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- PDB-4mbz: Structure of B-Lymphotropic Polyomavirus VP1 in complex with 3'-s... -

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Basic information

Entry
Database: PDB / ID: 4mbz
TitleStructure of B-Lymphotropic Polyomavirus VP1 in complex with 3'-sialyllactosamine
ComponentsMajor Capsid Protein VP1
KeywordsVIRAL PROTEIN / jelly roll / Polyomavirus / viral capsid (structural) protein / DNA encapsidation / receptor binding / Sialylated oligosaccharides
Function / homology
Function and homology information


T=7 icosahedral viral capsid / endocytosis involved in viral entry into host cell / host cell nucleus / virion attachment to host cell / structural molecule activity
Similarity search - Function
Capsid protein VP1,Polyomavirus / Polyomavirus Vp1; Chain A / Capsid protein VP1,Polyomavirus / Polyomavirus capsid protein VP1 superfamily / Polyomavirus coat protein / Double-stranded DNA virus, group I, capsid / Sandwich / Mainly Beta
Similarity search - Domain/homology
3'-sialyl-N-acetyllactosamine / ISOPROPYL ALCOHOL / Major capsid protein VP1
Similarity search - Component
Biological speciesB-lymphotropic polyomavirus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.75 Å
AuthorsKhan, Z.M. / Neu, U. / Stehle, T.
CitationJournal: Plos Pathog. / Year: 2013
Title: Structures of B-Lymphotropic Polyomavirus VP1 in Complex with Oligosaccharide Ligands.
Authors: Neu, U. / Khan, Z.M. / Schuch, B. / Palma, A.S. / Liu, Y. / Pawlita, M. / Feizi, T. / Stehle, T.
History
DepositionAug 21, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 4, 2013Provider: repository / Type: Initial release
Revision 1.1Jan 22, 2014Group: Source and taxonomy
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...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_struct_conn_angle / pdbx_struct_special_symmetry / 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.occupancy / _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_alt_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_alt_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_struct_special_symmetry.label_asym_id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_ptnr1_label_alt_id / _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_conn.ptnr2_label_seq_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Feb 28, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.2Apr 3, 2024Group: Refinement description / Category: pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Major Capsid Protein VP1
B: Major Capsid Protein VP1
C: Major Capsid Protein VP1
D: Major Capsid Protein VP1
E: Major Capsid Protein VP1
F: Major Capsid Protein VP1
G: Major Capsid Protein VP1
H: Major Capsid Protein VP1
I: Major Capsid Protein VP1
J: Major Capsid Protein VP1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)307,53770
Polymers301,25110
Non-polymers6,28760
Water52,2442900
1
A: Major Capsid Protein VP1
B: Major Capsid Protein VP1
C: Major Capsid Protein VP1
D: Major Capsid Protein VP1
E: Major Capsid Protein VP1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)154,05838
Polymers150,6255
Non-polymers3,43333
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area32480 Å2
ΔGint-216 kcal/mol
Surface area53510 Å2
MethodPISA
2
F: Major Capsid Protein VP1
G: Major Capsid Protein VP1
H: Major Capsid Protein VP1
I: Major Capsid Protein VP1
J: Major Capsid Protein VP1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)153,47932
Polymers150,6255
Non-polymers2,85427
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area30840 Å2
ΔGint-228 kcal/mol
Surface area54240 Å2
MethodPISA
Unit cell
Length a, b, c (Å)150.160, 97.240, 234.220
Angle α, β, γ (deg.)90.00, 96.21, 90.00
Int Tables number5
Space group name H-MC121
Components on special symmetry positions
IDModelComponents
11H-734-

HOH

Noncrystallographic symmetry (NCS)NCS oper:
IDCodeMatrixVector
1given(1), (1), (1)
2given(0.458008, -0.842586, 0.283333), (0.841235, 0.307804, -0.4445), (0.287319, 0.441934, 0.849789)0.64752, -0.77236, -0.44001
3given(-0.420352, -0.520314, 0.743356), (0.515233, -0.811233, -0.276471), (0.746886, 0.266787, 0.609087)1.80245, -0.09405, -1.11699
4given(-0.422152, 0.519125, 0.743167), (-0.520033, -0.810173, 0.270529), (0.742532, -0.272267, 0.611978)1.89887, 0.70604, -1.03236
5given(0.455367, 0.8434, 0.285162), (-0.844004, 0.306998, 0.439784), (0.283369, -0.440941, 0.85163)0.69948, 1.1757, -0.39425
6given(-0.976026, -0.215882, -0.027703), (-0.217606, 0.970493, 0.103882), (0.00446, 0.10742, -0.994204)64.63855, 0.58054, 115.29227
7given(-0.262017, -0.885543, -0.383615), (-0.892355, 0.070946, 0.445723), (-0.367491, 0.459108, -0.808808)62.46306, 2.71581, 116.4434
8given(0.531414, -0.33182, -0.77942), (-0.332619, -0.927929, 0.168262), (-0.779079, 0.169833, -0.603484)60.02583, 1.07214, 117.81561
9given(0.301001, 0.676659, -0.671961), (0.685762, -0.643238, -0.340552), (-0.662669, -0.358299, -0.657641)60.71618, -2.16964, 117.42177
10given(-0.627953, 0.750147, -0.207254), (0.757858, 0.528852, -0.382055), (-0.176991, -0.396982, -0.9006)63.52234, -2.42995, 115.84044

