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- PDB-5a3i: Crystal Structure of a Complex formed between FLD194 Fab and Tran... -

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Basic information

Entry
Database: PDB / ID: 5a3i
TitleCrystal Structure of a Complex formed between FLD194 Fab and Transmissible Mutant H5 Haemagglutinin
Components
  • (ANTI-HAEMAGGLUTININ HA1 FAB ...) x 2
  • (HEMAGGLUTININ) x 3
KeywordsVIRAL PROTEIN / HAEMAGGLUTININ / NEUTRALIZING ANTIBODY / BIRD FLU / H5N1 / INFLUENZA VIRUS / GLYCOPROTEIN
Function / homology
Function and homology information


viral budding from plasma membrane / clathrin-dependent endocytosis of virus by host cell / membrane => GO:0016020 / 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 ...viral budding from plasma membrane / clathrin-dependent endocytosis of virus by host cell / membrane => GO:0016020 / 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 / virion membrane / identical protein binding
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 / Immunoglobulins / Alpha-Beta Complex / Immunoglobulin-like / Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Hemagglutinin / Hemagglutinin / Hemagglutinin
Similarity search - Component
Biological speciesINFLUENZA A VIRUS
HOMO SAPIENS (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.89 Å
AuthorsXiong, X. / Corti, D. / Liu, J. / Pinna, D. / Foglierini, M. / Calder, L.J. / Martin, S.R. / Lin, Y.P. / Walker, P.A. / Collins, P.J. ...Xiong, X. / Corti, D. / Liu, J. / Pinna, D. / Foglierini, M. / Calder, L.J. / Martin, S.R. / Lin, Y.P. / Walker, P.A. / Collins, P.J. / Monne, I. / Suguitan Jr, A.L. / Santos, C. / Temperton, N.J. / Subbarao, K. / Lanzavecchia, A. / Gamblin, S.J. / Skehel, J.J.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2015
Title: Structures of Complexes Formed by H5 Influenza Hemagglutinin with a Potent Broadly Neutralizing Human Monoclonal Antibody.
Authors: Xiong, X. / Corti, D. / Liu, J. / Pinna, D. / Foglierini, M. / Calder, L.J. / Martin, S.R. / Lin, Y.P. / Walker, P.A. / Collins, P.J. / Monne, I. / Suguitan, A.L.J. / Santos, C. / Temperton, ...Authors: Xiong, X. / Corti, D. / Liu, J. / Pinna, D. / Foglierini, M. / Calder, L.J. / Martin, S.R. / Lin, Y.P. / Walker, P.A. / Collins, P.J. / Monne, I. / Suguitan, A.L.J. / Santos, C. / Temperton, N.J. / Subbarao, K. / Lanzavecchia, A. / Gamblin, S.J. / Skehel, J.J.
History
DepositionJun 1, 2015Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 22, 2015Provider: repository / Type: Initial release
Revision 1.1Aug 12, 2015Group: Database references
Revision 1.2Sep 9, 2015Group: Source and taxonomy
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Other / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_database_status / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.auth_asym_id / _atom_site.auth_seq_id ..._atom_site.auth_asym_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_entity_id / _chem_comp.name / _chem_comp.type / _pdbx_database_status.status_code_sf / _pdbx_entity_nonpoly.entity_id / _pdbx_entity_nonpoly.name / _pdbx_struct_assembly_gen.asym_id_list / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Jan 10, 2024Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: HEMAGGLUTININ
B: HEMAGGLUTININ
C: ANTI-HAEMAGGLUTININ HA1 FAB HEAVY CHAIN
D: ANTI-HAEMAGGLUTININ HA1 FAB LIGHT CHAIN
E: HEMAGGLUTININ
F: HEMAGGLUTININ
G: ANTI-HAEMAGGLUTININ HA1 FAB HEAVY CHAIN
H: ANTI-HAEMAGGLUTININ HA1 FAB LIGHT CHAIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)210,51311
Polymers209,4438
Non-polymers1,0703
Water0
1
A: HEMAGGLUTININ
B: HEMAGGLUTININ
C: ANTI-HAEMAGGLUTININ HA1 FAB HEAVY CHAIN
D: ANTI-HAEMAGGLUTININ HA1 FAB LIGHT CHAIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)105,5846
Polymers104,7354
Non-polymers8492
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10520 Å2
ΔGint-86 kcal/mol
Surface area53320 Å2
MethodPQS
2
E: HEMAGGLUTININ
F: HEMAGGLUTININ
G: ANTI-HAEMAGGLUTININ HA1 FAB HEAVY CHAIN
H: ANTI-HAEMAGGLUTININ HA1 FAB LIGHT CHAIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)104,9295
Polymers104,7074
Non-polymers2211
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11090 Å2
ΔGint-86.2 kcal/mol
Surface area52590 Å2
MethodPQS
Unit cell
Length a, b, c (Å)86.750, 87.700, 100.900
Angle α, β, γ (deg.)78.67, 84.66, 73.91
Int Tables number1
Space group name H-MP1

