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- PDB-5w1x: Crystal Structure of Humanpapillomavirus18 (HPV18) Capsid L1 Pent... -

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Basic information

Entry
Database: PDB / ID: 5w1x
TitleCrystal Structure of Humanpapillomavirus18 (HPV18) Capsid L1 Pentamers Bound to Heparin Oligosaccharides
ComponentsMajor capsid protein L1
KeywordsVIRAL PROTEIN / protein oligosaccharide complex / jelly roll / capsid protein / binds to host receptor / receptor heparin oligosaccharides / virus capsid
Function / homology
Function and homology information


T=7 icosahedral viral capsid / endocytosis involved in viral entry into host cell / virion attachment to host cell / host cell nucleus / structural molecule activity / membrane
Similarity search - Function
Major capsid L1 (late) superfamily, Papillomavirus / Polyomavirus Vp1; Chain A / Major capsid L1 (late) protein, Papillomavirus / Major capsid L1 (late) superfamily, Papillomavirus / L1 (late) protein / Double-stranded DNA virus, group I, capsid / Sandwich / Mainly Beta
Similarity search - Domain/homology
Major capsid protein L1 / Major capsid protein L1
Similarity search - Component
Biological speciesHuman papillomavirus type 18
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.374 Å
AuthorsChen, X.S. / Dasgupta, J.
CitationJournal: J. Biol. Chem. / Year: 2011
Title: Structural basis of oligosaccharide receptor recognition by human papillomavirus.
Authors: Dasgupta, J. / Bienkowska-Haba, M. / Ortega, M.E. / Patel, H.D. / Bodevin, S. / Spillmann, D. / Bishop, B. / Sapp, M. / Chen, X.S.
History
DepositionJun 5, 2017Deposition site: RCSB / Processing site: RCSB
SupersessionDec 12, 2018ID: 3OFL
Revision 1.0Dec 12, 2018Provider: repository / Type: Initial release
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_unobs_or_zero_occ_atoms / pdbx_validate_close_contact / pdbx_validate_symm_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.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_unobs_or_zero_occ_atoms.auth_asym_id / _pdbx_unobs_or_zero_occ_atoms.auth_seq_id / _pdbx_unobs_or_zero_occ_atoms.label_asym_id / _pdbx_unobs_or_zero_occ_atoms.label_seq_id / _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 / _pdbx_validate_symm_contact.auth_asym_id_2 / _pdbx_validate_symm_contact.auth_seq_id_2 / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_value_order / _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
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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Major capsid protein L1
B: Major capsid protein L1
C: Major capsid protein L1
D: Major capsid protein L1
E: Major capsid protein L1
F: Major capsid protein L1
G: Major capsid protein L1
H: Major capsid protein L1
I: Major capsid protein L1
J: Major capsid protein L1
K: Major capsid protein L1
L: Major capsid protein L1
M: Major capsid protein L1
N: Major capsid protein L1
O: Major capsid protein L1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)734,41945
Polymers712,17015
Non-polymers22,24830
Water00
1
A: Major capsid protein L1
B: Major capsid protein L1
C: Major capsid protein L1
D: Major capsid protein L1
E: Major capsid protein L1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)247,79120
Polymers237,3905
Non-polymers10,40015
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area44290 Å2
ΔGint-143 kcal/mol
Surface area81650 Å2
MethodPISA
2
F: Major capsid protein L1
G: Major capsid protein L1
H: Major capsid protein L1
I: Major capsid protein L1
J: Major capsid protein L1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)245,25313
Polymers237,3905
Non-polymers7,8628
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area43200 Å2
ΔGint-159 kcal/mol
Surface area79600 Å2
MethodPISA
3
K: Major capsid protein L1
L: Major capsid protein L1
M: Major capsid protein L1
N: Major capsid protein L1
O: Major capsid protein L1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)241,37512
Polymers237,3905
Non-polymers3,9857
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area39570 Å2
ΔGint-162 kcal/mol
Surface area78340 Å2
MethodPISA
Unit cell
Length a, b, c (Å)80.993, 106.490, 237.661
Angle α, β, γ (deg.)88.46, 85.75, 69.02
Int Tables number1
Space group name H-MP1

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Components

#1: Protein
Major capsid protein L1


Mass: 47478.031 Da / Num. of mol.: 15 / Mutation: N98D,C226S,H444Q
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human papillomavirus type 18 / Gene: L1 / Production host: Escherichia coli (E. coli) / References: UniProt: Q5G244, UniProt: P06794*PLUS
#2: Polysaccharide
2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose


