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- PDB-4k62: Structure of an avian influenza H5 hemagglutinin from the influen... -

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Basic information

Entry
Database: PDB / ID: 4k62
TitleStructure of an avian influenza H5 hemagglutinin from the influenza virus A/Indonesia/5/2005
Components(Hemagglutinin) x 2
KeywordsVIRAL PROTEIN / virus attachment / membrane fusion
Function / homology
Function and homology information


clathrin-dependent endocytosis of virus by host cell / host cell surface receptor binding / apical plasma membrane / 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
Similarity search - Function
Hemagglutinin; Chain A, domain 2 / Hemagglutinin Chain A, Domain 2 / Hemagglutinin Ectodomain; Chain B - #10 / Hemagglutinin Ectodomain; Chain B / Hemagglutinin (Ha1 Chain); Chain: A; domain 1 / Haemagglutinin, alpha/beta domain, HA1 chain / Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B ...Hemagglutinin; Chain A, domain 2 / Hemagglutinin Chain A, Domain 2 / Hemagglutinin Ectodomain; Chain B - #10 / Hemagglutinin Ectodomain; Chain B / Hemagglutinin (Ha1 Chain); Chain: A; domain 1 / Haemagglutinin, alpha/beta domain, HA1 chain / Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B / Viral capsid/haemagglutinin protein / Ribbon / Alpha-Beta Complex / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Biological speciesInfluenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.502 Å
AuthorsZhang, W. / Shi, Y. / Lu, X. / Shu, Y. / Qi, J. / Gao, G.F.
CitationJournal: Science / Year: 2013
Title: An airborne transmissible avian influenza H5 hemagglutinin seen at the atomic level.
Authors: Zhang, W. / Shi, Y. / Lu, X. / Shu, Y. / Qi, J. / Gao, G.F.
History
DepositionApr 15, 2013Deposition site: RCSB / Processing site: PDBJ
Revision 1.0May 22, 2013Provider: repository / Type: Initial release
Revision 1.1Jul 29, 2020Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_conn / struct_ref_seq_dif / struct_site / struct_site_gen
Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_label_asym_id / _struct_ref_seq_dif.details
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.2Aug 24, 2022Group: Database references / Structure summary / Category: chem_comp / citation / database_2
Item: _chem_comp.pdbx_synonyms / _citation.journal_volume ..._chem_comp.pdbx_synonyms / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.3Nov 8, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

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


Theoretical massNumber of molelcules
Total (without water)220,86110
Polymers220,4198
Non-polymers4422
Water6,720373
1
A: Hemagglutinin
B: Hemagglutinin
hetero molecules

A: Hemagglutinin
B: Hemagglutinin
hetero molecules

A: Hemagglutinin
B: Hemagglutinin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)165,9789
Polymers165,3146
Non-polymers6643
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_765-y+2,x-y+1,z1
crystal symmetry operation3_675-x+y+1,-x+2,z1
Buried area28700 Å2
ΔGint-132 kcal/mol
Surface area58770 Å2
MethodPISA
2
C: Hemagglutinin
D: Hemagglutinin
hetero molecules

C: Hemagglutinin
D: Hemagglutinin
hetero molecules

C: Hemagglutinin
D: Hemagglutinin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)165,9789
Polymers165,3146
Non-polymers6643
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_875-y+3,x-y+2,z1
crystal symmetry operation3_685-x+y+1,-x+3,z1
Buried area28480 Å2
ΔGint-139 kcal/mol
Surface area58330 Å2
MethodPISA
3
E: Hemagglutinin
F: Hemagglutinin

E: Hemagglutinin
F: Hemagglutinin

E: Hemagglutinin
F: Hemagglutinin


Theoretical massNumber of molelcules
Total (without water)165,3146
Polymers165,3146
Non-polymers00
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_865-y+3,x-y+1,z1
crystal symmetry operation3_785-x+y+2,-x+3,z1
Buried area28680 Å2
ΔGint-158 kcal/mol
Surface area57710 Å2
MethodPISA
4
G: Hemagglutinin
H: Hemagglutinin

G: Hemagglutinin
H: Hemagglutinin

G: Hemagglutinin
H: Hemagglutinin


Theoretical massNumber of molelcules
Total (without water)165,3146
Polymers165,3146
Non-polymers00
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_865-y+3,x-y+1,z1
crystal symmetry operation3_785-x+y+2,-x+3,z1
Buried area28160 Å2
ΔGint-156 kcal/mol
Surface area58400 Å2
MethodPISA
Unit cell
Length a, b, c (Å)70.507, 70.507, 489.563
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number143
Space group name H-MP3
Components on special symmetry positions
IDModelComponents
11A-714-

