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- PDB-7jpd: Crystal structure of the trimeric full length mature hemagglutini... -

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Basic information

Entry
Database: PDB / ID: 7jpd
TitleCrystal structure of the trimeric full length mature hemagglutinin from influenza A virus A/Fort Monmouth/1/1947
Components(Hemagglutinin ...) x 2
KeywordsVIRAL PROTEIN / National Institutes of Allergy and Infectious Diseases / NIAID / flu / seasonal flu / vaccine / HA / antigen / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease / SSGCID
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
Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B / Viral capsid/haemagglutinin protein
Similarity search - Domain/homology
IODIDE ION / Hemagglutinin
Similarity search - Component
Biological speciesInfluenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.95 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease (SSGCID)
CitationJournal: Sci Rep / Year: 2023
Title: Structural characterisation of hemagglutinin from seven Influenza A H1N1 strains reveal diversity in the C05 antibody recognition site.
Authors: Ghafoori, S.M. / Petersen, G.F. / Conrady, D.G. / Calhoun, B.M. / Stigliano, M.Z.Z. / Baydo, R.O. / Grice, R. / Abendroth, J. / Lorimer, D.D. / Edwards, T.E. / Forwood, J.K.
History
DepositionAug 7, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 6, 2021Provider: repository / Type: Initial release
Revision 1.1May 24, 2023Group: Database references / Refinement description / Category: citation / citation_author / struct_ncs_dom_lim
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 / _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_asym_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
Revision 1.2Oct 25, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.3Nov 20, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Hemagglutinin HA1 chain
a: Hemagglutinin HA2 chain
B: Hemagglutinin HA1 chain
b: Hemagglutinin HA2 chain
C: Hemagglutinin HA1 chain
c: Hemagglutinin HA2 chain
D: Hemagglutinin HA1 chain
d: Hemagglutinin HA2 chain
E: Hemagglutinin HA1 chain
e: Hemagglutinin HA2 chain
F: Hemagglutinin HA1 chain
f: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)357,215111
Polymers338,29912
Non-polymers18,91699
Water3,063170
1
A: Hemagglutinin HA1 chain
a: Hemagglutinin HA2 chain
D: Hemagglutinin HA1 chain
d: Hemagglutinin HA2 chain
E: Hemagglutinin HA1 chain
e: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)178,85457
Polymers169,1496
Non-polymers9,70451
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Hemagglutinin HA1 chain
b: Hemagglutinin HA2 chain
C: Hemagglutinin HA1 chain
c: Hemagglutinin HA2 chain
F: Hemagglutinin HA1 chain
f: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)178,36154
Polymers169,1496
Non-polymers9,21248
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)131.790, 142.360, 234.230
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 2 through 12 or (resid 13...
21(chain B and (resid 2 through 12 or (resid 13...
31(chain C and (resid 2 through 12 or (resid 13...
41(chain D and (resid 2 through 23 or (resid 24...
51(chain E and (resid 2 through 12 or (resid 13...
61(chain F and (resid 2 through 12 or (resid 13...
12chain H
22chain I
32chain K
42chain M
52chain O
62chain Q
13chain J
23chain L
33chain N
43chain P