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Components

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Protein , 1 types, 10 molecules ABCDEFGHIJ

#1: Protein
Major Capsid Protein VP1


Mass: 30125.059 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) B-lymphotropic polyomavirus / Gene: VP1 / Plasmid: pET15b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P04010*PLUS

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Sugars , 2 types, 7 molecules

#2: Polysaccharide
N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose


Type: oligosaccharide / Mass: 471.411 Da / Num. of mol.: 6
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
#3: Polysaccharide N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose / 3'-sialyl-N-acetyllactosamine


Type: oligosaccharide, Oligosaccharide / Class: Substrate analog / Mass: 674.604 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Details: oligosaccharide / References: 3'-sialyl-N-acetyllactosamine
DescriptorTypeProgram
DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-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_b3-c2WURCSPDB2Glycan 1.1.0
[][b-D-GlcpNAc]{[(4+1)][b-D-Galp]{[(3+2)][a-D-Neup5Ac]{}}}LINUCSPDB-CARE

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Non-polymers , 5 types, 2953 molecules

#4: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Ca
#5: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Cl
#6: Chemical...
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 23 / Source method: obtained synthetically / Formula: C2H6O2
#7: Chemical
ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL


Mass: 60.095 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C3H8O / Comment: alkaloid*YM
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2900 / 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: 2.82 Å3/Da / Density % sol: 56.41 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 4.8
Details: 12% (v/v) Isopropanol, 0.2 M calcium chloride, 0.1 M sodium acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 93 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Sep 13, 2012
RadiationMonochromator: DCCM / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.75→50 Å / Num. all: 336648 / Num. obs: 333435 / % possible obs: 99.1 % / Observed criterion σ(F): -3 / Observed criterion σ(I): -3 / Redundancy: 3.1 % / Biso Wilson estimate: 27.3 Å2 / Net I/σ(I): 14.6
Reflection shellResolution: 1.75→1.8 Å / Redundancy: 3.1 % / Mean I/σ(I) obs: 2.3 / Num. unique all: 24809 / % possible all: 98.1

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Processing

Software
NameVersionClassification
RemDAqdata collection
MOLREPphasing
REFMAC5.8.0025refinement
XDSdata reduction
XSCALEdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: LPyV Native structure

