68120.0293-0.2280.03670.19230.0112-0.20370.03460.10690.14870.1985-0.02820.02570.2259-0.01740.1572-88.8217119.654635.4229
380.109-0.04860.08880.0645-0.01881.99120.0246-0.01670.0121-0.00360.0183-0.01150.0118-0.03670.02410.1633-0.0213-0.00850.1652-0.00260.2302-95.3213120.605866.6084
391.90270.67240.3522.5862-0.62960.55480.0316-0.374-0.13930.2108-0.0752-0.17850.03060.3617-0.0250.2240.0125-0.04370.27240.01660.2253-86.3114117.8512102.8616
401.03860.41160.1170.92650.53512.2845-0.0091-0.0267-0.15280.0075-0.0760.06780.1273-0.56370.07580.16870.01680.01440.24960.01150.2682-67.466689.3139199.5719
410.1548-0.00560.17550.1941-0.30851.13870.0426-0.00470.049-0.02960.08950.1671-0.1205-0.3173-0.13710.22690.0286-0.00520.24640.02820.2879-70.6693101.5572166.8379
420.5819-0.351-0.00940.8888-0.23331.90630.02960.24540.1431-0.3581-0.02850.1841-0.1854-0.1511-0.03570.24910.0429-0.0490.24580.04760.2343-67.3063107.8264143.1037
430.63320.12750.10880.52160.1580.88840.0130.22240.0731-0.2451-0.02360.1697-0.0221-0.0603-0.04010.23590.0241-0.05480.23530.04510.2166-63.966102.1035140.2024
441.67630.44630.12452.32160.18641.3209-0.14160.43220.0048-0.75760.1892-0.0696-0.1987-0.0282-0.04130.5302-0.02750.01720.4040.03540.2178-58.0113103.0788124.9161
450.2859-0.1039-0.11520.7016-0.3531.1228-0.00550.04030.0617-0.02050.0146-0.0099-0.2013-0.05740.01160.1648-0.005-0.02510.14630.03160.1943-64.5371103.2275155.1321
460.4866-0.04630.04830.11960.30182.7524-0.0463-0.0079-0.03880.0176-0.01130.05640.0942-0.45520.08740.1401-0.0074-0.00950.22040.00690.2253-65.22992.5764178.9216
472.00039.17415.11178.72116.88861.9992-0.1117-0.0812-0.26260.0407-0.15060.05780.3848-0.05380.17580.4596-0.2744-0.03811.2192-0.06571.0332-76.250287.7056205.2394
483.8134-1.03210.49834.7987-1.14392.4724-0.0836-0.1971-0.01330.17260.05770.0529-0.0617-0.32990.08360.18780.00460.0080.24690.00410.2312-66.047391.9576204.2402
493.2116-0.8337-1.28060.9431-0.83835.92440.1523-0.45610.50390.28040.08650.1835-0.6444-0.2609-0.16560.27390.10260.03130.3384-0.05170.2718-69.735699.9513216.3957
502.24210.2137-0.69711.59760.03599.488-0.20230.10330.0827-0.0241-0.04810.01-0.5408-0.1207-0.04780.19760.0112-0.00740.10620.00720.2526-58.5923101.6243192.9689
512.4817-0.694-0.71032.5138-1.01670.72560.1663-0.20790.11430.4194-0.16670.0752-0.06-0.20880.05880.29970.01070.01180.26750.0380.237-59.491995.285158.5461
520.1755-0.0431-0.30670.22830.24152.84850.0129-0.00590.00380.01680.0389-0.00130.0980.02490.02350.14040.0076-0.00550.16870.00310.2295-56.457289.2664183.7758
532.2112-0.40840.10452.42770.22391.6426-0.0548-0.33390.17560.2935-0.0380.0867-0.2113-0.11640.06410.20270.02470.00180.191-0.03770.1473-58.819496.9521224.6812
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 9 through 33 )
2X-RAY DIFFRACTION2chain 'A' and (resid 34 through 49 )
3X-RAY DIFFRACTION3chain 'A' and (resid 50 through 65 )
4X-RAY DIFFRACTION4chain 'A' and (resid 66 through 122 )
