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- PDB-5vu4: Crystal structure of the A/Hong Kong/1/1968 (H3N2) influenza viru... -

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Basic information

Entry
Database: PDB / ID: 5vu4
TitleCrystal structure of the A/Hong Kong/1/1968 (H3N2) influenza virus hemagglutinin G225Q/L226A mutant in complex with 6'-SLN
Components(Hemagglutinin ...) x 2
KeywordsVIRAL PROTEIN / Influenza A virus / hemagglutinin / mutant / receptor binding
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
N-acetyl-alpha-neuraminic acid / 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, 2items
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)R01 AI114730 United States
CitationJournal: Cell Host Microbe / Year: 2017
Title: Diversity of Functionally Permissive Sequences in the Receptor-Binding Site of Influenza Hemagglutinin.
Authors: Wu, N.C. / Xie, J. / Zheng, T. / Nycholat, C.M. / Grande, G. / Paulson, J.C. / Lerner, R.A. / Wilson, I.A.
History
DepositionMay 18, 2017Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 28, 2017Provider: repository / Type: Initial release
Revision 1.1Sep 20, 2017Group: Author supporting evidence / Refinement description / Category: pdbx_audit_support / software / Item: _pdbx_audit_support.funding_organization
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 / 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_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_atom_id_1 / _pdbx_validate_close_contact.auth_atom_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_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 HA1 chain
B: Hemagglutinin HA2 chain
C: Hemagglutinin HA1 chain
D: Hemagglutinin HA2 chain
E: Hemagglutinin HA1 chain
F: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)172,22519
Polymers166,7316
Non-polymers5,49413
Water12,340685
1
A: Hemagglutinin HA1 chain
B: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,2816
Polymers55,5772
Non-polymers1,7044
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7680 Å2
ΔGint-16 kcal/mol
Surface area23970 Å2
MethodPISA
2
C: Hemagglutinin HA1 chain
D: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,4436
Polymers55,5772
Non-polymers1,8664
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7840 Å2
ΔGint-11 kcal/mol
Surface area24090 Å2
MethodPISA
3
E: Hemagglutinin HA1 chain
F: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,5027
Polymers55,5772
Non-polymers1,9255
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7910 Å2
ΔGint-12 kcal/mol
Surface area24700 Å2
MethodPISA
4


  • Idetical with deposited unit
  • defined by software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area39530 Å2
ΔGint-67 kcal/mol
Surface area56660 Å2
MethodPISA
Unit cell
Length a, b, c (Å)210.344, 131.410, 72.345
Angle α, β, γ (deg.)90.00, 98.65, 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
11PROPROGLUGLUAA9 - 3253 - 319
21PROPROGLUGLUCC9 - 3253 - 319
12PROPROPROPROAA9 - 3243 - 318
22PROPROPROPROEE9 - 3243 - 318
13GLYGLYARGARGBB1 - 1701 - 170
23GLYGLYARGARGDD1 - 1701 - 170
14GLYGLYARGARGBB1 - 1701 - 170
24GLYGLYARGARGFF1 - 1701 - 170
15PROPROPROPROCC9 - 3243 - 318
25PROPROPROPROEE9 - 3243 - 318
16GLYGLYPHEPHEDD1 - 1711 - 171
26GLYGLYPHEPHEFF1 - 1711 - 171

NCS ensembles :
ID
6
1
2
3
4
5

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Components

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Hemagglutinin ... , 2 types, 6 molecules ACEBDF

#1: Protein Hemagglutinin HA1 chain


Mass: 35535.945 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
#2: Protein Hemagglutinin HA2 chain


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 , 7 types, 13 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.: 1
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


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
#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.: 1
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 alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...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: 748.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}}}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
#9: Sugar ChemComp-SIA / N-acetyl-alpha-neuraminic acid / N-acetylneuraminic acid / sialic acid / alpha-sialic acid / O-SIALIC ACID / Sialic acid


Type: D-saccharide, alpha linking / Mass: 309.270 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: C11H19NO9
IdentifierTypeProgram
DNeup5AcaCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-a-D-neuraminic acidCOMMON NAMEGMML 1.0
a-D-Neup5AcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
Neu5AcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 1 types, 685 molecules

#10: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 685 / 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: 2.96 Å3/Da / Density % sol: 58.51 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 0.1 M sodium cacodylate pH 6.5, 5% PEG 8000, and 38% 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: Oct 15, 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: 91825 / % possible obs: 99.9 % / Redundancy: 6.6 % / CC1/2: 1 / Rpim(I) all: 0.03 / Rsym value: 0.08 / Net I/σ(I): 17.8
Reflection shellResolution: 2.25→2.32 Å / Redundancy: 5.6 % / Mean I/σ(I) obs: 1.8 / Num. unique obs: 8243 / Rpim(I) all: 0.27 / Rsym value: 0.6 / % possible all: 99.3