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111SERSERASNASN(chain A and (resid 2 through 12 or (resid 13...AA2 - 122 - 12
121ASNASNASNASN(chain A and (resid 2 through 12 or (resid 13...AA1313
131SERSERPROPRO(chain A and (resid 2 through 12 or (resid 13...A - aA - B2 - 4892 - 160
141SERSERPROPRO(chain A and (resid 2 through 12 or (resid 13...A - aA - B2 - 4892 - 160
151SERSERPROPRO(chain A and (resid 2 through 12 or (resid 13...A - aA - B2 - 4892 - 160
161SERSERPROPRO(chain A and (resid 2 through 12 or (resid 13...A - aA - B2 - 4892 - 160
211SERSERASNASN(chain B and (resid 2 through 12 or (resid 13...BC2 - 122 - 12
221ASNASNASNASN(chain B and (resid 2 through 12 or (resid 13...BC1313
231SERSERPROPRO(chain B and (resid 2 through 12 or (resid 13...B - bC - D2 - 4892 - 160
241SERSERPROPRO(chain B and (resid 2 through 12 or (resid 13...B - bC - D2 - 4892 - 160
251SERSERPROPRO(chain B and (resid 2 through 12 or (resid 13...B - bC - D2 - 4892 - 160
261SERSERPROPRO(chain B and (resid 2 through 12 or (resid 13...B - bC - D2 - 4892 - 160
311SERSERASNASN(chain C and (resid 2 through 12 or (resid 13...CE2 - 122 - 12
321ASNASNASNASN(chain C and (resid 2 through 12 or (resid 13...CE1313
331SERSERPROPRO(chain C and (resid 2 through 12 or (resid 13...C - cE - F2 - 4892 - 160
341SERSERPROPRO(chain C and (resid 2 through 12 or (resid 13...C - cE - F2 - 4892 - 160
351SERSERPROPRO(chain C and (resid 2 through 12 or (resid 13...C - cE - F2 - 4892 - 160
411SERSERGLUGLU(chain D and (resid 2 through 23 or (resid 24...DG2 - 232 - 23
421LYSLYSLYSLYS(chain D and (resid 2 through 23 or (resid 24...DG2424
431SERSERPROPRO(chain D and (resid 2 through 23 or (resid 24...D - dG - H2 - 4892 - 160
441SERSERPROPRO(chain D and (resid 2 through 23 or (resid 24...D - dG - H2 - 4892 - 160
451SERSERPROPRO(chain D and (resid 2 through 23 or (resid 24...D - dG - H2 - 4892 - 160
511SERSERASNASN(chain E and (resid 2 through 12 or (resid 13...EI2 - 122 - 12
521ASNASNASNASN(chain E and (resid 2 through 12 or (resid 13...EI1313
531SERSERPROPRO(chain E and (resid 2 through 12 or (resid 13...E - eI - J2 - 4892 - 160
541SERSERPROPRO(chain E and (resid 2 through 12 or (resid 13...E - eI - J2 - 4892 - 160
551SERSERPROPRO(chain E and (resid 2 through 12 or (resid 13...E - eI - J2 - 4892 - 160
611SERSERASNASN(chain F and (resid 2 through 12 or (resid 13...FK2 - 122 - 12
621ASNASNASNASN(chain F and (resid 2 through 12 or (resid 13...FK1313
631SERSERPROPRO(chain F and (resid 2 through 12 or (resid 13...F - fK - L2 - 4892 - 160
112NAGNAGNAGNAGchain HHN1 - 2
212NAGNAGNAGNAGchain IIO1 - 2
312NAGNAGNAGNAGchain KKQ1 - 2
412NAGNAGNAGNAGchain MMS1 - 2
512NAGNAGNAGNAGchain OOU1 - 2
612NAGNAGNAGNAGchain QQW1 - 2
113NAGNAGMANMANchain JJP1 - 5
213NAGNAGMANMANchain LLR1 - 5
313NAGNAGMANMANchain NNT1 - 5
413NAGNAGMANMANchain PPV1 - 5

NCS ensembles :
ID
1
2
3

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Components

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Hemagglutinin ... , 2 types, 12 molecules ABCDEFabcdef

#1: Protein
Hemagglutinin HA1 chain


Mass: 36860.414 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/Fort Monmouth/1/1947(H1N1) / Gene: HA / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q20MG8
#2: Protein
Hemagglutinin HA2 chain


Mass: 19522.717 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/Fort Monmouth/1/1947(H1N1) / Gene: HA / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q20MG8

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Sugars , 4 types, 22 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-ROHGlycam 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
[][D-1-deoxy-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.: 6
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam 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
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}LINUCSPDB-CARE
#5: Polysaccharide
alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2- ...alpha-D-mannopyranose-(1-2)-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: 910.823 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam 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_d2-e1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#6: 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


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 11
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6 / Feature type: SUBJECT OF INVESTIGATION
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 , 3 types, 247 molecules

#7: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6O2
#8: Chemical...
ChemComp-IOD / IODIDE ION