Type: oligosaccharide / Mass: 500.408 Da / Num. of mol.: 19
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
WURCS=2.0/2,2,1/[ad122h-1a_1-5_6*OSO/3=O/3=O][a2121A-1a_1-5_2*OSO/3=O/3=O]/1-2/a4-b1WURCSPDB2Glycan 1.1.0
[][a-D-2-deoxy-Glcp6SO3]{[(4+1)][a-L-4-deoxy-IdopA2SO3]{}}LINUCSPDB-CARE
#3: Polysaccharide
2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-2-O-sulfo- ...2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose


Type: oligosaccharide / Mass: 982.800 Da / Num. of mol.: 9
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
WURCS=2.0/2,4,3/[ad122h-1a_1-5_6*OSO/3=O/3=O][a2121A-1a_1-5_2*OSO/3=O/3=O]/1-2-1-2/a4-b1_b4-c1_c4-d1WURCSPDB2Glycan 1.1.0
[][a-D-2-deoxy-Glcp6SO3]{[(4+1)][a-L-IdopA2SO3]{[(4+1)][a-D-2-deoxy-Glcp6SO3]{[(4+1)][a-L-4-deoxy-IdopA2SO3]{}}}}LINUCSPDB-CARE
#4: Polysaccharide 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-2-O-sulfo- ...2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose


Type: oligosaccharide / Mass: 1465.193 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
WURCS=2.0/2,6,5/[ad122h-1a_1-5_6*OSO/3=O/3=O][a2121A-1a_1-5_2*OSO/3=O/3=O]/1-2-1-2-1-2/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1WURCSPDB2Glycan 1.1.0
[][a-D-2-deoxy-Glcp6SO3]{[(4+1)][a-L-IdopA2SO3]{[(4+1)][a-D-2-deoxy-Glcp6SO3]{[(4+1)][a-L-IdopA2SO3]{[(4+1)][a-D-2-deoxy-Glcp6SO3]{[(4+1)][a-L-4-deoxy-IdopA2SO3]{}}}}}}LINUCSPDB-CARE
#5: Polysaccharide 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-2-O-sulfo- ...2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose


Type: oligosaccharide / Mass: 2429.978 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
WURCS=2.0/2,10,9/[ad122h-1a_1-5_6*OSO/3=O/3=O][a2121A-1a_1-5_2*OSO/3=O/3=O]/1-2-1-2-1-2-1-2-1-2/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1_g4-h1_h4-i1_i4-j1WURCSPDB2Glycan 1.1.0
[][a-D-2-deoxy-Glcp6SO3]{[(4+1)][a-L-IdopA2SO3]{[(4+1)][a-D-2-deoxy-Glcp6SO3]{[(4+1)][a-L-IdopA2SO3]{[(4+1)][a-D-2-deoxy-Glcp6SO3]{[(4+1)][a-L-IdopA2SO3]{[(4+1)][a-D-2-deoxy-Glcp6SO3]{[(4+1)][a-L-IdopA2SO3]{[(4+1)][a-D-2-deoxy-Glcp6SO3]{[(4+1)][a-L-4-deoxy-IdopA2SO3]{}}}}}}}}}}LINUCSPDB-CARE

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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: 2.7 Å3/Da / Density % sol: 54.41 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 4.6 / Details: 20% PEG3350, 0.2 M potassium acetate, pH 4.6

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 8.2.2 / Wavelength: 0.98 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 2, 2007
RadiationMonochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.98 Å / Relative weight: 1
ReflectionResolution: 3.374→42.794 Å / Num. obs: 92923 / % possible obs: 90 % / Redundancy: 2.9 % / Rmerge(I) obs: 0.083 / Net I/σ(I): 13.27
Reflection shellResolution: 3.374→3.829 Å / Rmerge(I) obs: 0.274

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Processing

Software
NameVersionClassification
PHENIX1.8.4_1496refinement
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 2R5I