Resolution: 1.75→48.75 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.955 / SU B: 4.533 / SU ML: 0.075 / Cross valid method: THROUGHOUT / ESU R: 0.099 / ESU R Free: 0.097 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
RfactorNum. reflection% reflectionSelection details
Rfree0.19485 16696 5 %RANDOM
Rwork0.16473 ---
all0.16625 336647 --
obs0.16625 316738 99.04 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 26.229 Å2
Baniso -1Baniso -2Baniso -3
1--0.21 Å20 Å2-0.12 Å2
2--0.45 Å20 Å2
3----0.22 Å2
Refinement stepCycle: LAST / Resolution: 1.75→48.75 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20872 0 390 2900 24162
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0090.0222254
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.2991.98830411
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.81852903
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.62125.426892
X-RAY DIFFRACTIONr_dihedral_angle_3_deg11.977153625
X-RAY DIFFRACTIONr_dihedral_angle_4_deg19.6561572
X-RAY DIFFRACTIONr_chiral_restr0.0860.23501
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.02116756
X-RAY DIFFRACTIONr_gen_planes_other
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_it1.3142.75711173
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it2.0353.85113995
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it2.433.52211079
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined7.58311.11837349
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.75→1.795 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.279 1110 -
Rwork0.247 23156 -
obs--97.99 %
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)
12.78843.51154.49754.45825.70423.53320.0635-0.06150.1135-0.019-0.07040.1904-0.2148-1.02170.00690.19720.0616-0.08090.25520.03190.158343.277525.861953.3415
218.16780.701821.89040.5447-1.113234.6705-0.39050.64210.0895-0.15370.0755-0.0851-0.22140.27560.3150.16130.04430.00430.16920.04680.203934.194229.609273.4716
31.2077-0.03720.4180.18970.09490.6359-0.0501-0.07070.12640.0571-0.01140.024-0.1069-0.02340.06150.0556-0.0047-0.00250.0763-0.0110.02640.620123.331496.3263
40.9320.90731.25874.6104-0.02172.1907-0.0229-0.16840.1710.2464-0.02930.4707-0.1359-0.25780.05220.04330.02390.04670.1548-0.04150.116526.503617.0463109.9912
50.7658-0.12970.31980.3572-0.20061.1441-0.0050.01480.03110.0025-0.0170.0595-0.0138-0.0690.02190.0164-0.0022-0.00560.0578-0.01240.018234.845719.779290.7307
617.31122.692311.90820.46312.423316.0115-0.3703-0.22420.4037-0.1038-0.01830.0786-0.5437-0.1120.38870.25930.02-0.05120.15590.04590.14956.9049-5.041545.5592
71.4108-0.22610.38450.8032-0.29311.96720.05120.08790.0881-0.03880.001-0.0988-0.06490.2148-0.05210.0179-0.01810.00220.07890.00470.029169.531719.458584.2469
81.2574-0.84451.40361.6528-1.80333.7780.00010.09390.06450.0337-0.0092-0.0683-0.14280.12860.00910.01010.00010.00410.0721-0.02310.017364.966611.535377.7814
90.5807-0.1066-0.0290.55210.03061.08960.0220.03560.0701-0.0308-0.00870.0091-0.03980.0448-0.01330.009-0.0064-0.00150.06530.00120.012359.121920.208282.2451
100.7433.0759-2.58312.9242-10.83659.0890.2598-0.1190.02860.9738-0.4383-0.2185-0.84310.36310.17850.41940.1675-0.08550.3383-0.19480.704350.568133.291657.1363
116.2737-4.49787.85274.1803-4.469111.2574-0.18030.25440.3223-0.0325-0.1268-0.3074-0.4410.30530.30710.2685-0.02710.01540.3497-0.0190.146236.4817-28.16856.6598
120.9497-0.21460.36850.9774-0.30542.1340.07910.0366-0.1293-0.07120.0176-0.13870.21080.0981-0.09670.05340.0492-0.0090.1004-0.01250.051972.6682-14.397982.2577
130.48490.025-0.09650.6102-0.40175.06280.00960.0109-0.0739-0.0516-0.0426-0.05630.04260.24320.03290.03470.02-0.02050.0508-0.01150.042262.2138-15.657779.2258