HOH

21A-782-

HOH

31B-503-

HOH

41B-522-

HOH

51H-504-

HOH

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Components

#1: Protein
Hemagglutinin /


Mass: 36193.895 Da / Num. of mol.: 4 / Fragment: UNP residues 17-326
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/Indonesia/5/2005(H5N1) / Gene: HA / Plasmid: pFastBac1 / Cell line (production host): Hi5 / Production host: TRICHOPLUSIA NI (cabbage looper) / References: UniProt: A8HWY8
#2: Protein
Hemagglutinin /


Mass: 18910.838 Da / Num. of mol.: 4 / Fragment: UNP residues 347-510
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/Indonesia/5/2005(H5N1) / Gene: HA / Plasmid: pFastBac1 / Cell line (production host): Hi5 / Production host: TRICHOPLUSIA NI (cabbage looper) / References: UniProt: A8HWY8
#3: Sugar ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE / N-Acetylglucosamine


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
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 373 / Source method: isolated from a natural source / Formula: H2O

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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: 3.19 Å3/Da / Density % sol: 61.41 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 25% PEG 2000 MME, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 3, 2012
RadiationMonochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
Reflection twinType: merohedral / Operator: -h,-k,l / Fraction: 0.41
ReflectionResolution: 2.5→50 Å / Num. all: 85842 / Num. obs: 85842 / % possible obs: 90.6 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3
Reflection shellResolution: 2.5→2.59 Å / % possible all: 81.5

