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- PDB-4h53: Influenza N2-Tyr406Asp neuraminidase in complex with beta-Neu5Ac -

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Basic information

Entry
Database: PDB / ID: 4h53
TitleInfluenza N2-Tyr406Asp neuraminidase in complex with beta-Neu5Ac
ComponentsNeuraminidase
KeywordsHYDROLASE / NEURAMINIDASE / INFLUENZA VIRUS SURFACE
Function / homology
Function and homology information


exo-alpha-(2->3)-sialidase activity / exo-alpha-(2->6)-sialidase activity / exo-alpha-(2->8)-sialidase activity / exo-alpha-sialidase / viral budding from plasma membrane / carbohydrate metabolic process / host cell plasma membrane / virion membrane / membrane / metal ion binding
Similarity search - Function
Sialidase, Influenza viruses A/B / Glycoside hydrolase, family 34 / Neuraminidase / Neuraminidase - #10 / Sialidase superfamily / 6 Propeller / Neuraminidase / Mainly Beta
Similarity search - Domain/homology
N-acetyl-beta-neuraminic acid / Neuraminidase
Similarity search - Component
Biological speciesInfluenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.5 Å
AuthorsVavricka, C.J. / Liu, Y. / Kiyota, H. / Sriwilaijaroen, N. / Qi, J. / Tanaka, K. / Wu, Y. / Li, Q. / Li, Y. / Yan, J. ...Vavricka, C.J. / Liu, Y. / Kiyota, H. / Sriwilaijaroen, N. / Qi, J. / Tanaka, K. / Wu, Y. / Li, Q. / Li, Y. / Yan, J. / Suzuki, Y. / Gao, G.F.
CitationJournal: Nat Commun / Year: 2013
Title: Influenza neuraminidase operates via a nucleophilic mechanism and can be targeted by covalent inhibitors
Authors: Vavricka, C.J. / Liu, Y. / Kiyota, H. / Sriwilaijaroen, N. / Qi, J. / Tanaka, K. / Wu, Y. / Li, Q. / Li, Y. / Yan, J. / Suzuki, Y. / Gao, G.F.
History
DepositionSep 18, 2012Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Feb 20, 2013Provider: repository / Type: Initial release
Revision 1.1Feb 27, 2013Group: Structure summary
Revision 1.2Jul 31, 2013Group: Database references / Derived calculations
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Database references / 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_struct_conn_angle / pdbx_validate_close_contact / struct_asym / struct_conn / struct_ref_seq_dif / 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_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _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.ptnr1_label_seq_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 / _struct_ref_seq_dif.details
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Nov 8, 2023Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Neuraminidase
B: Neuraminidase
C: Neuraminidase
D: Neuraminidase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)180,53022
Polymers172,0274
Non-polymers8,50318
Water39,3812186
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area25860 Å2
ΔGint28 kcal/mol
Surface area46730 Å2
MethodPISA
Unit cell
Length a, b, c (Å)83.217, 114.831, 84.259
Angle α, β, γ (deg.)90.00, 99.71, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
Neuraminidase


Mass: 43006.688 Da / Num. of mol.: 4 / Fragment: ECTODOMAIN, UNP residues 82-469 / Mutation: Y406D
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/RI/5+/1957(H2N2) / Cell line (production host): SF9 / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: Q194T1

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Sugars , 7 types, 14 molecules

#2: Polysaccharide alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[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: 1235.105 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,7,6/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1_e6-g1WURCSPDB2Glycan 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]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#3: Polysaccharide N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose


Type: oligosaccharide / Mass: 471.411 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DNeup5Aca2-3DGalpb1-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/a3-b2WURCSPDB2Glycan 1.1.0
[][b-D-Galp]{[(3+2)][a-D-Neup5Ac]{}}LINUCSPDB-CARE
#4: 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.: 4
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
#5: 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.: 1
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
#6: Polysaccharide alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D- ...alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[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: 1072.964 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1WURCSPDB2Glycan 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]{[(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


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0
#9: Sugar ChemComp-SLB / N-acetyl-beta-neuraminic acid / N-acetylneuraminic acid / sialic acid / O-sialic acid / 5-N-ACETYL-BETA-D-NEURAMINIC ACID / BETA-SIALIC ACID