140.48790.18850.04830.91690.29770.786-0.00570.04280.0028-0.05030.0176-0.07750.02090.0652-0.0120.03050.0353-0.00860.0906-0.01260.015369.7757-3.117377.9176
150.93740.01131.11110.5517-0.02584.70460.01680.0526-0.0023-0.05460.0055-0.03320.0280.0635-0.02230.02990.029-0.01580.0552-0.01620.019565.1627-12.036374.5019
165.0657-3.73027.71744.8163-8.654316.32120.41330.6646-0.3337-0.8858-0.4825-0.15071.29080.73260.06920.39180.11820.06340.3666-0.06740.156611.0309-14.901571.6876
171.54040.45170.43130.9050.22572.18430.0712-0.0463-0.28270.0163-0.0129-0.00630.3269-0.1583-0.05830.1557-0.0146-0.00630.0818-0.01120.069944.1518-29.354294.7243
1838.8882-15.4033-15.129926.20917.033812.6579-0.56531.0717-2.5911-1.30090.1858-0.26540.2764-0.17030.37951.2594-0.12940.16570.3223-0.17620.392735.4424-41.296963.3742
190.6648-0.0497-0.18790.41310.20040.5171-0.00260.0339-0.1120.0130.0009-0.01930.1502-0.00830.00180.1023-0.0077-0.0230.08560.00090.029448.0811-22.367589.414
202.12610.61612.66111.12861.58287.0267-0.0071-0.0407-0.0660.0019-0.0002-0.02540.0816-0.19070.00730.0391-0.02030.01060.03110.00860.022241.7261-23.172690.5794
212.4408-1.50671.6910.9755-0.309220.45070.09330.0903-0.2107-0.0915-0.07750.15321.1333-0.8213-0.01590.3045-0.1192-0.07650.2331-0.06260.196313.997319.724668.4917
221.53640.31281.22980.97140.95171.9718-0.2043-0.2812-0.04240.12120.04620.2689-0.172-0.31730.15820.13680.04480.06380.22180.04720.087524.64550.104106.6297
230.45030.43130.12950.65460.23460.433-0.0042-0.1009-0.01680.0559-0.0340.05820.0546-0.08560.03820.0442-0.0070.01560.1105-0.00050.03826.838-1.431100.7554
240.7241-0.12930.36810.6526-0.14790.7052-0.0002-0.062-0.05680.0264-0.01180.07950.1065-0.09910.0120.0468-0.03260.00980.107-0.00480.017827.438-9.097299.0092
256.922510.2152-8.955717.9318-15.50620.6969-0.3006-0.4106-0.6976-0.0686-0.5066-0.60870.30190.49850.80730.11320.01690.04820.14120.02310.20475.4579-16.55782.6953
263.3449-3.40364.72363.5954-6.09219.27430.22190.40050.2387-0.1523-0.4901-0.2444-0.35211.24710.26830.2306-0.0754-0.06280.2755-0.02570.214315.258122.133565.2233
271.4262-0.0411.02981.52211.3344.7232-0.0044-0.030.2062-0.2066-0.02290.0655-0.522-0.08560.02730.24420.0213-0.07160.16930.00920.087415.86728.910121.2453
281.0115-0.00290.90330.87960.46373.0831-0.12080.04630.2643-0.19060.016-0.12-0.46330.22650.10480.22030.0247-0.03670.14360.01030.105128.45930.430429.2943
290.55010.0227-0.14050.44780.15160.5522-0.01680.0460.0842-0.1763-0.0070.0123-0.1599-0.03440.02370.22880.0285-0.05490.14080.01510.030423.498720.587520.8902
302.53950.91482.21071.08320.8694.1997-0.0209-0.16520.1102-0.16-0.0610.0498-0.0995-0.33310.08190.16920.0558-0.06280.0733-0.01350.038319.001123.821626.2488
3112.1859-2.60439.32752.0463-4.152611.6434-0.36150.46180.63030.1877-0.0653-0.17-0.55020.17820.42680.2336-0.03230.02140.2405-0.05970.14338.0527-11.009169.1995
321.5440.7107-0.05611.36951.38691.99840.21790.15520.12330.0996-0.18970.11220.0092-0.4502-0.02820.13390.0608-0.07520.360.00930.1822-9.537310.660534.605
331.4835-0.22.03671.0886-2.073410.11450.10190.0280.0912-0.05360.17010.2815-0.4338-0.7444-0.2720.15530.0959-0.06710.2117-0.03390.1769-7.666819.186132.6772
342.6374-1.0926-3.667525.987914.541611.86720.3768-0.24910.69411.4269-0.08680.77310.12150.0476-0.290.43170.1189-0.06030.5521-0.16170.40680.955725.155565.5681
350.47040.1739-0.14890.7113-0.00020.9224-0.00640.04480.057-0.0732-0.03230.107-0.1216-0.1730.03870.11220.054-0.07360.19-0.04090.0850.242113.621734.1797
3613.41163.4413.71444.74374.124514.1961-0.0679-0.86550.072-0.0329-0.07640.1031-0.1481-0.74240.14430.2782-0.01020.04370.340.05660.106633.6429-28.403756.036
370.17970.0173-0.47251.33580.23342.022-0.06510.0889-0.1103-0.09390.01820.28780.2663-0.05280.04690.1519-0.0736-0.0430.3031-0.12030.2552-3.141-20.67930.2115