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Processing

Software
NameVersionClassification
REFMAC5.8.0135refinement
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: 0.961 / Cor.coef. Fo:Fc free: 0.951 / SU B: 10.835 / SU ML: 0.141 / Cross valid method: THROUGHOUT / ESU R: 0.241 / ESU R Free: 0.181 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.20765 4563 5 %RANDOM
Rwork0.18045 ---
obs0.1818 87261 99.41 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parametersBiso mean: 55.453 Å2
Baniso -1Baniso -2Baniso -3
1-0.96 Å2-0 Å2-0.85 Å2
2--0.13 Å2-0 Å2
3----0.8 Å2
Refinement stepCycle: 1 / Resolution: 2.25→50 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11526 0 364 685 12575
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.01912174
X-RAY DIFFRACTIONr_bond_other_d0.0040.0211155
X-RAY DIFFRACTIONr_angle_refined_deg1.3711.9716549
X-RAY DIFFRACTIONr_angle_other_deg1.124325740
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.89351463
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.54824.784579
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.741151974
X-RAY DIFFRACTIONr_dihedral_angle_4_deg15.5721570
X-RAY DIFFRACTIONr_chiral_restr0.0750.21868
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0213749
X-RAY DIFFRACTIONr_gen_planes_other0.0040.022806
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_it0.8023.0735870
X-RAY DIFFRACTIONr_mcbond_other0.8023.0735869
X-RAY DIFFRACTIONr_mcangle_it1.344.6067327
X-RAY DIFFRACTIONr_mcangle_other1.344.6077328
X-RAY DIFFRACTIONr_scbond_it1.3993.4186303
X-RAY DIFFRACTIONr_scbond_other1.3993.4186303
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other2.2955.0819223
X-RAY DIFFRACTIONr_long_range_B_refined4.85730.02850374
X-RAY DIFFRACTIONr_long_range_B_other4.77129.8749851
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)
11A368540.07
12C368540.07
21A367160.07
22E367160.07
31B182760.04
32D182760.04
41B181240.06
42F181240.06
51C367320.07
52E367320.07
61D182060.06
62F182060.06
LS refinement shellResolution: 2.248→2.306 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.268 312 -
Rwork0.261 5963 -
obs--92.24 %
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)
12.81282.679-0.89238.34690.02971.5629-0.06090.3622-0.0385-0.54590.0784-0.36840.00860.318-0.01750.2486-0.10290.01280.41180.10510.1228.73118.642968.4598
20.2679-0.32660.15061.638-1.22671.9866-0.123-0.01140.02070.1039-0.0932-0.22640.10780.18690.21620.08440.0691-0.00060.2797-0.03010.152135.6453-29.8663110.7037
37.616-3.5595-4.49943.21312.81587.04290.08460.1158-0.0197-0.3483-0.24870.03750.0673-0.13510.16420.15960.036-0.03480.3538-0.03050.236725.3179-41.8352108.8834
41.2805-0.11550.58223.51341.01883.1657-0.0471-0.042-0.0003-0.0061-0.20250.11440.1348-0.21790.24970.0680.06930.0130.2609-0.02310.146329.5898-34.6916115.257
50.4095-0.260.24822.55-1.51331.3903-0.05720.1160.08640.0541-0.1182-0.4858-0.11680.30070.17540.066-0.03470.01470.26340.01670.147233.7309-4.198189.8896
610.72412.5895-2.27063.19570.65911.8056-0.35110.66660.4431-0.62280.11220.0897-0.0538-0.09830.23890.3333-0.10730.00630.29890.15250.207125.160524.669266.3219
72.1211.2965-1.80663.6964-4.07045.8524-0.10950.36590.368-0.02750.0847-0.1943-0.36510.21060.02470.2171-0.20810.02670.28090.11360.264432.538528.116276.4277
80.00940.4143-0.299223.7721-17.073512.2651-0.02340.01030.030.260.42990.516-0.1773-0.314-0.40650.4926-0.0222-0.07390.46190.02020.520828.323.333595.2558
90.26640.11180.00772.1141-0.64410.564-0.05780.16950.0601-0.12270.0256-0.24920.00050.14910.03230.1062-0.03210.03020.25490.0170.113821.6786-3.698585.669
101.73650.50690.73357.77080.91424.4159-0.11150.23830.3982-0.38550.1112-0.2381-0.43920.46350.00030.4193-0.15010.01260.24130.26930.472822.740341.638667.2799
116.3472-3.35411.00046.969-0.04745.4109-0.21160.14710.9428-0.00560.1428-0.3903-0.40740.36320.06870.5782-0.25250.01470.230.24470.683426.604649.502469.3529