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Components

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Protein , 3 types, 4 molecules AEBF

#1: Protein HEMAGGLUTININ / / HAEMAGGLUTININ HA1


Mass: 37176.121 Da / Num. of mol.: 2
Fragment: HA1 OF TRYPSIN RELEASED ECTODOMAIN, RESIDUES 17-340
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) INFLUENZA A VIRUS (A/VIETNAM/1203/2004(H5N1))
Variant: TRANSMISSIBLE MUTANT / Plasmid: PACGP67A / Production host: SPODOPTERA FRUGIPERDA (fall armyworm) / References: UniProt: A5A5M5, UniProt: Q6DQ33*PLUS
#2: Protein HEMAGGLUTININ / / HAEMAGGLUTININ HA1


Mass: 19097.990 Da / Num. of mol.: 1
Fragment: HA1 OF TRYPSIN RELEASED ECTODOMAIN, RESIDUES 347-512
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) INFLUENZA A VIRUS (A/VIETNAM/1203/2004(H5N1))
Variant: TRANSMISSIBLE MUTANT / Plasmid: PACGP67A / Production host: SPODOPTERA FRUGIPERDA (fall armyworm) / References: UniProt: A5A5M5, UniProt: A8UDR1*PLUS
#5: Protein HEMAGGLUTININ / / HAEMAGGLUTININ HA1


Mass: 19069.977 Da / Num. of mol.: 1
Fragment: HA1 OF TRYPSIN RELEASED ECTODOMAIN, RESIDUES 347-512
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) INFLUENZA A VIRUS (A/VIETNAM/1203/2004(H5N1))
Variant: TRANSMISSIBLE MUTANT / Plasmid: PACGP67A / Production host: SPODOPTERA FRUGIPERDA (fall armyworm) / References: UniProt: A5A5M5, UniProt: A8UDR1*PLUS

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Antibody , 2 types, 4 molecules CGDH

#3: Antibody ANTI-HAEMAGGLUTININ HA1 FAB HEAVY CHAIN


Mass: 24630.686 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) HOMO SAPIENS (human)
#4: Antibody ANTI-HAEMAGGLUTININ HA1 FAB LIGHT CHAIN


Mass: 23830.592 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) HOMO SAPIENS (human)

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Sugars , 2 types, 3 molecules

#6: 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-Glycam 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
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#7: 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.: 1
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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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3.5 Å3/Da / Density % sol: 65 % / Description: NONE
Crystal growDetails: 0.1 M BIS-TRIS PH 7.5, 10% PEG 4000, 16% ISOPROPANOL