Mass: 126.904 Da / Num. of mol.: 76 / Source method: obtained synthetically / Formula: I
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 170 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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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: 2.83 Å3/Da / Density % sol: 56.5 %
Crystal growTemperature: 287 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: InvbN.18715.a.KN11.PD38312 at 9.84 mg/mL against MCSG1 screen condition D11: 0.2 M sodium iodide, 20% PEG 3350 supplemented with 20% ethylene glycol as cryo-protectant; crystal tracking ID ...Details: InvbN.18715.a.KN11.PD38312 at 9.84 mg/mL against MCSG1 screen condition D11: 0.2 M sodium iodide, 20% PEG 3350 supplemented with 20% ethylene glycol as cryo-protectant; crystal tracking ID 301393d11, unique puck ID umg7-8

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 5.0.2 / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Sep 2, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.95→48.85 Å / Num. obs: 91660 / % possible obs: 98.2 % / Redundancy: 6.256 % / Biso Wilson estimate: 57.51 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.145 / Rrim(I) all: 0.159 / Χ2: 1.026 / Net I/σ(I): 9.41 / Num. measured all: 573436 / Scaling rejects: 10124
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured obsNum. possibleNum. unique obsCC1/2Rrim(I) all% possible all
2.95-3.036.9670.828247409680568050.7150.894100
3.03-3.116.8810.6132.7445750665166490.8410.663100
3.11-3.26.7390.5273.2443613647564720.8710.571100
3.2-3.36.4660.4583.7840809632263110.9020.49899.8
3.3-3.416.2660.3864.3737716609660190.940.42298.7
3.41-3.535.6640.2966.0232292589357010.9610.32896.7
3.53-3.666.1890.2128.0333100573953480.9770.23493.2
3.66-3.816.4140.218.3233034548251500.9730.2393.9
3.81-3.985.6640.179.826821527147350.9820.18989.8
3.98-4.176.3120.13211.9231808505150390.9890.14499.8
4.17-4.45.8150.11612.7328028483448200.990.12899.7
4.4-4.665.8140.09714.5726460456145510.9920.10799.8
4.66-4.996.2540.09415.2826898431043010.9930.10399.8
4.99-5.396.3010.09415.3225124399239870.9930.10399.9
5.39-5.96.2060.09715.0222986371237040.9930.10699.8
5.9-6.65.770.09414.5619468338633740.9930.10499.6
6.6-7.626.0160.07816.9117951299229840.9950.08699.7
7.62-9.336.2430.05720.5215927255625510.9980.06299.8
9.33-13.195.6570.04721.811411202220170.9980.05299.8
13.19-48.855.9820.03823.466831117311420.9990.04197.4

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
PHENIXdev-4274refinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing
PDB_EXTRACT3.25data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5vli