5X-RAY DIFFRACTION5chain 'A' and (resid 123 through 146 )
6X-RAY DIFFRACTION6chain 'A' and (resid 147 through 175 )
7X-RAY DIFFRACTION7chain 'A' and (resid 176 through 249 )
8X-RAY DIFFRACTION8chain 'A' and (resid 250 through 300 )
9X-RAY DIFFRACTION9chain 'A' and (resid 301 through 325 )
10X-RAY DIFFRACTION10chain 'B' and (resid 1 through 22 )
11X-RAY DIFFRACTION11chain 'B' and (resid 23 through 55 )
12X-RAY DIFFRACTION12chain 'B' and (resid 56 through 75 )
13X-RAY DIFFRACTION13chain 'B' and (resid 76 through 126 )
14X-RAY DIFFRACTION14chain 'B' and (resid 127 through 172 )
15X-RAY DIFFRACTION15chain 'C' and (resid 9 through 122 )
16X-RAY DIFFRACTION16chain 'C' and (resid 123 through 249 )
17X-RAY DIFFRACTION17chain 'C' and (resid 250 through 300 )
18X-RAY DIFFRACTION18chain 'C' and (resid 301 through 324 )
19X-RAY DIFFRACTION19chain 'C' and (resid 325 through 325 )
20X-RAY DIFFRACTION20chain 'D' and (resid 1 through 37 )
21X-RAY DIFFRACTION21chain 'D' and (resid 38 through 55 )
22X-RAY DIFFRACTION22chain 'D' and (resid 56 through 75 )
23X-RAY DIFFRACTION23chain 'D' and (resid 76 through 126 )
24X-RAY DIFFRACTION24chain 'D' and (resid 127 through 172 )
25X-RAY DIFFRACTION25chain 'E' and (resid 9 through 33 )
26X-RAY DIFFRACTION26chain 'E' and (resid 34 through 49 )
27X-RAY DIFFRACTION27chain 'E' and (resid 50 through 65 )
28X-RAY DIFFRACTION28chain 'E' and (resid 66 through 89 )
29X-RAY DIFFRACTION29chain 'E' and (resid 90 through 122 )
30X-RAY DIFFRACTION30chain 'E' and (resid 123 through 228 )
31X-RAY DIFFRACTION31chain 'E' and (resid 229 through 249 )
32X-RAY DIFFRACTION32chain 'E' and (resid 250 through 300 )
33X-RAY DIFFRACTION33chain 'E' and (resid 301 through 325 )
34X-RAY DIFFRACTION34chain 'F' and (resid 1 through 22 )
35X-RAY DIFFRACTION35chain 'F' and (resid 23 through 30 )
36X-RAY DIFFRACTION36chain 'F' and (resid 31 through 55 )
37X-RAY DIFFRACTION37chain 'F' and (resid 56 through 75 )
38X-RAY DIFFRACTION38chain 'F' and (resid 76 through 137 )
39X-RAY DIFFRACTION39chain 'F' and (resid 138 through 172 )
40X-RAY DIFFRACTION40chain 'G' and (resid 9 through 33 )
41X-RAY DIFFRACTION41chain 'G' and (resid 34 through 65 )
42X-RAY DIFFRACTION42chain 'G' and (resid 66 through 89 )
43X-RAY DIFFRACTION43chain 'G' and (resid 90 through 122 )
44X-RAY DIFFRACTION44chain 'G' and (resid 123 through 249 )
45X-RAY DIFFRACTION45chain 'G' and (resid 250 through 300 )
46X-RAY DIFFRACTION46chain 'G' and (resid 301 through 324 )
47X-RAY DIFFRACTION47chain 'G' and (resid 325 through 325 )
48X-RAY DIFFRACTION48chain 'H' and (resid 1 through 22 )
49X-RAY DIFFRACTION49chain 'H' and (resid 23 through 37 )
50X-RAY DIFFRACTION50chain 'H' and (resid 38 through 55 )
51X-RAY DIFFRACTION51chain 'H' and (resid 56 through 75 )
52X-RAY DIFFRACTION52chain 'H' and (resid 76 through 126 )
53X-RAY DIFFRACTION53chain 'H' and (resid 127 through 172 )

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