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.92
DetectorType: DECTRIS PILATUS 2M / Detector: PIXEL
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.92 Å / Relative weight: 1
ReflectionResolution: 2.89→83.33 Å / Num. obs: 57328 / % possible obs: 91.4 % / Observed criterion σ(I): 1 / Redundancy: 3.7 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 13.1
Reflection shellResolution: 2.89→2.99 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.58 / Mean I/σ(I) obs: 1.9 / % possible all: 78.9

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Processing

Software
NameVersionClassification
REFMAC5.7.0032refinement
XDSdata reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRIES 4BH2, 3ZTN

4bh2

3ztn


Resolution: 2.89→83.33 Å / Cor.coef. Fo:Fc: 0.893 / Cor.coef. Fo:Fc free: 0.861 / SU B: 43.841 / SU ML: 0.366 / Cross valid method: THROUGHOUT / ESU R Free: 0.434 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES WITH TLS ADDED.
RfactorNum. reflection% reflectionSelection details
Rfree0.27689 2901 5.1 %RANDOM
Rwork0.24381 ---
obs0.24547 54427 91.43 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 60.583 Å2
Baniso -1Baniso -2Baniso -3
1-0.23 Å2-0.46 Å2-0.36 Å2
2---0.12 Å20.31 Å2
3----0.18 Å2
Refinement stepCycle: LAST / Resolution: 2.89→83.33 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14491 0 70 0 14561
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0040.01914931
X-RAY DIFFRACTIONr_bond_other_d0.0010.0213756
X-RAY DIFFRACTIONr_angle_refined_deg0.8451.95420291
X-RAY DIFFRACTIONr_angle_other_deg0.6523.00331731
X-RAY DIFFRACTIONr_dihedral_angle_1_deg4.71451858
X-RAY DIFFRACTIONr_dihedral_angle_2_deg32.6924.863656
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.97152455
X-RAY DIFFRACTIONr_dihedral_angle_4_deg11.9161558
X-RAY DIFFRACTIONr_chiral_restr0.0510.22219
X-RAY DIFFRACTIONr_gen_planes_refined0.0020.02117001
X-RAY DIFFRACTIONr_gen_planes_other0.0010.023381
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.1911.5837456
X-RAY DIFFRACTIONr_mcbond_other0.1911.5837455
X-RAY DIFFRACTIONr_mcangle_it0.3632.3729306
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it0.2071.6127475
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.89→2.965 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.362 174 -
Rwork0.357 3303 -
obs--74.55 %
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)
10.82090.8144-0.08623.548-2.68652.80520.1153-0.21710.0580.7632-0.2308-0.3185-0.52930.10190.11540.3045-0.0633-0.01550.273-0.10050.3798-9.2103-63.4213-61.0243
22.61940.4188-0.04759.0649-3.56615.24820.0158-0.00740.02670.09450.23141.2174-0.0223-0.7439-0.24720.2694-0.0229-0.08780.3179-0.12860.4713-11.1687-39.9471-85.3186