2r5i


Resolution: 3.374→42.794 Å / SU ML: 0.41 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 24.17
RfactorNum. reflection% reflection
Rfree0.2339 4607 4.96 %
Rwork0.1709 --
obs0.174 92872 89.31 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 3.374→42.794 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms49725 0 1350 0 51075
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00452830
X-RAY DIFFRACTIONf_angle_d0.91172044
X-RAY DIFFRACTIONf_dihedral_angle_d15.35418982
X-RAY DIFFRACTIONf_chiral_restr0.0387897
X-RAY DIFFRACTIONf_plane_restr0.0049151
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.3739-3.41220.4202400.2491805X-RAY DIFFRACTION55
3.4122-3.45230.31721060.21882440X-RAY DIFFRACTION73
3.4523-3.49440.35731360.22762525X-RAY DIFFRACTION76
3.4944-3.53860.33691440.23922613X-RAY DIFFRACTION79
3.5386-3.58520.31911340.26532620X-RAY DIFFRACTION81
3.5852-3.63430.33941360.24742696X-RAY DIFFRACTION82
3.6343-3.68620.41421590.28972765X-RAY DIFFRACTION83
3.6862-3.74110.32141380.23312737X-RAY DIFFRACTION84
3.7411-3.79960.33631470.21792804X-RAY DIFFRACTION85
3.7996-3.86180.22851520.18572904X-RAY DIFFRACTION87
3.8618-3.92840.26541700.19152816X-RAY DIFFRACTION88
3.9284-3.99980.2731430.21662911X-RAY DIFFRACTION87
3.9998-4.07660.24211710.1772980X-RAY DIFFRACTION90
4.0766-4.15980.24441600.16382881X-RAY DIFFRACTION89
4.1598-4.25010.1911500.14783054X-RAY DIFFRACTION91
4.2501-4.34890.19481460.14632914X-RAY DIFFRACTION90
4.3489-4.45760.20991870.14733063X-RAY DIFFRACTION92
4.4576-4.5780.21971620.14082985X-RAY DIFFRACTION92
4.578-4.71250.17761730.13273087X-RAY DIFFRACTION93
4.7125-4.86440.19011720.11993102X-RAY DIFFRACTION94
4.8644-5.0380.18731860.12983177X-RAY DIFFRACTION97
5.038-5.23940.18161620.13493182X-RAY DIFFRACTION98
5.2394-5.47740.20051660.1383277X-RAY DIFFRACTION99
5.4774-5.76550.2091570.15153309X-RAY DIFFRACTION99
5.7655-6.12580.21961700.16033227X-RAY DIFFRACTION99
6.1258-6.59720.21511690.16293281X-RAY DIFFRACTION99
6.5972-7.25820.2371770.15933260X-RAY DIFFRACTION99
7.2582-8.30180.19921610.15943312X-RAY DIFFRACTION100
8.3018-10.43430.16831750.13093264X-RAY DIFFRACTION100
10.4343-42.79750.23811580.19523274X-RAY DIFFRACTION99
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)
13.6522.1334-0.47792.9844-0.35012.49720.2011-0.01820.20990.0362-0.04410.2607-0.3224-0.1754-0.15530.45110.1987-0.06170.34450.08480.3971-9.932325.73-9.1665
21.55090.71330.57893.87851.20181.4612-0.11020.38160.0549-0.7230.07250.2275-0.2596-0.12780.00690.50940.0729-0.02760.55640.06020.453-13.54411.2724-23.6688
33.32422.943-0.15933.6072-0.68021.58640.1401-0.0140.4788-0.1059-0.00480.2005-0.4326-0.0383-0.11020.64430.1460.08470.3684-0.01710.4814-5.93131.5156-5.6818
42.57961.50521.06373.45660.66272.6506-0.0204-0.1890.12350.0838-0.13110.3696-0.2649-0.41780.15120.38580.14760.11910.3294-0.07950.4274-11.405316.377421.6233
51.88381.01030.9381.51530.6311.7268-0.0603-0.05970.3630.0057-0.08920.2766-0.4033-0.21270.15110.45010.12970.06140.386-0.05680.4292-11.393816.055818.383
63.87840.55541.5241.64110.57642.07550.0554-0.21730.04370.0776-0.06890.119-0.0927-0.3161-0.01180.3469-0.00030.03980.26120.09030.27123.4529-15.094725.5488
72.6874-0.34220.77080.7851-0.2841.6717-0.1159-0.16070.07840.17020.03680.0160.1227-0.23630.08590.4307-0.01260.03980.25710.03820.32791.7637-12.416824.3606
85.60290.34280.47561.6497-0.40772.2308-0.01490.1436-0.3264-0.1925-0.0140.18630.1963-0.08850.0190.39540.0654-0.04270.1498-0.0570.315814.8617-23.7419-8.0761
