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

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Basic information

Entry
Database: PDB / ID: 5vtr
TitleCrystal structure of the A/Hong Kong/1/1968 (H3N2) influenza virus hemagglutinin G225L/L226S 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
6'-sialyl-N-acetyllactosamine / N-acetyl-alpha-neuraminic acid / Hemagglutinin
Similarity search - Component
Biological speciesInfluenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.5 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 / 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_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_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 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)172,69420
Polymers166,7346
Non-polymers5,95914
Water6,738374
1
A: Hemagglutinin HA1 chain
B: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,7067
Polymers55,5782
Non-polymers2,1285
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8260 Å2
ΔGint-6 kcal/mol
Surface area24800 Å2
MethodPISA
2
C: Hemagglutinin HA1 chain
D: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,5447
Polymers55,5782
Non-polymers1,9665
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7780 Å2
ΔGint-14 kcal/mol
Surface area24190 Å2
MethodPISA
3
E: Hemagglutinin HA1 chain
F: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,4446
Polymers55,5782
Non-polymers1,8664
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8000 Å2
ΔGint-13 kcal/mol
Surface area24080 Å2
MethodPISA
4


  • Idetical with deposited unit
  • defined by software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area40120 Å2
ΔGint-61 kcal/mol
Surface area56990 Å2
MethodPISA
Unit cell
Length a, b, c (Å)210.047, 131.062, 72.303
Angle α, β, γ (deg.)90.00, 98.63, 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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Hemagglutinin ... , 2 types, 6 molecules ACEBDF

#1: Protein Hemagglutinin HA1 chain


Mass: 35536.973 Da / Num. of mol.: 3 / Mutation: G225L/L226S
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 , 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.: 4
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.: 1
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.: 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: 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
#8: 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, 374 molecules

#9: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 374 / 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: 2.95 Å3/Da / Density % sol: 58.31 %
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: 2.5→50 Å / Num. obs: 66773 / % possible obs: 100 % / Redundancy: 6.2 % / CC1/2: 1 / Rpim(I) all: 0.05 / Rsym value: 0.12 / Net I/σ(I): 12.9
Reflection shellResolution: 2.5→2.58 Å / Redundancy: 4.8 % / Mean I/σ(I) obs: 1.5 / Num. unique obs: 6042 / CC1/2: 0.71 / Rpim(I) all: 0.29 / Rsym value: 0.58 / % possible all: 99.6

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Processing

Software
NameVersionClassification
REFMAC5.8.0155refinement
HKL-2000712data scaling
PHASER2.5.6phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4FNK