38.8312-3.075413.85912.9201-2.098125.7807-0.97230.94920.45560.6507-0.84930.6436-0.98390.81321.82161.14530.02580.1150.7176-0.16251.1805-14.2001-23.7481-78.2518
44.68752.14960.547.9543-2.34188.207-0.09450.21990.3398-0.122-0.39890.3453-0.8297-0.49860.49340.4120.2811-0.07320.3339-0.09650.676-14.6827-24.9866-89.8438
51.964-0.1786-0.77674.7327-0.07394.87810.2330.43350.0531-0.60880.04611.1134-0.2828-1.2465-0.27910.4555-0.0146-0.1580.4794-0.00760.6914-18.8098-34.6036-94.0394
60.57033.0576-2.128522.5466-16.171311.63930.1702-0.48830.0055-0.00090.3690.51190.188-0.4679-0.53921.7319-0.2849-0.25612.0613-0.0541.5596-31.8265-30.3171-80.5418
74.5649-1.15830.19185.1403-1.81454.235-0.11370.1786-0.1789-0.23230.33920.6973-0.1988-0.4882-0.22550.2617-0.0372-0.12990.1999-0.08960.4722-11.6542-40.1658-90.97
83.17293.409-1.012110.6686-3.88991.56040.1488-0.28980.24950.6349-0.20370.1035-0.23360.1110.05490.2971-0.1074-0.02430.2635-0.10220.2147-9.894-66.3077-62.1459
90.7639-1.63150.50413.5398-1.08950.33630.07870.10540.0397-0.3307-0.1199-0.06960.09560.05030.04120.6379-0.03030.01320.7482-0.04590.6294-17.3307-100.8965-48.4637
103.4556-0.14681.3673.3150.554410.67540.0352-0.0082-0.13710.1307-0.3416-1.23650.17320.68680.30630.4883-0.1362-0.16680.48140.17060.8392-0.9604-99.8507-44.0992
1110.26582.08824.282911.899310.538419.40620.3479-0.5555-0.47370.32720.0699-0.06252.60170.1799-0.41770.6507-0.02560.12070.2823-0.09580.3936-8.6582-84.7378-65.9079
126.9338-1.1388-0.48521.8193-2.410716.12280.1840.26371.0108-0.43130.12150.2283-0.7971-0.4766-0.30550.3464-0.1513-0.02990.349-0.02160.3542-22.7379-69.2056-76.0287
132.1402-3.5230.0077.7087-0.1010.64530.4333-0.2961-0.3445-1.2368-0.0534-0.85130.82920.1428-0.37991.30110.0122-0.22040.54720.25271.3344-6.5363-108.1825-47.7945
142.83754.452-1.6949.1824-1.2931.87240.8999-0.78970.16410.8427-0.98850.445-0.89880.56430.08860.8211-0.1185-0.14520.3656-0.12130.098317.9037-11.8414-74.9138
153.32312.33810.64523.15330.75940.4550.5956-0.407-0.40010.4503-0.3963-0.18080.2292-0.0696-0.19930.4557-0.0663-0.08440.2159-0.01620.264116.3662-17.9573-80.0345
161.4018-0.4406-1.08131.05040.63290.92990.04370.42630.6899-0.35810.504-0.3027-0.1225-0.1242-0.54770.6081-0.02890.04530.76910.00140.536533.357324.8771-101.3107
171.36191.1020.48913.7192-1.56041.6280.2583-0.2020.1716-0.0274-0.14890.29320.15510.0088-0.10940.2477-0.03590.0370.1564-0.1250.254528.58239.9752-85.8877
186.906411.6018-7.919521.9678-12.903311.72040.885-0.84680.42631.4652-1.16530.1904-1.1530.58910.28030.236-0.05-0.03180.3062-0.22490.4530.207614.0266-78.2452
191.80964.0513-1.39629.1029-3.18822.2445-0.33870.2674-0.1088-0.71380.4968-0.2450.5438-0.0496-0.15810.3380.07770.0280.2806-0.21330.475212.3618-20.9869-104.068
201.20642.9053-0.14327.939-0.17534.74580.08310.35070.1283-0.00820.27350.2764-0.3668-0.187-0.35660.33450.197-0.03160.43250.01690.25916.1599-14.99-99.5443