120.73990.5423-0.37111.6532-0.82430.90910.0008-0.10720.09340.17120.04830.1037-0.01740.0531-0.04910.07640.02820.02020.1792-0.04140.0410.7956-13.9932112.009
131.987-0.10180.63151.08550.00912.1848-0.0473-0.038-0.2828-0.04440.0224-0.12630.33950.11110.02490.16780.05050.08150.11820.00910.092.1253-40.2795111.9184
140.76210.8853-0.54892.2815-1.07681.07830.0318-0.02370.27770.14080.11030.1666-0.19030.0404-0.14210.1259-0.00890.02840.1652-0.02790.1394.42522.3778104.1188
151.4891-1.7082-0.07713.0388-0.82671.11720.05760.00760.58820.27240.1916-0.0792-0.5274-0.0451-0.24920.3999-0.06730.02050.14720.16680.81898.595536.804487.7713
160.89940.99950.01419.54010.46310.8435-0.0410.13110.4716-0.00780.18740.6487-0.348-0.2835-0.14640.2680.06920.03230.25050.11010.4450.102827.635787.5326
170.33113.083-1.308229.6436-12.55165.3226-0.19580.0249-0.0052-1.19340.1105-0.3480.5114-0.09920.08530.5548-0.0404-0.08340.6080.1970.6211-0.970.209994.0994
180.51120.1148-0.08781.9918-0.86660.7491-0.02060.06420.29880.06440.08970.0623-0.16690.0958-0.06920.1419-0.03950.01560.18350.02980.212611.728510.879789.8194
193.9077-3.8775-4.06193.91963.18814.88780.15160.04090.3245-0.05610.0028-0.3076-0.7511-0.5092-0.15440.59070.0465-0.0210.12110.13780.71171.294951.4578.6689
203.5774-0.02540.85714.5235-3.21948.2130.08310.51170.64420.01260.25560.318-0.8277-0.5583-0.33870.58470.0971-0.00150.15810.25580.73171.254149.940970.8233
212.0141.02970.33585.6672-3.41935.9821-0.01020.38020.3849-0.44250.26420.65690.304-0.176-0.2540.0709-0.0058-0.11190.25660.17350.3205-1.407717.392868.168
221.53380.0488-0.08921.7891-0.91320.9838-0.11640.2179-0.5463-0.1762-0.0724-0.13710.26730.1340.18880.24860.04290.10890.2608-0.10830.2412.4191-43.62783.8096
2326.72973.8332-2.2795.56391.15375.25930.2107-0.382-0.22380.2488-0.2069-0.3866-0.05380.5091-0.00380.34020.0584-0.0950.34320.07390.15823.5633-45.096699.1114
246.07571.812-2.77641.9556-1.06123.0477-0.1958-0.3215-0.76950.0471-0.2531-0.27510.30490.46580.44890.24480.10490.0330.1762-0.01460.184814.778-47.765393.1087
250.865-0.32770.16761.9076-0.14260.5507-0.09570.33720.1244-0.1770.0144-0.03190.05290.13460.08130.14-0.03010.01340.34970.0180.03947.0457-15.507874.548
2627.47847.84043.41684.9888-2.03233.7141-0.3081-1.06471.23260.5789-0.7807-0.475-0.78610.3851.08880.7437-0.1571-0.18350.6857-0.03440.6798-14.679522.403666.3156
272.6652-0.96810.5412.7057-0.58161.2626-0.07550.5430.43-0.68210.15510.3094-0.05390.0456-0.07960.3125-0.1483-0.14440.41720.3130.26584.677719.872460.5013
282.18881.7052-1.742448.8297-18.47117.5532-0.2898-0.342-0.54840.6042-0.4834-1.3591-0.07780.3640.77320.4932-0.0162-0.02810.5821-0.00720.473115.0326-6.702271.7541
290.60.2905-0.11441.1034-0.27720.6782-0.08980.29870.3073-0.26140.14910.2505-0.0855-0.023-0.05930.188-0.0642-0.05830.32220.14240.1978.43169.748873.3954
307.44611.2929-2.27557.4152-1.95933.19860.01090.43020.4552-1.04870.2349-0.0044-0.62450.0033-0.24580.673-0.1125-0.06190.40330.36890.438512.526343.111952.2638
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A9 - 37
2X-RAY DIFFRACTION2A38 - 207
3X-RAY DIFFRACTION3A208 - 222
4X-RAY DIFFRACTION4A223 - 258
5X-RAY DIFFRACTION5A259 - 325
6X-RAY DIFFRACTION6B1 - 15
7X-RAY DIFFRACTION7B16 - 55
8X-RAY DIFFRACTION8B56 - 61
9X-RAY DIFFRACTION9B62 - 118
10X-RAY DIFFRACTION10B119 - 143
11X-RAY DIFFRACTION11B144 - 172
12X-RAY DIFFRACTION12C9 - 160
13X-RAY DIFFRACTION13C161 - 260
14X-RAY DIFFRACTION14C261 - 325
15X-RAY DIFFRACTION15D1 - 28
16X-RAY DIFFRACTION16D29 - 56
17X-RAY DIFFRACTION17D57 - 61
18X-RAY DIFFRACTION18D62 - 138
19X-RAY DIFFRACTION19D139 - 150
20X-RAY DIFFRACTION20D151 - 171
21X-RAY DIFFRACTION21E9 - 37
22X-RAY DIFFRACTION22E38 - 200
23X-RAY DIFFRACTION23E201 - 216
24X-RAY DIFFRACTION24E217 - 256
25X-RAY DIFFRACTION25E257 - 323
26X-RAY DIFFRACTION26E324 - 329
27X-RAY DIFFRACTION27F1 - 55
28X-RAY DIFFRACTION28F56 - 60
29X-RAY DIFFRACTION29F61 - 153
30X-RAY DIFFRACTION30F154 - 171

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