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- PDB-6bkq: Crystal structure of the A/Hong Kong/1/1968 (H3N2) influenza viru... -

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Basic information

Entry
Database: PDB / ID: 6bkq
TitleCrystal structure of the A/Hong Kong/1/1968 (H3N2) influenza virus hemagglutinin E190D mutant in complex with 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
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 / Alpha-Beta Complex / Alpha Beta
Similarity search - Domain/homology
6'-sialyl-N-acetyllactosamine / Hemagglutinin
Similarity search - Component
Biological speciesInfluenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.25 Å
AuthorsWu, N.C. / Wilson, I.A.
Funding support United States, 3items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R56 AI117675 United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R56 AI127371 United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01 AI114730 United States
CitationJournal: Nat Commun / Year: 2018
Title: A complex epistatic network limits the mutational reversibility in the influenza hemagglutinin receptor-binding site.
Authors: Wu, N.C. / Thompson, A.J. / Xie, J. / Lin, C.W. / Nycholat, C.M. / Zhu, X. / Lerner, R.A. / Paulson, J.C. / Wilson, I.A.
History
DepositionNov 9, 2017Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 28, 2018Provider: repository / Type: Initial release
Revision 1.1Apr 11, 2018Group: Data collection / Database references / Category: citation
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Dec 11, 2019Group: Author supporting evidence / Data collection / Category: chem_comp / pdbx_audit_support
Item: _chem_comp.type / _pdbx_audit_support.funding_organization
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / entity_name_com / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_molecule_features / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_validate_close_contact / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_validate_close_contact.auth_asym_id_1 / _pdbx_validate_close_contact.auth_asym_id_2 / _pdbx_validate_close_contact.auth_comp_id_1 / _pdbx_validate_close_contact.auth_comp_id_2 / _pdbx_validate_close_contact.auth_seq_id_1 / _pdbx_validate_close_contact.auth_seq_id_2 / _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.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Oct 4, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_ncs_dom_lim
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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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
hetero molecules


Theoretical massNumber of molelcules
Total (without water)173,90222
Polymers166,6026
Non-polymers7,30016
Water14,502805
1
A: Hemagglutinin
C: Hemagglutinin
E: Hemagglutinin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)113,77919
Polymers106,4793
Non-polymers7,30016
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Hemagglutinin
D: Hemagglutinin
F: Hemagglutinin


Theoretical massNumber of molelcules
Total (without water)60,1233
Polymers60,1233
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3


  • Idetical with deposited unit
  • defined by software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area41480 Å2
ΔGint-51 kcal/mol
Surface area58110 Å2
MethodPISA
Unit cell
Length a, b, c (Å)208.784, 130.842, 72.179
Angle α, β, γ (deg.)90.00, 97.90, 90.00
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21C
12A
22E
13B
23D
14B
24F
15C
25E
16D
26F

NCS domain segments:

Component-ID: 0 / Refine code: 0

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11PROPROPROPROAA9 - 3243 - 318
21PROPROPROPROCC9 - 3243 - 318
12PROPROPROPROAA9 - 3243 - 318
22PROPROPROPROEE9 - 3243 - 318
13GLYGLYARGARGBB1 - 1701 - 170
23GLYGLYARGARGDD1 - 1701 - 170
14GLYGLYARGARGBB1 - 1701 - 170
24GLYGLYARGARGFF1 - 1701 - 170
15PROPROGLUGLUCC9 - 3253 - 319
25PROPROGLUGLUEE9 - 3253 - 319
16GLYGLYPHEPHEDD1 - 1711 - 171
26GLYGLYPHEPHEFF1 - 1711 - 171

NCS ensembles :
ID
1
2
3
4
5
6

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Components

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Protein , 2 types, 6 molecules ACEBDF

#1: Protein Hemagglutinin /


Mass: 35492.922 Da / Num. of mol.: 3 / Mutation: E190D
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus (strain A/Hong Kong/1/1968 H3N2)
Strain: A/Hong Kong/1/1968 H3N2 / Gene: HA / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q91MA7
#2: Protein Hemagglutinin /


Mass: 20041.131 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus (strain A/Hong Kong/1/1968 H3N2)
Strain: A/Hong Kong/1/1968 H3N2 / Gene: HA / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q91MA7

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Sugars , 6 types, 14 molecules