Type: D-saccharide, beta linking / Mass: 309.270 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Formula: C11H19NO9
IdentifierTypeProgram
DNeup5AcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-neuraminic acidCOMMON NAMEGMML 1.0
b-D-Neup5AcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
Neu5AcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 3 types, 2190 molecules

#7: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Ca
#10: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#11: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2186 / 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: 2.31 Å3/Da / Density % sol: 46.68 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 6
Details: 0.1M MES monohydrate pH 6.0, 14% w/v Polyethylene glycol 4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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Data collection

DiffractionMean temperature: 93 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Apr 30, 2012
RadiationMonochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.5→50 Å / Num. obs: 248232 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3
Reflection shellResolution: 1.5→1.55 Å / % possible all: 99.8

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Processing

Software
NameVersionClassification
HKL-2000data collection
PHASESphasing
PHENIX(phenix.refine: 1.7.3_928)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3TIA

3tia


Resolution: 1.5→39.051 Å / Occupancy max: 1 / Occupancy min: 0.26 / FOM work R set: 0.9266 / SU ML: 0.15 / σ(F): 1.34 / Phase error: 14.04 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.1613 12469 5.02 %RANDOM
Rwork0.14 ---
all0.1613 248190 --
obs0.1411 248190 99.85 %-
Solvent computationShrinkage radii: 0.98 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 30.664 Å2 / ksol: 0.337 e/Å3
Displacement parametersBiso max: 60.62 Å2 / Biso mean: 12.3543 Å2 / Biso min: 3.2 Å2
Baniso -1Baniso -2Baniso -3
1-1.3941 Å20 Å2-2.2457 Å2
2---1.759 Å2-0 Å2
3---0.3649 Å2
Refinement stepCycle: LAST / Resolution: 1.5→39.051 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12052 0 565 2186 14803
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00713007
X-RAY DIFFRACTIONf_angle_d1.36617688
X-RAY DIFFRACTIONf_dihedral_angle_d22.834791
X-RAY DIFFRACTIONf_chiral_restr0.1411983
X-RAY DIFFRACTIONf_plane_restr0.0052249
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
1.5001-1.51720.19814050.1945760697
1.5172-1.5350.20934150.18527818100
1.535-1.55370.19634120.17747800100
1.5537-1.57340.19854450.17037818100
1.5734-1.59410.17893860.15727940100
1.5941-1.6160.18274360.15377785100
1.616-1.6390.1894100.157851100
1.639-1.66350.17224210.1417879100
1.6635-1.68950.17454010.14127815100
1.6895-1.71720.1664270.13737848100
1.7172-1.74680.17433850.13597860100
1.7468-1.77860.16373940.13227861100
1.7786-1.81280.17264610.13287826100
1.8128-1.84980.1623820.13157887100
1.8498-1.890.16714280.13317840100
1.89-1.9340.16313880.13227865100
1.934-1.98230.16034020.14087894100
1.9823-2.03590.16294640.13557815100
2.0359-2.09580.15744230.13667844100
2.0958-2.16350.15714320.13587843100
2.1635-2.24080.15824220.13377826100
2.2408-2.33050.15654250.13447908100
2.3305-2.43660.15363950.13597852100
2.4366-2.5650.1614070.1427890100
2.565-2.72570.17074300.15027908100