93.47830.1816-0.4530.4508-0.24861.3143-0.0033-0.0361-0.5219-0.1409-0.01990.07990.3195-0.0190.02960.48640.0146-0.00670.2491-0.05850.444912.0503-25.0187-2.4641
104.56320.9515-0.56522.141-0.2411.4733-0.09130.28990.0164-0.25840.06240.19730.125-0.26540.03920.42190.0583-0.04220.4548-0.06530.16635.6884-0.88-29.1984
111.2951-0.20920.00881.3433-0.53792.3758-0.07360.1591-0.1897-0.13690.01760.06360.2971-0.27890.03340.35440.0358-0.03460.4338-0.05280.38620.1862-14.7939-21.3421
125.45730.6268-1.3320.91310.07470.75620.15610.64980.3986-0.1802-0.1456-0.0207-0.1423-0.1989-0.03330.51320.0825-0.03590.36980.10490.2910.46078.225-31.3321
133.76551.61552.04333.20691.79323.5161-0.0023-0.42310.03530.0896-0.15260.2428-0.0549-0.29830.13010.44410.00510.16440.40280.01040.326238.639350.9177100.3309
142.16010.54491.10920.62030.53172.01-0.0915-0.24390.18450.0883-0.05820.1477-0.3192-0.04570.16840.504-0.03410.09950.4693-0.02260.403235.920854.815196.0526
152.9693-1.23680.96550.59070.03531.9906-0.16240.3886-0.06460.15970.4631-0.20550.06660.7449-0.36110.4564-0.0363-0.03050.72490.03750.376363.08520.807795.0925
165.6314-0.54892.91563.38450.09964.49090.023-0.2302-0.8595-0.18790.1637-0.4230.7530.7584-0.24460.37710.06930.11390.65770.13790.523559.672614.18394.3415
170.51440.96-0.58913.17140.79833.1846-0.1657-0.1893-0.20240.44860.4214-0.39650.0231.0482-0.32250.49920.2101-0.04840.61810.01270.307962.090222.553593.9697
183.487-0.09611.81761.83610.5451.8998-0.298-0.69380.19470.13330.1260.556-0.4071-0.52210.09380.6211-0.06360.14510.66060.04950.541633.048127.476691.4407
191.6056-0.6904-0.10381.0094-0.00491.5632-0.041-0.3288-0.04360.04590.06730.12820.1609-0.1542-0.01280.4397-0.08510.01880.3470.05980.476544.398926.321490.3037
202.1284-0.6541.31231.63181.27123.79560.0546-0.88110.05070.6510.1808-0.13380.79270.914-0.1240.76130.0687-0.03770.88180.00960.630170.044620.9423102.5517
214.96490.44550.82041.0351-0.28941.84730.04550.1663-0.2427-0.076-0.04060.09990.16580.01190.03550.42520.04110.04550.0983-0.0470.375763.426823.609958.6886
223.31220.2084-0.20890.3493-0.01690.79570.079-0.223-0.4593-0.0543-0.08340.02750.21750.05810.03470.49470.0071-0.00270.2518-0.01430.479660.613520.781763.6758
234.97870.9603-0.26472.07040.01971.5779-0.04780.22790.1353-0.2460.007-0.1277-0.0705-0.14830.05130.40830.0283-0.01070.1920.05780.261854.072654.573846.9099
242.56011.4557-0.29211.5519-0.19880.7045-0.12130.2101-0.1759-0.22960.0451-0.34170.0098-0.09970.07070.48350.0624-0.01430.28830.03030.374254.43348.207646.6416
254.76142.65490.03143.7274-0.56542.01310.1252-0.44610.1592-0.0145-0.11390.1596-0.4211-0.15790.02540.53660.08020.06470.23840.01610.31738.659971.436572.4524
262.30611.44950.16442.43950.35860.91870.037-0.00340.3514-0.10570.09430.2116-0.468-0.0072-0.11240.55220.06170.04470.27830.00120.452839.042969.223466.4993
273.64550.92492.11032.45781.11723.46940.0852-0.2255-0.13660.1845-0.06150.2270.2029-0.421-0.05130.39610.02690.19160.4929-0.00010.355985.006157.4617186.6297
282.4847-0.50651.61861.9905-0.37433.4492-0.2057-0.34910.17110.06740.140.3265-0.4087-0.51670.00250.49520.03690.07370.4559-0.02610.492774.216269.4892176.4538
292.06641.30262.14272.21132.48623.25030.1538-0.2503-0.15870.4501-0.1329-0.01190.4611-0.2121-0.04570.55020.0330.07170.3660.13040.368690.59655.413192.6723
303.8955-0.36761.74511.622-0.41653.14320.03890.1826-0.2556-0.1022-0.05050.01490.2705-0.00960.03390.4107-0.03760.06590.32580.0070.3748100.409233.6877166.8905