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Processing

Software
NameVersionClassification
ADSCQuantumdata collection
PHASERphasing
PHENIX(phenix.refine: 1.8_1069)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 2FK0
Resolution: 2.502→48.887 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.7749 / SU ML: 0.36 / σ(F): 1.96 / Phase error: 30.06 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2793 4284 4.99 %RANDOM
Rwork0.2355 ---
all0.2377 85804 --
obs0.2377 85804 91.21 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 111.86 Å2 / Biso mean: 34.2871 Å2 / Biso min: 0 Å2
Refinement stepCycle: LAST / Resolution: 2.502→48.887 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15476 0 28 373 15877
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00615886
X-RAY DIFFRACTIONf_angle_d1.13721482
X-RAY DIFFRACTIONf_dihedral_angle_d16.8585848
X-RAY DIFFRACTIONf_chiral_restr0.0782288
X-RAY DIFFRACTIONf_plane_restr0.0052814
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
2.502-2.53040.36161050.3067233977
2.5304-2.56020.32851340.3001274594
2.5602-2.59140.37821440.2984287893
2.5914-2.62420.33511720.2827274894
2.6242-2.65870.36461410.289276394
2.6587-2.69510.32311260.2686284994
2.6951-2.73360.34011360.2705281594
2.7336-2.77440.3141440.2759279095
2.7744-2.81780.3441720.2819283593
2.8178-2.8640.33481520.2614272295
2.864-2.91340.31591580.2658283094
2.9134-2.96630.3141410.2564279794
2.9663-3.02340.28431470.2668274493
3.0234-3.08510.33781170.2562280293
3.0851-3.15210.31591500.2543273693
3.1521-3.22550.3121760.2498275091
3.2255-3.30610.28671370.2519272392
3.3061-3.39550.30871450.2438277291
3.3955-3.49540.24831360.2472268191
3.4954-3.60810.27541480.2186265891
3.6081-3.73710.26741470.222275390
3.7371-3.88660.28071300.216264989
3.8866-4.06340.24871260.2012269591
4.0634-4.27760.24711590.1985262990
4.2776-4.54540.21971560.2009265988
4.5454-4.8960.25221300.195263588
4.896-5.38820.26091500.2143263989
5.3882-6.16650.23421170.2216264389
6.1665-7.76420.24351470.2324268989
7.7642-48.89670.25371410.2313255286
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.1228-0.0344-0.05990.0516-0.01340.1260.0136-0.25280.120.0583-0.0026-0.1164-0.0591-0.04370.00320.04560.0588-0.0065-0.1918-0.0695-0.054734.262484.787914.9571
2-0.013-0.0205-0.00820.0204-0.01530.01170.05480.051-0.0161-0.0192-0.06330.03030.011-0.0334-0.0306-0.6085-0.0853-0.0404-0.5608-0.0381-0.034239.70379.9276-26.2533
30.05880.00460.01180.0108-0.00030.00650.0277-0.117-0.00450.07050.0443-0.01710.0141-0.00230.05410.22290.0239-0.03190.09130.0143-0.014434.256882.664115.4393
40.00240.0012-0.00690.00090.00290.0049-0.0583-0.04110.02710.0013-0.0316-0.0275-0.0077-0.010600.2662-0.0359-0.01270.3247-0.06230.146634.386578.628454.3091
50.0076-0.00850.0080.0101-0.00970.00680.00640.04040.02210.0786-0.0153-0.006-0.04250.0135-00.2518-0.0325-0.02170.34390.02140.091243.677476.75741.2998
6-0.00150.00340.00110.0080.00120.0022-0.0212-0.01460.0123-0.00420.0151-0.01490.00840.00650.00010.1428-0.0001-0.0465-0.0122-0.03430.075335.426470.27821.3397
70.0328-0.00910.00610.03270.01970.0255-0.0377-0.1160.01880.05820.0178-0.019-0.00770.0197-0.02420.18660.09490.0370.1688-0.0901-0.141534.248367.862634.7063
80.00020.00120.00240.00140.00320.0055-0.01790.01380.00220.0070.0037-0.0177-0.01720.019-00.40260.0704-0.10560.4795-0.04430.159644.691776.243268.9632
90.0006-0.00120.00040.002900.0005-0.0066-0.0043-0.0255-0.04970.00560.00590.0030.00770.00230.2390.0420.07640.20490.05520.054739.555982.8986293.9492
100.00840.0263-0.00540.0717-0.00430.01170.048-0.0792-0.05230.1066-0.04080.03390.01860.0267-0.00050.02890.0536-0.0192-0.15930.01940.114935.742178.6046243.2657
110.0081-0.00830.01780.02330.00180.02050.0635-0.0006-0.0052-0.0326-0.05710.06590.0323-0.0072-0.0116-0.27760.01490.0012-0.1589-0.00580.176329.861182.6535216.4502
120.00470.0070.00680.00560.00210.00670.0135-0.0239-0.00140.07560.00440.0184-0.03940.01630.00520.2444-0.0011-0.00240.1405-0.00940.028436.23880.1511260.2138
130.0040.0010.00470.00590.00040.0027-0.033-0.043-0.03030.0432-0.0230.01230.05160.0183-00.2862-0.00410.02750.27550.04040.09836.083684.1661299.0821
140.0022-0.0013-0.00170.00960.00860.0057-0.0411-0.0159-0.01280.06490.00160.0130.01980.0058-00.3552-0.03330.05660.3319-0.00640.224926.859885.9898286.12
150.0437-0.02840.00570.0255-0.02740.0254-0.0442-0.0235-0.0037-0.00310.01560.00080.027-0.0105-0.02480.17060.0153-0.02620.05080.0306-0.034736.320794.8059267.1937
16-0.0001-0.00260.00240.0157-0.0240.028-0.0049-0.01360.01130.0314-0.0240.00240.0154-0.0135-0.01560.35770.08160.10720.40510.0728-0.051828.239588.1557313.2129
170.0051-0.0003-0.00310.00890.00980.00750.00210.0451-0.0122-0.02460.0057-0.00260.011-0.0069-0.0020.1622-0.1086-0.02220.2516-0.1210.157651.470476.8943171.9814