214.25894.252-3.190113.1087-4.47795.51530.25860.6714-0.1140.2831-0.2883-0.2192-0.55050.15390.02970.23170.08-0.09190.3739-0.1110.170113.1066-15.296-98.1877
2210.70083.05155.76452.53021.30346.7040.05860.03290.0131-0.12890.0299-0.080.13020.1918-0.08850.2160.09330.03030.0513-0.00370.189134.30737.738-97.9064
238.8222.88443.98172.1157-0.50384.6132-0.0610.5280.0867-0.1079-0.069-0.05070.01050.57060.12990.31110.09490.07990.1384-0.05960.281940.86747.5436-98.2417
240.31210.72-0.67494.7469-3.41722.62710.0456-0.05990.06910.23290.44930.6849-0.0654-0.3662-0.49490.4521-0.2959-0.0280.54810.1250.3148-20.9059-15.7406-53.4222
2523.68662.692-13.0951.7873-7.730435.79330.0449-1.2301-0.21580.09820.02140.26860.03860.2624-0.06630.5859-0.00630.07120.46290.05270.6049-28.5414-42.6361-38.5267
261.3152-2.39650.9534.4257-1.72060.7166-0.2649-0.09110.14990.23530.2801-0.2367-0.19770.0413-0.01530.5437-0.25130.08160.85640.02780.3688-18.1266-42.4284-33.5128
271.5451-0.7656-2.76533.39741.54317.5837-0.1989-0.0335-0.03580.06980.1719-0.08340.04020.14660.0270.25580.06780.0550.53160.00960.3347-17.6283-53.491-20.0835
286.49490.73221.5190.72243.241515.77340.2153-0.21020.0714-0.13010.2514-0.2063-0.72230.6702-0.46670.45860.22310.1130.6322-0.12270.7184-4.2083-52.6086-20.5192
290.00650.16070.19435.99687.38859.2041-0.03410.03240.01940.33430.3588-0.03040.28670.2093-0.32471.1745-0.01290.14881.41690.16751.2691-14.8803-35.6237-11.9259
305.1548-0.041.85054.0140.52699.1334-0.7552-0.23770.4435-0.22880.7042-0.1069-0.50090.45950.0510.26680.06160.12280.6558-0.00540.2834-13.1647-51.9403-29.5154
311.3292.2585-0.74677.2907-4.74954.18850.1237-0.2835-0.03550.19020.18920.43470.0406-0.3933-0.31290.4251-0.25440.00070.5730.09110.2956-19.3527-20.7307-52.0836
320.65370.5905-1.50460.5387-1.38613.64440.106-0.0861-0.18650.1399-0.1012-0.1131-0.30330.3521-0.00480.90860.0474-0.10630.8066-0.10531.2382-5.89547.8515-74.6483
335.4079-2.95093.1486.8845-4.76057.63070.253-0.3057-0.2154-0.56970.14890.43131-0.6004-0.40190.2039-0.1140.05690.2477-0.05710.2035-20.48044.3653-83.0072
348.0139-6.86284.250212.1734-4.60729.50290.20820.0657-0.0317-0.6282-0.3428-0.82610.49670.6860.13460.4869-0.26850.08190.42290.01050.365-4.1305-22.3227-59.3221
356.61266.555-1.3616.5476-1.39820.331-1.52380.6707-1.1994-1.96080.8557-1.33250.541-0.07110.66811.86250.13790.43231.10720.20241.2288-1.106-25.768-39.5873
360.7590.60860.28882.8084-4.16329.1790.04380.0559-0.0528-0.3512-0.362-0.25190.62440.32230.31830.19880.10260.08780.39-0.01220.1509-9.92433.6948-81.788
376.38241.6290.31862.1233-0.25050.9509-0.17390.27740.3699-0.380.02510.42640.03720.16980.14890.35560.14260.0220.47560.12160.4135-48.4971-63.4998-30.1527
383.61040.3984-1.71530.0485-0.23836.11430.0997-0.0095-0.02910.00640.0451-0.02810.4624-0.4357-0.14480.53480.0192-0.05140.5371-0.09160.5956-70.8885-101.5052-12.2913