5vli


Resolution: 2.95→48.85 Å / SU ML: 0.46 / Cross valid method: THROUGHOUT / σ(F): 1.99 / Phase error: 27.06 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2864 4458 4.87 %
Rwork0.2538 87102 -
obs0.2554 91560 98.14 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 174.43 Å2 / Biso mean: 53.3845 Å2 / Biso min: 28.13 Å2
Refinement stepCycle: final / Resolution: 2.95→48.85 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms22128 0 685 170 22983
Biso mean--63.46 48.9 -
Num. residues----2895
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00423256
X-RAY DIFFRACTIONf_angle_d0.67131649
X-RAY DIFFRACTIONf_dihedral_angle_d18.5968244
X-RAY DIFFRACTIONf_chiral_restr0.0453584
X-RAY DIFFRACTIONf_plane_restr0.0054084
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A12909X-RAY DIFFRACTION8.29TORSIONAL
12B12909X-RAY DIFFRACTION8.29TORSIONAL
13C12909X-RAY DIFFRACTION8.29TORSIONAL
14D12909X-RAY DIFFRACTION8.29TORSIONAL
15E12909X-RAY DIFFRACTION8.29TORSIONAL
16F12909X-RAY DIFFRACTION8.29TORSIONAL
21H72X-RAY DIFFRACTION8.29TORSIONAL
22I72X-RAY DIFFRACTION8.29TORSIONAL
23K72X-RAY DIFFRACTION8.29TORSIONAL
24M72X-RAY DIFFRACTION8.29TORSIONAL
25O72X-RAY DIFFRACTION8.29TORSIONAL
26Q72X-RAY DIFFRACTION8.29TORSIONAL
31J168X-RAY DIFFRACTION8.29TORSIONAL
32L168X-RAY DIFFRACTION8.29TORSIONAL
33N168X-RAY DIFFRACTION8.29TORSIONAL
34P168X-RAY DIFFRACTION8.29TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.95-2.980.39951700.356629083078100
2.98-3.020.39921470.358329173064100
3.02-3.060.33491640.315528873051100
3.06-3.090.31811600.295729183078100
3.09-3.130.27271580.28329293087100
3.13-3.180.27861410.283129163057100
3.18-3.220.30781450.276729413086100
3.22-3.270.33141440.275229183062100
3.27-3.320.28781430.271629233066100
3.32-3.380.31071350.262829453080100
3.38-3.430.48551410.40382752289394
3.44-3.50.3711560.31462842299897
3.5-3.560.29771540.265129453099100
3.56-3.640.32351480.29812566271489
3.64-3.720.49291050.44592602270787
3.72-3.80.28071590.260929373096100
3.8-3.90.38281260.36252660278690
3.9-40.32121200.2642732285292
4-4.120.22441550.215729423097100
4.12-4.250.26651490.204629323081100
4.25-4.410.20941570.200529753132100
4.41-4.580.21341620.188629073069100
4.58-4.790.23081610.183629483109100
4.79-5.040.24771610.201729453106100
5.04-5.360.24491280.200130193147100
5.36-5.770.24421710.21129593130100
5.77-6.350.22961500.214230003150100
6.35-7.270.24141550.22130063161100
7.27-9.150.23031440.205330573201100
9.15-48.850.28311490.23583174332399
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)
10.94120.50262.15831.30481.56085.04480.3795-0.0221-0.1174-0.1172-0.12060.20.8931-0.049-0.0650.6312-0.06950.01360.3276-0.01540.419510.172-0.92917.035
21.10490.20771.19631.20261.987.9716-0.1464-0.2952-0.04440.3221-0.0875-0.06470.5641-0.0350.14430.4870.05960.02940.36190.04740.431525.16511.64151.607
32.24710.0119-0.68162.42770.24864.1128-0.0735-0.3889-0.05230.38530.0091-0.35410.39470.41270.06430.3380.0533-0.05310.3579-0.00220.407231.79120.35765.641
42.03781.00091.64251.65621.99864.7535-0.08880.0344-0.3075-0.35130.1425-0.2257-0.20260.04410.01040.36080.0863-0.04370.23030.00570.462529.66813.2147.382
50.70560.32860.9130.70160.51833.61650.2150.2216-0.2259-0.28130.05450.05370.4643-0.3804-0.18110.5521-0.0106-0.04410.3681-0.0220.44527.507-1.1395.64