4fnk


Resolution: 2.5→50 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.94 / SU B: 17.442 / SU ML: 0.197 / Cross valid method: THROUGHOUT / ESU R: 0.443 / ESU R Free: 0.239 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.21324 3356 5 %RANDOM
Rwork0.1875 ---
obs0.18881 63416 99.6 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parametersBiso mean: 58.274 Å2
Baniso -1Baniso -2Baniso -3
1-1.08 Å20 Å2-0.42 Å2
2---0.83 Å20 Å2
3----0.12 Å2
Refinement stepCycle: 1 / Resolution: 2.5→50 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11526 0 395 374 12295
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0090.01912207
X-RAY DIFFRACTIONr_bond_other_d0.0020.0211185
X-RAY DIFFRACTIONr_angle_refined_deg1.4391.97416596
X-RAY DIFFRACTIONr_angle_other_deg0.913325818
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.9251463
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.39924.757576
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.71151977
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.6891570
X-RAY DIFFRACTIONr_chiral_restr0.0790.21880
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0213749
X-RAY DIFFRACTIONr_gen_planes_other0.0010.022802
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_it0.9543.2085870
X-RAY DIFFRACTIONr_mcbond_other0.9533.2085869
X-RAY DIFFRACTIONr_mcangle_it1.6054.817327
X-RAY DIFFRACTIONr_mcangle_other1.6054.817328
X-RAY DIFFRACTIONr_scbond_it1.6273.6196336
X-RAY DIFFRACTIONr_scbond_other1.6273.6196336
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other2.5715.3829270
X-RAY DIFFRACTIONr_long_range_B_refined5.22462.6748620
X-RAY DIFFRACTIONr_long_range_B_other5.20962.60748440
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)
11A200740.06
12C200740.06
21A199760.06
22E199760.06
31B106660.04
32D106660.04
41B107400.03
42F107400.03
51C200400.06
52E200400.06
61D107420.05
62F107420.05
LS refinement shellResolution: 2.498→2.563 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.286 252 -
Rwork0.285 4450 -
obs--95.38 %
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)
12.5519-1.14080.1163.46363.10666.33690.0857-0.36610.28740.25140.202-0.58580.12970.236-0.28770.0772-0.0464-0.10810.2416-0.10360.3068-14.828-13.9739.1974
21.6594-0.4725-0.45652.10510.94371.2116-0.1594-0.0632-0.62120.0594-0.1230.27680.2868-0.21780.28240.1959-0.08890.04780.27760.06920.2705-30.1245-75.821220.7449
30.6130.24980.02363.19790.12630.4192-0.1043-0.3450.1510.12010.0261-0.0154-0.0005-0.1040.07820.07790.0187-0.06160.3587-0.04460.0833-22.372-45.088633.1366
44.5079-2.4554-2.47869.73925.24373.17170.39240.14481.6044-0.8597-0.34810.9152-0.5496-0.2612-0.04430.71760.2224-0.15920.8759-0.03520.9933-0.6543-8.483242.0366
53.43150.22221.79111.17050.0524.4146-0.0919-0.37460.4320.45510.1525-0.0314-0.39430.2936-0.06060.32340.1034-0.15960.3578-0.32360.3889-17.4208-6.805648.4891
64.81764.42480.327411.49517.57739.6094-0.2648-0.23880.08690.72690.26010.30520.2630.11010.00470.36470.15180.00740.4106-0.07460.2125-29.2395-24.346442.2803
79.3897-0.891-5.70690.95661.20039.1476-0.0092-0.50450.04880.0345-0.0044-0.0224-0.1334-0.00540.01350.171-0.0036-0.0750.15790.05320.0581-25.7746-53.041721.6632
80.6156-0.4924-0.29331.29250.42540.7523-0.1369-0.22550.29380.24360.2155-0.1846-0.04190.1067-0.07860.11980.0559-0.11490.2761-0.10480.2021-25.5826-21.213230.7414
91.4617-2.6012-2.17496.47760.4589.5466-0.143-0.15520.22240.60550.3579-0.4917-0.47710.1246-0.21480.41220.0277-0.15140.2949-0.36450.4922-21.59114.910454.8115
104.1531-4.3758-1.431911.48381.24825.363-0.1428-0.78260.41880.91230.2746-0.2862-0.8217-0.318-0.13190.53660.1086-0.10660.4828-0.38390.4468-28.122911.32155.0733
113.6748-4.425-0.82616.87163.92194.829-0.0971-0.26980.44350.46070.28120.8846-0.0317-0.0805-0.18410.21060.19380.03310.4049-0.06460.2833-48.7608-3.324540.6486
120.41850.47380.16582.14921.33741.3227-0.1195-0.04390.0295-0.0867-0.11160.37740.0474-0.28760.23120.0772-0.04-0.07180.375-0.00260.2269-53.7385-53.78113.7332