2.7257-2.9360.16353900.14687871100
2.936-3.23140.15024060.14467950100
3.2314-3.69870.15454040.12837898100
3.6987-4.65870.13184310.11837915100
4.6587-39.06470.15434420.1498008100
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)
10.0273-0.0350.01950.0641-0.05990.04760.0266-0.01650.01140.0229-0.0378-0.0009-0.0041-0.0163-00.0535-0.00210.00810.0486-0.01590.055635.5373-6.038615.8384
20.2176-0.04220.02490.0851-0.06770.0433-0.00020.00740.0071-0.01090.00930.0024-0.00030.001200.0495-0.00290.00340.04030.00010.031524.5247-12.31742.6425
30.0547-0.0190.03910.0720.0120.0333-0.01290.0570.08-0.04790.0571-0.0060.0280.03610.00320.0508-0.00940.01150.05410.01150.043824.77843.87-1.7003
40.03980.03510.03920.03670.01950.0378-0.03040.04410.0679-0.00960.03890.011-0.024-0.003-00.0636-0.00190.00640.05210.00830.07928.87776.50781.3901
50.04930.0072-0.00280.0618-0.02770.0095-0.01490.09460.08-0.10480.0010.0220.0267-0.0233-0.00220.07820.00140.01350.06450.01890.073933.98217.0688-2.6201
60.05690.03-0.0150.07890.00350.0241-0.00930.0730.0645-0.0504-0.0261-0.010400.0444-0.02630.072-0.00790.01880.08080.02360.055446.05593.8146-5.9402
70.0520.0053-0.00620.0522-0.03140.03440.00780.0360.0244-0.0306-0.0342-0.0287-0.03130.040100.0601-0.01070.01210.05830.00720.057348.9093-1.46774.6925
80.1941-0.02910.00770.0107-0.02750.0540.00460.0170.0126-0.0023-0.0173-0.0301-0.0092-0.0147-0.00040.0499-0.00450.01370.048-0.0080.034141.1452-14.29547.8274
90.08870.0423-0.00150.0226-0.0007-0.0023-0.03070.02450.04030.05140.025-0.0266-0.0062-0.0078-00.07410.0119-0.00140.05040.00710.04927.2268-13.29055.5444
100.1415-0.04310.00390.0709-0.09870.1601-0.00470.0003-0.004-0.02120.01640.0216-0.0125-0.0036-00.0455-0.0027-0.00440.04360.00370.05783.7465-30.03912.0422
110.0439-0.0078-0.02810.0321-0.02630.0429-0.0167-0.0241-0.0205-0.00340.03860.0710.0097-0.0540.00280.06120.0022-0.01340.06430.00480.0836-12.004-24.428910.6074
120.0365-0.016-0.0170.0313-0.02060.02480.01110.0262-0.01-0.01950.04030.0496-0.0082-0.0599-00.05240.005-0.00780.0650.00960.0763-11.9295-19.51817.6888
130.0299-0.0024-0.00610.0043-0.00860.01440.00320.00770.01680.00530.05520.0410.0562-0.05630.0050.06010.0013-0.0110.0890.01110.0888-13.539-21.05331.6942
140.03430.02520.00270.0271-0.01710.0297-0.02880.0734-0.0012-0.04620.0470.05050.0154-0.07360.00160.0933-0.0165-0.03110.10450.010.0803-10.8004-22.4002-10.8434
150.02510.00530.01490.0551-0.03830.0749-0.03040.05710.0154-0.0570.03090.03690.0225-0.0359-00.0756-0.002-0.01820.06840.01280.0587-0.3837-16.1702-10.4718
160.09530.02090.01780.046-0.07690.10880.00610.03110.0051-0.02380.00120.02570.0069-0.008200.0616-0.0041-0.00650.04550.00030.050110.5592-22.4698-2.1766
170.09380.06050.02480.03790.01470.00310.0299-0.016-0.00460.0076-0.0113-0.0018-0.002-0.053-00.07030.00380.01110.0613-0.00410.048331.92-25.468239.7506
180.06680.08860.00970.15-0.03670.04790.0067-0.0081-0.00810.00450.001-0.00710.00680.020900.03550.00240.00260.0459-0.00360.042940.2369-27.085622.4185
190.0287-0.02760.02530.0578-0.01620.01930.0144-0.01730.01990.0102-0.0064-0.01010.00760.004200.0423-0.00280.0110.0509-0.00610.044841.7474-15.445926.5927
200.01690.0217-0.02560.0471-0.0010.0503-0.0172-0.02380.03690.00370.0038-0.03030.00020.033700.0519-0.00040.00250.0662-0.01050.061649.5437-11.435436.749
210.03770.0329-0.00720.0254-0.01040.03280.0099-0.02520.01710.0935-0.0227-0.0343-0.02690.013800.072-0.0048-0.00580.0611-0.01170.057947.948-13.355541.8953