60.5790.03640.61921.62281.78334.64240.02180.1373-0.1932-0.3701-0.06620.0426-0.0843-0.1303-0.11830.4411-0.0430.00690.3417-0.03690.41929.1556.913.776
70.85230.349-1.09660.5229-0.23561.77920.1974-0.04680.19320.1151-0.0663-0.0258-0.7945-0.0027-0.1610.65660.00890.04880.3451-0.03910.396654.294-0.78422.229
81.14740.6467-0.24421.8734-1.43474.2335-0.0109-0.32080.05890.4634-0.10690.088-0.40010.23380.04540.5560.06720.05050.3254-0.06840.35733.873-16.7159.537
92.30580.34410.00011.2894-1.36732.0937-0.0291-0.2887-0.07340.31280.03780.1174-0.2785-0.158-0.07660.39840.08170.06240.2715-0.02760.330733.735-27.07460.581
102.1589-0.6541-0.68381.6672-0.08642.19790.06040.28950.1652-0.06240.0547-0.1538-0.6323-0.225-0.20260.42510.0344-0.05260.36980.04820.43247.318-4.2632.551
110.88310.0019-0.37851.5586-0.75142.30260.11280.24980.2296-0.29910.0824-0.0284-0.3962-0.0583-0.13260.5349-0.02590.08280.33070.00930.392358.681-2.9135.088
121.41821.6356-2.59182.7332-3.46525.0888-0.21480.2881-0.0358-0.35150.36050.19320.507-0.4802-0.10660.4098-0.0774-0.00770.44210.01720.404340.289-37.83515.266
132.01590.33430.0852.0086-0.67953.5662-0.02730.0704-0.13690.04650.083-0.09730.171-0.1837-0.0320.3577-0.01020.0520.2219-0.03450.409136.436-53.7945.844
141.08150.6559-2.39050.6038-1.79368.5963-0.07480.0381-0.0024-0.17390.11070.01810.15130.2954-0.02760.4217-0.05240.02550.4287-0.04370.332755.697-22.722-4.109
150.55790.67891.84831.19652.73795.1875-0.24160.4410.161-0.30540.5221-0.0466-0.76661.054-0.19910.6102-0.22870.07440.5818-0.01320.481726.72837.36517.072
162.0788-0.23470.53092.30040.92083.6082-0.0650.08130.3098-0.00180.1031-0.1545-0.26080.3614-0.01150.3983-0.07620.05480.2354-0.0410.432630.89351.63553.147
170.4479-0.37160.36282.22421.89532.71290.00160.23090.2503-0.56550.1243-0.0856-0.26690.0942-0.17010.5614-0.1950.05450.35310.05740.527525.14449.38136.38
180.5897-0.13870.47110.14750.11354.1506-0.07310.1742-0.0373-0.16940.05590.046-0.2429-0.05930.04170.4122-0.0687-0.00260.3810.00180.336311.524.283-4.044
190.45120.52751.21560.77781.17832.4733-0.2153-0.07530.0446-0.1605-0.37910.4133-0.4511-0.96730.5680.43550.0411-0.1440.6156-0.02620.5616-12.3727.71213.967
201.24131.27372.34684.89684.27996.7975-0.1059-0.18690.3732-0.3976-0.37730.9908-0.593-0.30130.40490.3620.12640.0760.52380.00490.5168-5.14138.34752.261
211.91230.82770.58492.6280.15882.503-0.0193-0.21890.090.2197-0.01730.1607-0.063-0.18230.07490.31020.04810.08230.39010.01140.35753.41437.39166.466
220.0454-0.00590.1220.01330.12525.0584-0.14880.054-0.11070.2710.00870.35420.1378-0.06070.2090.2941-0.0206-0.00630.62290.02350.5707-8.58329.82936.85
231.17440.54321.64041.12262.29925.008-0.3174-0.09010.2347-0.1281-0.07250.5265-0.6675-0.79010.35930.2625-0.0337-0.01580.49230.01740.4173-5.95225.7549.889
241.93171.44592.78472.49741.77644.0488-0.145-0.33970.46810.3581-0.27731.207-0.0499-1.12520.70460.47380.0158-0.20610.8551-0.13380.6628-21.41515.274-11.177
252.91382.72874.3613.0314.5068.81780.3101-0.30710.00680.4198-0.41320.02430.9325-0.48050.14490.4035-0.0160.06890.3417-0.06240.3467-3.55820.10321.588
262.37511.70483.29292.07392.97166.7872-0.27440.4460.0168-0.3340.14450.3598-0.02080.04760.10060.3946-0.1215-0.07310.5193-0.06610.464-6.65915.522-2.003