313.2304-1.1920.49171.3956-0.34321.1949-0.1133-0.1458-0.3870.05750.0860.22920.178-0.20490.0070.4469-0.05760.02160.4162-0.02550.438595.657336.0124170.8866
324.22310.08020.71251.7252-0.36291.1746-0.01690.3447-0.1168-0.2002-0.01970.05370.0254-0.02610.03850.54820.04210.03410.6345-0.13390.3031109.763549.0538137.701
332.55760.272-0.15431.0994-0.02190.8582-0.04130.2128-0.3453-0.2347-0.02440.07650.0353-0.01320.07150.4520.002-0.01430.6772-0.10660.3587106.981444.4225141.2313
344.47681.3650.05742.62590.52761.3860.07360.15350.3223-0.03130.12280.153-0.1533-0.1129-0.16030.45290.06690.03430.60760.07880.2355100.149481.9313139.449
351.39320.77850.07511.58470.06141.1498-0.02490.4101-0.0226-0.29140.139-0.02960.0042-0.0746-0.11060.470.0632-0.01720.7383-0.00610.3956100.5976.211136.6422
365.05032.46661.58333.49111.05372.37780.01070.10490.2468-0.04150.04530.3513-0.2082-0.0791-0.04340.40360.14940.0820.32570.08370.306284.906387.1417169.5519
371.51760.72590.53781.89271.59022.5736-0.18750.3150.2765-0.52140.0240.3021-0.513-0.34720.17120.55360.0671-0.01180.71250.10330.484482.029584.4885150.799
383.74991.88181.1722.90370.4961.29020.0790.0680.2070.1638-0.0090.2472-0.3194-0.1263-0.07250.58250.10690.15090.5031-0.05040.289388.645290.5646176.3159
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 20 through 160 )
2X-RAY DIFFRACTION2chain 'A' and (resid 161 through 298 )
3X-RAY DIFFRACTION3chain 'A' and (resid 299 through 474 )
4X-RAY DIFFRACTION4chain 'B' and (resid 20 through 181 )
5X-RAY DIFFRACTION5chain 'B' and (resid 182 through 474 )
6X-RAY DIFFRACTION6chain 'C' and (resid 20 through 181 )
7X-RAY DIFFRACTION7chain 'C' and (resid 182 through 474 )
8X-RAY DIFFRACTION8chain 'D' and (resid 20 through 160 )
9X-RAY DIFFRACTION9chain 'D' and (resid 161 through 474 )
10X-RAY DIFFRACTION10chain 'E' and (resid 20 through 181 )
11X-RAY DIFFRACTION11chain 'E' and (resid 182 through 309 )
12X-RAY DIFFRACTION12chain 'E' and (resid 310 through 474 )
13X-RAY DIFFRACTION13chain 'F' and (resid 20 through 160 )
14X-RAY DIFFRACTION14chain 'F' and (resid 161 through 474 )
15X-RAY DIFFRACTION15chain 'G' and (resid 20 through 56 )
16X-RAY DIFFRACTION16chain 'G' and (resid 57 through 86 )
17X-RAY DIFFRACTION17chain 'G' and (resid 87 through 125 )
18X-RAY DIFFRACTION18chain 'G' and (resid 126 through 181 )
19X-RAY DIFFRACTION19chain 'G' and (resid 182 through 383 )
20X-RAY DIFFRACTION20chain 'G' and (resid 384 through 474 )
21X-RAY DIFFRACTION21chain 'H' and (resid 20 through 160 )
22X-RAY DIFFRACTION22chain 'H' and (resid 161 through 474 )
23X-RAY DIFFRACTION23chain 'I' and (resid 20 through 160 )
24X-RAY DIFFRACTION24chain 'I' and (resid 161 through 474 )
25X-RAY DIFFRACTION25chain 'J' and (resid 20 through 160 )
26X-RAY DIFFRACTION26chain 'J' and (resid 161 through 474 )
27X-RAY DIFFRACTION27chain 'K' and (resid 20 through 160 )
28X-RAY DIFFRACTION28chain 'K' and (resid 161 through 309 )
29X-RAY DIFFRACTION29chain 'K' and (resid 310 through 474 )
30X-RAY DIFFRACTION30chain 'L' and (resid 20 through 160 )
31X-RAY DIFFRACTION31chain 'L' and (resid 161 through 474 )
32X-RAY DIFFRACTION32chain 'M' and (resid 20 through 160 )
33X-RAY DIFFRACTION33chain 'M' and (resid 161 through 474 )
34X-RAY DIFFRACTION34chain 'N' and (resid 20 through 160 )
35X-RAY DIFFRACTION35chain 'N' and (resid 161 through 474 )
36X-RAY DIFFRACTION36chain 'O' and (resid 20 through 160 )
37X-RAY DIFFRACTION37chain 'O' and (resid 161 through 309 )
38X-RAY DIFFRACTION38chain 'O' and (resid 310 through 474 )

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