131.14960.247-0.06163.5125-0.36533.8324-0.05860.0126-0.0234-0.0606-0.2862-0.24860.32790.29460.34480.0631-0.0423-0.01270.29320.06120.1556-44.3739-69.3275-8.7918
140.59480.28950.15022.90841.75431.418-0.058-0.05790.10310.016-0.12570.4457-0.0465-0.32120.18380.05770.0387-0.03910.3171-0.01020.1678-50.0061-35.508317.5047
156.6396-6.7982-0.96817.02531.44414.3156-0.6087-0.39650.26220.61960.3391-0.19160.11390.15230.26970.34060.0996-0.03570.3948-0.16370.2655-41.4289-6.730841.0716
160.4658-1.20560.76793.1817-2.01441.2814-0.089-0.2146-0.07110.02870.36960.3806-0.064-0.3226-0.28070.49730.21580.05220.7489-0.27290.7657-51.1291-1.491635.5659
171.5923-2.0952-2.03418.23746.62586.8935-0.0347-0.21110.396-0.16190.04340.2849-0.3513-0.2526-0.00860.12250.1571-0.02170.2247-0.0460.3011-47.8109-4.026128.8126
180.0080.05450.064415.509618.656222.47970.05510.00980.0051-0.9658-0.0343-0.1157-1.1696-0.1371-0.02080.50130.0251-0.00330.4294-0.07270.5989-44.6762-27.82311.9955
190.5336-0.5274-0.28841.89430.9560.9214-0.1265-0.16390.10380.04190.15660.2012-0.0377-0.0594-0.03020.0940.0322-0.05890.3177-0.01940.1559-37.8486-31.103222.8519
202.9939-1.50770.97915.8368-0.73355.0614-0.1254-0.51490.74590.23650.09590.4289-0.5522-0.49520.02950.48440.2044-0.01320.237-0.2940.6375-43.049913.334438.1984
2110.75037.75721.77565.70352.500414.65860.3278-0.29530.43140.2294-0.18840.2568-0.3940.2529-0.13940.64110.2241-0.0190.2029-0.27830.6825-37.947621.938942.6021
220.7006-0.8718-0.56612.98971.91331.97930.06260.10940.2632-0.34050.0608-0.1565-0.2625-0.0512-0.12340.0523-0.0098-0.01790.15850.07480.1643-19.8739-26.40711.7132
231.2452-0.2233-0.1311.1995-0.08781.1061-0.0720.1069-0.2055-0.07040.00430.01530.2624-0.06460.06770.1225-0.0584-0.02160.2096-0.01170.0754-15.4492-66.696-8.9482
246.0173-2.17546.36482.9441-3.959212.11820.1282-0.0130.004-0.1354-0.23730.13810.3981-0.35920.10910.0837-0.00080.06070.1096-0.00490.1303-24.3198-72.3361-3.0859
251.53660.22730.931.08630.06782.2505-0.18830.099-0.09960.01930.01290.10930.20180.05660.17540.1503-0.04540.01780.2222-0.0170.0949-15.7874-66.8949-3.373
261.123-0.792-0.58633.66412.14981.5420.01880.07590.2252-0.16650.0998-0.1002-0.1844-0.0458-0.11860.08540.0211-0.03340.16570.05110.0965-21.3112-27.90163.1386
271.02091.1357-0.23585.7510.15251.77630.1134-0.17550.564-0.20990.1807-0.5636-0.4850.1739-0.29410.3621-0.0490.05090.2272-0.18160.694-20.86681.945419.8869
280.8198-4.9405-2.264629.820713.67436.2762-0.2128-0.08230.10981.17420.5128-0.63240.52130.2846-0.30.3293-0.0336-0.00880.4865-0.00120.3768-15.9059-28.707913.4328
290.5547-0.1149-0.16611.50390.61930.6227-0.0573-0.05050.2756-0.10840.14350.037-0.1806-0.0637-0.08620.10870.0557-0.04950.1922-0.02050.1858-27.9854-20.460417.5396
302.85351.1117-1.9191.1945-3.379310.5230.5066-0.2640.14810.3913-0.14160.1983-1.24670.2492-0.3650.6961-0.035-0.04790.1052-0.27890.8815-17.041919.269528.8393
314.16410.1066-0.62832.18844.14179.71240.0538-0.66331.0352-0.03380.1536-0.3765-0.53250.3752-0.20740.5668-0.123-0.02120.1546-0.25690.6804-17.783219.051837.1571
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A9 - 37
2X-RAY DIFFRACTION2A38 - 258
3X-RAY DIFFRACTION3A259 - 324
4X-RAY DIFFRACTION4A325 - 329
5X-RAY DIFFRACTION5B1 - 38
6X-RAY DIFFRACTION6B39 - 58
7X-RAY DIFFRACTION7B59 - 75
8X-RAY DIFFRACTION8B76 - 133
9X-RAY DIFFRACTION9B134 - 152
10X-RAY DIFFRACTION10B153 - 172
11X-RAY DIFFRACTION11C9 - 24
12X-RAY DIFFRACTION12C25 - 159
13X-RAY DIFFRACTION13C160 - 258
14X-RAY DIFFRACTION14C259 - 325
15X-RAY DIFFRACTION15D1 - 15
16X-RAY DIFFRACTION16D16 - 26
17X-RAY DIFFRACTION17D27 - 55
18X-RAY DIFFRACTION18D56 - 61
19X-RAY DIFFRACTION19D62 - 124
20X-RAY DIFFRACTION20D125 - 160
21X-RAY DIFFRACTION21D161 - 171
22X-RAY DIFFRACTION22E9 - 82
23X-RAY DIFFRACTION23E83 - 200
24X-RAY DIFFRACTION24E201 - 222
25X-RAY DIFFRACTION25E223 - 263
26X-RAY DIFFRACTION26E264 - 325
27X-RAY DIFFRACTION27F1 - 54
28X-RAY DIFFRACTION28F55 - 61
29X-RAY DIFFRACTION29F62 - 138
30X-RAY DIFFRACTION30F139 - 152
31X-RAY DIFFRACTION31F153 - 171

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