270.5490.1987-0.90540.8237-1.71755.1959-0.1349-0.1027-0.1193-0.1578-0.2469-0.43170.31030.85110.53230.38560.07330.09520.50180.04820.601275.292-32.92129.044
282.58860.5956-0.52032.19850.47362.5027-0.0961-0.4224-0.14680.4588-0.0485-0.1420.15260.16870.17810.44510.1447-0.03970.42360.04090.366261.533-41.81765.195
290.78210.51150.09860.6425-0.84414.127-0.19220.10610.2203-0.0259-0.2321-0.3158-0.26550.59670.39980.46690.1335-0.00940.52220.04880.532268.972-32.88451.894
301.39750.764-1.41821.8305-1.19212.57190.0130.18280.1353-0.18210.1259-0.3552-0.1610.2821-0.06850.3486-0.11730.12130.5072-0.04470.554774.863-17.8435.378
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 2:58 )A2 - 58
2X-RAY DIFFRACTION2( CHAIN A AND RESID 59:109 )A59 - 109
3X-RAY DIFFRACTION3( CHAIN A AND RESID 110:236 )A110 - 236
4X-RAY DIFFRACTION4( CHAIN A AND RESID 237:288 )A237 - 288
5X-RAY DIFFRACTION5( CHAIN A AND RESID 289:324 ) OR ( CHAIN a AND RESID 330:366 )A289 - 324
6X-RAY DIFFRACTION5( CHAIN A AND RESID 289:324 ) OR ( CHAIN a AND RESID 330:366 )a330 - 366
7X-RAY DIFFRACTION6( CHAIN a AND RESID 367:489 )a367 - 489
8X-RAY DIFFRACTION7( CHAIN B AND RESID 2:64 )B2 - 64
9X-RAY DIFFRACTION8( CHAIN B AND RESID 65:162 )B65 - 162
10X-RAY DIFFRACTION9( CHAIN B AND RESID 163:269 )B163 - 269
11X-RAY DIFFRACTION10( CHAIN B AND RESID 270:298 )B270 - 298
12X-RAY DIFFRACTION11( CHAIN B AND RESID 299:324 ) OR ( CHAIN b AND RESID 330:489 )B299 - 324
13X-RAY DIFFRACTION11( CHAIN B AND RESID 299:324 ) OR ( CHAIN b AND RESID 330:489 )b330 - 489
14X-RAY DIFFRACTION12( CHAIN C AND RESID 2:99 )C2 - 99
15X-RAY DIFFRACTION13( CHAIN C AND RESID 100:288 )C100 - 288
16X-RAY DIFFRACTION14( CHAIN C AND RESID 289:324 ) OR ( CHAIN c AND RESID 330:489 )C289 - 324
17X-RAY DIFFRACTION14( CHAIN C AND RESID 289:324 ) OR ( CHAIN c AND RESID 330:489 )c330 - 489
18X-RAY DIFFRACTION15( CHAIN D AND RESID 2:99 )D2 - 99
19X-RAY DIFFRACTION16( CHAIN D AND RESID 100:236 )D100 - 236
20X-RAY DIFFRACTION17( CHAIN D AND RESID 237:288 )D237 - 288
21X-RAY DIFFRACTION18( CHAIN D AND RESID 289:324 ) OR ( CHAIN d AND RESID 330:489 )D289 - 324
22X-RAY DIFFRACTION18( CHAIN D AND RESID 289:324 ) OR ( CHAIN d AND RESID 330:489 )d330 - 489
23X-RAY DIFFRACTION19( CHAIN E AND RESID 2:58 )E2 - 58
24X-RAY DIFFRACTION20( CHAIN E AND RESID 59:99 )E59 - 99
25X-RAY DIFFRACTION21( CHAIN E AND RESID 100:254 )E100 - 254
26X-RAY DIFFRACTION22( CHAIN E AND RESID 255:298 )E255 - 298
27X-RAY DIFFRACTION23( CHAIN E AND RESID 299:324 ) OR ( CHAIN e AND RESID 330:337 )E299 - 324
28X-RAY DIFFRACTION23( CHAIN E AND RESID 299:324 ) OR ( CHAIN e AND RESID 330:337 )e330 - 337
29X-RAY DIFFRACTION24( CHAIN e AND RESID 338:366 )e338 - 366
30X-RAY DIFFRACTION25( CHAIN e AND RESID 367:403 )e367 - 403
31X-RAY DIFFRACTION26( CHAIN e AND RESID 404:489 )e404 - 489
32X-RAY DIFFRACTION27( CHAIN F AND RESID 2:99 )F2 - 99
33X-RAY DIFFRACTION28( CHAIN F AND RESID 100:236 )F100 - 236
34X-RAY DIFFRACTION29( CHAIN F AND RESID 237:288 )F237 - 288
35X-RAY DIFFRACTION30( CHAIN F AND RESID 289:324 ) OR ( CHAIN f AND RESID 330:489 )F289 - 324
36X-RAY DIFFRACTION30( CHAIN F AND RESID 289:324 ) OR ( CHAIN f AND RESID 330:489 )f330 - 489

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