392.0810.04973.46344.5899-4.582511.588-0.0878-0.6714-0.17530.71490.24660.6443-0.5106-0.9733-0.15880.45380.27450.2790.79890.22810.7658-64.9717-86.2335-14.305
404.31890.4948-0.39730.9963-0.12720.1322-0.3452-0.98080.10090.51930.2050.5107-0.18510.02170.14030.7730.28030.05410.7973-0.00720.6757-67.796-84.6636-15.142
416.03053.30112.42291.80976.811825.64930.30510.0176-0.03280.1733-0.017-0.05670.6235-0.0261-0.28810.55250.20210.18650.82170.14350.9084-76.7279-92.4815-9.508
423.20936.5567-3.989114.805-8.24695.3485-0.0939-0.2246-0.4805-0.3195-0.1464-0.40210.14680.61160.24030.4050.37120.06850.7702-0.00090.6108-30.1315-80.9161-30.437
434.97164.2372-3.49336.7852-1.46713.6140.2424-0.5276-0.47630.4356-0.1791-0.28990.0460.4978-0.06330.34760.2634-0.02320.50370.15590.5396-33.4834-77.4581-23.2916
4416.7550.78627.88241.3097-0.47794.28460.1904-0.70940.3011-0.2531-0.1030.36360.3326-0.2363-0.08730.49090.2159-0.0020.54810.21160.6777-61.867-98.1242-21.5889
456.49352.00124.25564.0629-1.0144.585-0.0770.1005-0.1339-0.65870.42760.65390.45980.1552-0.35060.46980.19560.01550.62570.20260.6838-65.2516-97.4128-26.3026
4624.72651.53560.59040.10440.06311.11240.11020.8224-0.04560.02470.1080.06090.67670.1024-0.21810.75330.1787-0.13380.65280.13770.8448-62.8148-107.0024-22.1149
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A-1 - 87
2X-RAY DIFFRACTION2A88 - 126
3X-RAY DIFFRACTION3A127 - 138
4X-RAY DIFFRACTION4A139 - 162
5X-RAY DIFFRACTION5A163 - 212
6X-RAY DIFFRACTION6A213 - 222
7X-RAY DIFFRACTION7A223 - 260
8X-RAY DIFFRACTION8A261 - 321
9X-RAY DIFFRACTION9B1 - 11
10X-RAY DIFFRACTION10B12 - 46
11X-RAY DIFFRACTION11B47 - 62
12X-RAY DIFFRACTION12B63 - 97
13X-RAY DIFFRACTION13B98 - 163
14X-RAY DIFFRACTION14C1 - 16
15X-RAY DIFFRACTION15C17 - 140
16X-RAY DIFFRACTION16C141 - 147
17X-RAY DIFFRACTION17C148 - 212
18X-RAY DIFFRACTION18C213 - 226
19X-RAY DIFFRACTION19D1 - 36
20X-RAY DIFFRACTION20D37 - 81
21X-RAY DIFFRACTION21D82 - 110
22X-RAY DIFFRACTION22D111 - 152
23X-RAY DIFFRACTION23D153 - 218
24X-RAY DIFFRACTION24E1 - 67
25X-RAY DIFFRACTION25E68 - 77
26X-RAY DIFFRACTION26E78 - 121
27X-RAY DIFFRACTION27E122 - 191
28X-RAY DIFFRACTION28E192 - 215
29X-RAY DIFFRACTION29E216 - 221
30X-RAY DIFFRACTION30E222 - 257
31X-RAY DIFFRACTION31E258 - 321
32X-RAY DIFFRACTION32F1 - 10
33X-RAY DIFFRACTION33F11 - 46
34X-RAY DIFFRACTION34F47 - 77
35X-RAY DIFFRACTION35F78 - 86
36X-RAY DIFFRACTION36F87 - 163
37X-RAY DIFFRACTION37G1 - 134
38X-RAY DIFFRACTION38G135 - 143
39X-RAY DIFFRACTION39G144 - 178
40X-RAY DIFFRACTION40G179 - 220
41X-RAY DIFFRACTION41G221 - 226
42X-RAY DIFFRACTION42H1 - 36
43X-RAY DIFFRACTION43H37 - 111
44X-RAY DIFFRACTION44H112 - 154
45X-RAY DIFFRACTION45H155 - 198
46X-RAY DIFFRACTION46H199 - 218

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