220.01780.01920.01620.0288-0.00580.03660.04330.03840.01720.079-0.0611-0.0567-0.02270.03130.00350.0792-0.0075-0.0090.0749-0.00760.072852.5724-17.56243.7558
230.10110.01260.02150.0203-0.00550.00510.0312-0.0394-0.00910.0753-0.0407-0.1149-0.03510.05580.00040.0688-0.0063-0.02710.08840.01130.079656.7342-29.379246.4343
240.0610.0410.0070.03820.00330.04170.0388-0.0543-0.04770.0294-0.0161-0.07350.02110.028900.0675-0.0082-0.0130.06890.00710.045745.756-34.340247.1845
250.02330.01280.02170.0581-0.03480.04750.0164-0.0018-0.00690.0328-0.01360.00220.0133-0.0172-00.0458-0.0050.01180.0531-0.00640.040635.946-26.435840.5725
260.05670.00970.03990.0538-0.05520.07240.0325-0.0037-0.03730.02380.0001-0.02980.02510.012700.05730.00350.00040.0566-0.00550.057339.5902-39.591129.8719
270.0960.0484-0.00080.0362-0.0680.1174-0.00590.00760.0310.01090.00880.0136-0.0325-0.015800.05350.00910.0040.0480.00360.05878.5979-34.000828.7981
280.03170.00320.00850.00790.01440.02010.01820.0038-0.03780.00310.020.01870.04420.003600.0532-0.0002-0.00270.0470.00570.057227.02-46.983926.5606
290.15970.06140.05720.1391-0.05650.17510.006-0.0306-0.02020.03880.01310.0178-0.0004-0.02610.00030.04410.00560.01140.04550.01160.04897.8054-43.563140.6915
300.08530.05160.03910.0763-0.03680.071-0.01430.0036-0.01420.01440.01880.01480.019-0.0217-00.04360.00540.00090.04640.00660.06747.4186-43.217323.6806
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resseq 82:111)A82 - 111
2X-RAY DIFFRACTION2chain 'A' and (resseq 112:230)A112 - 230
3X-RAY DIFFRACTION3chain 'A' and (resseq 231:258)A231 - 258
4X-RAY DIFFRACTION4chain 'A' and (resseq 259:290)A259 - 290
5X-RAY DIFFRACTION5chain 'A' and (resseq 291:311)A291 - 311
6X-RAY DIFFRACTION6chain 'A' and (resseq 312:351)A312 - 351
7X-RAY DIFFRACTION7chain 'A' and (resseq 352:406)A352 - 406
8X-RAY DIFFRACTION8chain 'A' and (resseq 407:469)A407 - 469
9X-RAY DIFFRACTION9chain 'B' and (resseq 82:111)B82 - 111
10X-RAY DIFFRACTION10chain 'B' and (resseq 112:230)B112 - 230
11X-RAY DIFFRACTION11chain 'B' and (resseq 231:258)B231 - 258
12X-RAY DIFFRACTION12chain 'B' and (resseq 259:290)B259 - 290
13X-RAY DIFFRACTION13chain 'B' and (resseq 291:311)B291 - 311
14X-RAY DIFFRACTION14chain 'B' and (resseq 312:351)B312 - 351
15X-RAY DIFFRACTION15chain 'B' and (resseq 352:406)B352 - 406
16X-RAY DIFFRACTION16chain 'B' and (resseq 407:469)B407 - 469
17X-RAY DIFFRACTION17chain 'C' and (resseq 82:111)C82 - 111
18X-RAY DIFFRACTION18chain 'C' and (resseq 112:156)C112 - 156
19X-RAY DIFFRACTION19chain 'C' and (resseq 157:230)C157 - 230
20X-RAY DIFFRACTION20chain 'C' and (resseq 231:258)C231 - 258
21X-RAY DIFFRACTION21chain 'C' and (resseq 259:290)C259 - 290
22X-RAY DIFFRACTION22chain 'C' and (resseq 291:311)C291 - 311
23X-RAY DIFFRACTION23chain 'C' and (resseq 312:351)C312 - 351
24X-RAY DIFFRACTION24chain 'C' and (resseq 352:406)C352 - 406
25X-RAY DIFFRACTION25chain 'C' and (resseq 407:429)C407 - 429
26X-RAY DIFFRACTION26chain 'C' and (resseq 430:469)C430 - 469
27X-RAY DIFFRACTION27chain 'D' and (resseq 82:134)D82 - 134
28X-RAY DIFFRACTION28chain 'D' and (resseq 135:156)D135 - 156
29X-RAY DIFFRACTION29chain 'D' and (resseq 157:406)D157 - 406
30X-RAY DIFFRACTION30chain 'D' and (resseq 407:469)D407 - 469

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