381.7191-0.38711.88891.1712-0.83984.39950.0122-0.3677-0.22520.11440.10740.20190.2869-0.7943-0.11960.1518-0.06220.03990.2865-0.06110.1634-4.1305-20.320347.1605
390.5873-0.2357-0.27160.42730.05840.5593-0.00250.1656-0.1256-0.1173-0.04830.1710.1067-0.20410.05080.1411-0.0358-0.04060.2325-0.08240.1038-0.1693-13.578326.894
400.8991-0.29410.15410.7861-0.26951.1656-0.0391-0.0041-0.02950.0056-0.02560.13240.0625-0.16650.06470.0948-0.0389-0.01620.1787-0.06360.0876-0.2893-12.004738.2129
415.19951.07934.23152.76855.579415.07490.2172-0.2458-0.42990.2738-0.36-0.01990.487-0.59360.14270.22920.0004-0.01710.22380.03570.179456.0408-6.861544.4079
422.9708-0.64031.19770.9615-0.52123.07390.03180.1389-0.3343-0.1108-0.0604-0.05320.25350.10480.02860.2190.00450.01170.1463-0.02770.07627.9804-24.20615.5195
434.214-0.62233.30610.5477-0.00636.00780.32730.0071-0.5924-0.0731-0.04950.06370.93340.2146-0.27770.30370.00510.02890.1186-0.0220.188527.3828-32.506727.5763
440.56890.0059-0.20810.5658-0.11620.7576-0.05550.0314-0.1258-0.1105-0.05430.08280.1691-0.0940.10980.1773-0.0061-0.01050.1589-0.05070.05819.9161-20.817822.4751
451.5257-0.42751.7381.1768-1.02915.3502-0.0046-0.0229-0.1376-0.0582-0.03520.00930.22830.00780.03980.1120.00660.01940.1176-0.03410.036928.0459-22.75926.352
460.36540.79692.04682.94521.364720.8122-0.00660.0564-0.0679-0.19160.2034-0.22460.50410.704-0.19680.16450.0078-0.03090.2704-0.01860.170644.739724.622650.3309
471.5152-0.00460.8471.3779-0.49961.3424-0.12360.15750.033-0.30850.045-0.2292-0.25770.21780.07860.2656-0.01690.04440.1909-0.00210.053739.52744.02298.7424
487.7626-5.72-0.033418.4263-8.07898.5697-0.16580.42340.1971-0.607-0.4427-2.02630.71331.1120.60850.3069-0.02250.01260.4717-0.020.436865.5918-0.287230.9386
490.4648-0.0220.11510.71960.04710.5853-0.03210.0868-0.0065-0.1423-0.0108-0.0719-0.04510.07810.04290.18550.0055-0.00540.15360.00220.013935.4407-0.462815.1626
508.1626-3.96896.35354.0342-4.97347.22450.1250.2104-0.2996-0.0621-0.1421-0.17770.15120.30560.01710.1314-0.0212-0.02350.1716-0.00610.076653.72170.124632.7272
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A26 - 38
2X-RAY DIFFRACTION2A39 - 47
3X-RAY DIFFRACTION3A48 - 163
4X-RAY DIFFRACTION4A164 - 195
5X-RAY DIFFRACTION5A196 - 302
6X-RAY DIFFRACTION6B26 - 37
7X-RAY DIFFRACTION7B39 - 95
8X-RAY DIFFRACTION8B96 - 146
9X-RAY DIFFRACTION9B147 - 295
10X-RAY DIFFRACTION10B296 - 301
11X-RAY DIFFRACTION11C26 - 37
12X-RAY DIFFRACTION12C38 - 95
13X-RAY DIFFRACTION13C96 - 146
14X-RAY DIFFRACTION14C147 - 248
15X-RAY DIFFRACTION15C249 - 300
16X-RAY DIFFRACTION16D27 - 38
17X-RAY DIFFRACTION17D39 - 100
18X-RAY DIFFRACTION18D101 - 108
19X-RAY DIFFRACTION19D109 - 268
20X-RAY DIFFRACTION20D269 - 300
21X-RAY DIFFRACTION21E26 - 38
22X-RAY DIFFRACTION22E39 - 74
23X-RAY DIFFRACTION23E75 - 156
24X-RAY DIFFRACTION24E157 - 294
25X-RAY DIFFRACTION25E295 - 302
26X-RAY DIFFRACTION26F26 - 38
27X-RAY DIFFRACTION27F39 - 74
28X-RAY DIFFRACTION28F75 - 119
29X-RAY DIFFRACTION29F120 - 269
30X-RAY DIFFRACTION30F270 - 299
31X-RAY DIFFRACTION31G26 - 37
32X-RAY DIFFRACTION32G38 - 74
33X-RAY DIFFRACTION33G75 - 97
34X-RAY DIFFRACTION34G98 - 109
35X-RAY DIFFRACTION35G110 - 298
36X-RAY DIFFRACTION36H26 - 37
37X-RAY DIFFRACTION37H38 - 77
38X-RAY DIFFRACTION38H78 - 111
39X-RAY DIFFRACTION39H112 - 181
40X-RAY DIFFRACTION40H182 - 298
41X-RAY DIFFRACTION41I26 - 38
42X-RAY DIFFRACTION42I39 - 74
43X-RAY DIFFRACTION43I75 - 109
44X-RAY DIFFRACTION44I110 - 248
45X-RAY DIFFRACTION45I249 - 300
46X-RAY DIFFRACTION46J26 - 37
47X-RAY DIFFRACTION47J38 - 95
48X-RAY DIFFRACTION48J96 - 106
49X-RAY DIFFRACTION49J107 - 286
50X-RAY DIFFRACTION50J287 - 301

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