#3: 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.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam 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
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-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.: 3
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
#5: Polysaccharide N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose / 6'-sialyl-N-acetyllactosamine


Type: oligosaccharide, Oligosaccharide / Class: Glycan component / Mass: 674.604 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Details: oligosaccharide / References: 6'-sialyl-N-acetyllactosamine
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
#6: 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.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam 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
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}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: isolated from a genetically manipulated source
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
#8: 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.: 4
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 2 types, 807 molecules

#9: Chemical ChemComp-TAM / TRIS(HYDROXYETHYL)AMINOMETHANE / Tris


Mass: 163.215 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C7H17NO3 / Comment: pH buffer*YM
#10: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 805 / 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: 2.93 Å3/Da / Density % sol: 58.03 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 0.1 M sodium cacodylate pH 6.5, 6% PEG 8000, and 39% 2-methyl-2,4-pentanediol

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.0331 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Nov 29, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0331 Å / Relative weight: 1
ReflectionResolution: 2.25→50 Å / Num. obs: 91326 / % possible obs: 99.8 % / Redundancy: 6.5 % / Biso Wilson estimate: 34 Å2 / CC1/2: 1 / Rpim(I) all: 0.04 / Rsym value: 0.08 / Net I/σ(I): 15.7
Reflection shellResolution: 2.25→2.32 Å / Redundancy: 4.5 % / Mean I/σ(I) obs: 1.5 / Num. unique obs: 8165 / CC1/2: 0.74 / Rpim(I) all: 0.3 / Rsym value: 0.59 / % possible all: 98.2

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Processing

Software
NameVersionClassification
REFMAC5.8.0158refinement
HKL-2000712data processing
HKL-2000712data scaling
PHASER2.5.6phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4FNK