180.02120.02270.00490.0310.01240.00680.0162-0.16950.0540.0419-0.01830.0818-0.0335-0.0144-0.00410.2150.06330.05040.2375-0.02650.142645.973585.1813127.3191
19-0.00280.00070.0015-0.00140.0007-0.0012-0.0096-0.05330.0127-0.04320.02920.00260.0356-0.0236-00.17650.0517-0.01120.13180.02570.184952.479282.6404108.6717
200.11830.0236-0.07280.0486-0.01750.0642-0.03910.19530.1618-0.04440.02580.03070.0174-0.0989-0.00730.1835-0.0016-0.03830.15630.01310.187852.790190.007593.3084
21-0.00180.0061-0.00640.0052-0.00460.014-0.0466-0.09050.11250.1232-0.0370.0653-0.0256-0.03630.00020.2024-0.005-0.00090.2496-0.02290.127647.710789.5879115.9781
220.01370.00050.0032-0.00190.00040.001-0.0311-0.02220.0219-0.0117-0.00110.0442-0.02070.005300.459-0.17850.02720.605-0.05450.209453.375380.9401143.6397
230.00570.00330.00380.0072-0.00230.0083-0.00250.03390.00240.02130.0022-0.00360.02660.0081-00.22490.00530.04410.3903-0.01870.162851.457580.4461178.3797
240.0004-0.0003-0.00110.0046-0.00020.0005-0.0032-0.00940.0233-0.00180.004-0.0012-0.0237-0.017-00.3130.025-0.03020.32590.02730.200956.849590.921160.2452
250.0015-0.0028-0.00220.00310.00030.0013-0.0209-0.02290.01840.0119-0.0034-0.0014-0.0071-0.0124-00.2750.0466-0.05250.2773-0.08280.284460.965282.6942124.3815
26-0.0076-0.0105-0.00150.0145-0.00620.01410.0143-0.0643-0.03980.0147-0.04610.0043-0.01170.00380.00240.1887-0.00280.03950.2273-0.05230.106864.051179.9484151.9258
270.00420.0026-0.00670.0011-0.00440.00750.07480.02990.0852-0.02450.0725-0.0114-0.0383-0.0036-00.15160.04320.00220.1785-0.02830.205156.35586.9778191.7865
280.0060.0092-0.01260.0306-00.00910.02990.09810.08120.0015-0.01530.0291-0.0431-0.01070.00030.44890.00240.09940.32030.04450.035761.648762.5807-90.7788
290.0618-0.0024-0.00450.1823-0.05020.04020.04780.02440.0146-0.1813-0.04960.15260.0586-0.02270.010.15450.0223-0.01030.1519-0.02420.169854.108768.8633-145.7399
300.0030.0104-0.00270.00730.00560.0065-0.0269-0.0092-0.01560.05060.0040.0155-0.0351-0.032-00.62760.05830.04920.44420.01430.187859.11463.6199-106.4652
310.0079-0.00390.00760.0070.00040.0082-0.0414-0.03680.003-0.06380.00320.0175-0.01950.030500.3104-0.07620.02650.27370.03680.207861.889764.4565-66.3794
320.00260.0001-0.0002-0.0003-00.0001-0.016-0.01540.01850.01920.01140.02350.0037-0.0235-00.2934-0.0216-0.03440.3243-0.01550.229355.352274.0274-83.8337
330.0010.0013-0.00020.002-0.00090.00030.00060.00540.0006-0.02170.0022-0.00440.00210.0038-00.7892-0.03550.02730.8143-0.05070.787160.423775.5306-109.9523
340.0407-0.01830.0185-0.0038-0.01250.0332-0.0007-0.0155-0.01070.0689-0.0468-0.0858-0.0036-0.0311-0.00290.27630.02510.07170.20470.00880.143368.805274.7058-97.0348
350.0015-0.0011-0.00350.0037-0.00060.00440.0504-0.00780.0502-0.03970.07290.0350.0227-0.0529-00.22950.01480.0150.2249-0.00160.214758.640271.9327-52.92
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resseq 4:85 )
2X-RAY DIFFRACTION2chain 'A' and (resseq 86:270 )
3X-RAY DIFFRACTION3chain 'A' and (resseq 271:324 )
4X-RAY DIFFRACTION4chain 'B' and (resseq 335:364 )
5X-RAY DIFFRACTION5chain 'B' and (resseq 365:393 )
6X-RAY DIFFRACTION6chain 'B' and (resseq 394:408 )
7X-RAY DIFFRACTION7chain 'B' and (resseq 409:471 )
8X-RAY DIFFRACTION8chain 'B' and (resseq 472:498 )
9X-RAY DIFFRACTION9chain 'C' and (resseq 4:23 )
10X-RAY DIFFRACTION10chain 'C' and (resseq 24:111 )
11X-RAY DIFFRACTION11chain 'C' and (resseq 112:270 )
12X-RAY DIFFRACTION12chain 'C' and (resseq 271:324 )
13X-RAY DIFFRACTION13chain 'D' and (resseq 335:364 )
14X-RAY DIFFRACTION14chain 'D' and (resseq 365:393 )
15X-RAY DIFFRACTION15chain 'D' and (resseq 394:460 )
16X-RAY DIFFRACTION16chain 'D' and (resseq 461:498 )
17X-RAY DIFFRACTION17chain 'E' and (resseq 4:23 )
18X-RAY DIFFRACTION18chain 'E' and (resseq 24:84 )
19X-RAY DIFFRACTION19chain 'E' and (resseq 85:111 )
20X-RAY DIFFRACTION20chain 'E' and (resseq 112:247 )
21X-RAY DIFFRACTION21chain 'E' and (resseq 248:289 )
22X-RAY DIFFRACTION22chain 'E' and (resseq 290:324 )
23X-RAY DIFFRACTION23chain 'F' and (resseq 335:371 )
24X-RAY DIFFRACTION24chain 'F' and (resseq 372:393 )
25X-RAY DIFFRACTION25chain 'F' and (resseq 394:408 )
26X-RAY DIFFRACTION26chain 'F' and (resseq 409:460 )
27X-RAY DIFFRACTION27chain 'F' and (resseq 461:498 )
28X-RAY DIFFRACTION28chain 'G' and (resseq 4:55 )
29X-RAY DIFFRACTION29chain 'G' and (resseq 56:270 )
30X-RAY DIFFRACTION30chain 'G' and (resseq 271:324 )
31X-RAY DIFFRACTION31chain 'H' and (resseq 335:371 )
32X-RAY DIFFRACTION32chain 'H' and (resseq 372:392 )
33X-RAY DIFFRACTION33chain 'H' and (resseq 393:402 )
34X-RAY DIFFRACTION34chain 'H' and (resseq 403:460 )
35X-RAY DIFFRACTION35chain 'H' and (resseq 461:498 )

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