4fnk


Resolution: 2.25→50 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.942 / SU B: 11.173 / SU ML: 0.147 / Cross valid method: THROUGHOUT / ESU R: 0.244 / ESU R Free: 0.183 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.20787 4571 5 %RANDOM
Rwork0.17768 ---
obs0.17917 86754 99.22 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parametersBiso mean: 49.477 Å2
Baniso -1Baniso -2Baniso -3
1-0.62 Å20 Å20.34 Å2
2---1.07 Å2-0 Å2
3---0.34 Å2
Refinement stepCycle: 1 / Resolution: 2.25→50 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11517 0 486 805 12808
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.01912293
X-RAY DIFFRACTIONr_bond_other_d0.0020.0210849
X-RAY DIFFRACTIONr_angle_refined_deg1.4691.98316723
X-RAY DIFFRACTIONr_angle_other_deg0.946325357
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.00551463
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.89724.757576
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.092151971
X-RAY DIFFRACTIONr_dihedral_angle_4_deg15.4741570
X-RAY DIFFRACTIONr_chiral_restr0.110.21907
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0213430
X-RAY DIFFRACTIONr_gen_planes_other0.0010.022402
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_it0.741.8685872
X-RAY DIFFRACTIONr_mcbond_other0.7351.8655869
X-RAY DIFFRACTIONr_mcangle_it1.3192.7937327
X-RAY DIFFRACTIONr_mcangle_other1.3192.7947328
X-RAY DIFFRACTIONr_scbond_it1.4322.3336420
X-RAY DIFFRACTIONr_scbond_other1.4312.3336420
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other2.4843.4639397
X-RAY DIFFRACTIONr_long_range_B_refined5.60437.75449636
X-RAY DIFFRACTIONr_long_range_B_other5.52737.28249036
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A200460.06
12C200460.06
21A200780.05
22E200780.05
31B106080.05
32D106080.05
41B106520.05
42F106520.05
51C200260.06
52E200260.06
61D108000.05
62F108000.05
LS refinement shellResolution: 2.241→2.299 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.283 282 -
Rwork0.283 5855 -
obs--90.56 %
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)
11.2036-1.01890.27772.41151.90663.11780.0198-0.10260.29270.10140.3047-0.49990.22910.1297-0.32450.11620.007-0.11220.418-0.15540.4268-14.3897-11.784839.08
20.7930.1812-0.2780.89840.3670.3805-0.1844-0.2135-0.34030.035-0.0484-0.00420.1031-0.04070.23280.257-0.0780.02920.41450.10650.3092-28.7288-72.985423.2594
331.86254.91678.97687.2693-4.30987.5556-0.142-0.76461.46590.75020.0630.4081-0.6312-0.39630.0790.3666-0.1883-0.2170.497-0.10160.6719-45.7634-70.115811.0518
45.31180.1046-3.0880.16340.34662.9608-0.34420.1689-0.4929-0.0096-0.078-0.00160.374-0.41990.42220.3501-0.18470.04270.3483-0.02160.2944-31.1142-77.06813.2105
50.27110.15470.2411.46930.42360.2982-0.0235-0.23860.1114-0.0198-0.065-0.02660.0384-0.14550.08850.2063-0.0044-0.04130.5314-0.00130.2108-22.6534-44.206332.805
612.07442.18666.41568.408111.766817.4510.0093-0.38290.1851-0.6534-0.46130.301-0.8413-0.6720.4520.40840.2565-0.11320.53740.07250.67330.0919-6.225941.9373
72.42320.88491.26370.58661.12572.6432-0.0012-0.21750.42880.07820.0143-0.0380.0388-0.0254-0.01310.18590.075-0.18790.4069-0.30680.4496-16.3703-4.276348.1321
83.15234.41853.573310.33948.82667.5978-0.124-0.12550.08630.58820.13670.03340.5370.0321-0.01270.30.1106-0.03930.5442-0.03110.2543-28.3412-20.071143.533
91.20130.4584-1.77560.2282-0.77832.8711-0.0784-0.1626-0.0672-0.0070.0270.00710.18560.06310.05140.3058-0.0033-0.08020.46370.03850.2157-25.8487-50.239421.3966
100.0943-0.1158-0.06543.25552.16911.6057-0.0544-0.14060.1081-0.01780.0609-0.13870.0386-0.0273-0.00640.17340.0582-0.12110.4587-0.11690.3596-24.1874-13.60434.7248
118.9457-4.317-0.31032.77741.04431.8143-0.5734-1.36410.09070.42090.61140.1027-0.1115-0.13-0.0380.38030.2851-0.0670.5638-0.37750.5686-26.603711.200255.8774
121.65110.0076-0.48615.95480.82010.4084-0.1649-0.4768-0.03270.180.14230.44470.0787-0.05250.02260.22330.1226-0.03390.6028-0.09190.2512-44.5139-10.392238.8772
130.11480.31790.21371.17860.91091.0761-0.0758-0.04160.0707-0.0478-0.04360.17070.0793-0.16940.11940.1533-0.0621-0.0910.4589-0.00660.3154-54.9546-55.06630.0612
140.72840.67710.20531.2580.20271.02320.01610.08890.0450.119-0.1096-0.05750.13990.11120.09360.1939-0.0542-0.05950.41370.05490.2653-44.2237-66.8605-8.4752
150.47750.00630.09081.27560.94830.7239-0.0396-0.10880.006-0.0638-0.07790.1911-0.056-0.09910.11750.17190.0083-0.06310.4622-0.00810.3076-49.7419-33.243817.6009
160.9013-0.9733-0.12652.7391-0.80021.5745-0.1539-0.15490.27470.132-0.02790.0594-0.1418-0.08710.18180.18920.15-0.0810.4379-0.20090.3539-45.3471-1.991138.4466
171.0547-1.3365-1.52727.18496.19865.5498-0.24170.00030.1322-0.2134-0.02680.4154-0.0988-0.13430.26850.18920.1818-0.09850.4452-0.03980.4145-47.3415-1.734628.7798
184.689511.92274.967230.431712.68375.3044-0.08370.4113-0.61910.04220.8675-1.65890.04150.3747-0.78380.765-0.011-0.16080.72230.06080.5527-44.193-24.428313.1393
190.1114-0.153-0.08031.11270.62440.4017-0.0715-0.13430.032-0.06590.07230.1068-0.0023-0.0758-0.00080.19280.0304-0.06850.4807-0.02970.2942-37.6556-28.930422.5833
204.8709-0.93570.71822.46541.78721.9558-0.0657-0.5060.74370.2562-0.06920.27370.1054-0.09430.1350.28070.1578-0.0340.3273-0.4520.7999-41.578914.878841.037
2110.93925.6611-2.05082.9577-0.59939.01770.35070.70881.25040.17620.42370.5735-0.3595-0.1813-0.77440.3330.2423-0.20980.2541-0.24750.8002-40.797420.771537.2388
220.4258-0.6145-0.3852.19131.63511.30750.04520.11880.1849-0.27480.0422-0.1261-0.1385-0.0165-0.08740.2156-0.0098-0.02110.34320.07660.3205-19.6221-24.32031.6005
230.611-0.1560.14520.39380.22230.5008-0.01230.0259-0.03650.00770.02060.00530.1177-0.0514-0.00830.2735-0.0409-0.04830.41310.01850.2185-14.3795-63.0531-8.4181
241.78570.78640.59911.54668.85886.7999-0.02450.1513-0.55940.1068-0.01850.08790.09460.01450.0430.4458-0.1731-0.08150.2814-0.02870.3203-23.8714-78.8508-13.2653
257.0479-0.3250.49560.5706-1.962610.44070.0394-0.57650.0893-0.117-0.1162-0.1138-0.1652-0.25990.07680.3381-0.03860.02180.37050.05370.3016-17.8152-70.8187.7401
261.25080.04830.44280.08240.281.0274-0.09920.0086-0.03620.0498-0.0060.02060.1528-0.02960.10520.2866-0.0821-0.04730.38850.0160.2321-18.6052-65.1855-5.0979
270.4523-0.7166-0.49431.38710.98290.72560.04320.03240.1454-0.13550.0326-0.0994-0.0704-0.0522-0.07580.25150.0058-0.04580.39120.03920.3142-21.2504-25.48252.9395
280.34650.32260.233.15770.03890.3921-0.0625-0.12180.1625-0.2680.1708-0.2966-0.09340.0538-0.10830.2264-0.0332-0.00260.2596-0.16070.5672-20.3373.242519.5236
292.00320.5942-0.47740.3645-0.27950.338-0.31280.0289-0.1098-0.10680.2596-0.0805-0.1024-0.10370.05310.3704-0.1012-0.00230.5134-0.02380.2289-20.9546-37.89896.063
300.5390.72740.33023.82931.65150.7480.032400.147-0.03510.0291-0.06530.013-0.0936-0.06150.23510.0337-0.03720.42030.01380.3317-29.204-21.692716.6707
312.8742.944-1.25133.1196-0.56175.53920.0393-0.13380.1486-0.0948-0.12760.1641-0.88010.01970.08830.26610.0765-0.10730.1298-0.30140.8079-22.977818.565331.9504
321.85231.39243.0594.89740.39626.0623-0.26930.3622-0.1463-0.08650.382-0.3763-0.80430.695-0.11270.4362-0.217-0.03370.325-0.37720.7385-16.089820.524834.4943
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A9 - 37
2X-RAY DIFFRACTION2A38 - 204
3X-RAY DIFFRACTION3A205 - 211
4X-RAY DIFFRACTION4A212 - 256
5X-RAY DIFFRACTION5A257 - 324
6X-RAY DIFFRACTION6A325 - 329
7X-RAY DIFFRACTION7B1 - 36
8X-RAY DIFFRACTION8B37 - 57
9X-RAY DIFFRACTION9B58 - 76
10X-RAY DIFFRACTION10B77 - 145
11X-RAY DIFFRACTION11B146 - 172
12X-RAY DIFFRACTION12C9 - 37
13X-RAY DIFFRACTION13C38 - 160
14X-RAY DIFFRACTION14C161 - 258
15X-RAY DIFFRACTION15C259 - 325
16X-RAY DIFFRACTION16D1 - 26
17X-RAY DIFFRACTION17D27 - 55
18X-RAY DIFFRACTION18D56 - 60
19X-RAY DIFFRACTION19D61 - 124
20X-RAY DIFFRACTION20D125 - 149
21X-RAY DIFFRACTION21D150 - 171
22X-RAY DIFFRACTION22E9 - 82
23X-RAY DIFFRACTION23E83 - 188
24X-RAY DIFFRACTION24E189 - 202
25X-RAY DIFFRACTION25E203 - 211
26X-RAY DIFFRACTION26E212 - 264
27X-RAY DIFFRACTION27E265 - 325
28X-RAY DIFFRACTION28F1 - 56
29X-RAY DIFFRACTION29F57 - 71
30X-RAY DIFFRACTION30F72 - 124
31X-RAY DIFFRACTION31F125 - 145
32X-RAY DIFFRACTION32F146 - 171

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