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- PDB-3sln: Structural characterization of a GII.4 2004 norovirus variant (TC... -

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Basic information

Entry
Database: PDB / ID: 3sln
TitleStructural characterization of a GII.4 2004 norovirus variant (TCH05) bound to H pentasaccharide
ComponentsCapsid
KeywordsVIRAL PROTEIN / HBGA
Function / homology
Function and homology information


Positive stranded ssRNA viruses / Nucleoplasmin-like/VP (viral coat and capsid proteins) / Positive stranded ssRNA viruses / Calicivirus coat protein C-terminal / Calicivirus coat protein C-terminal / Calicivirus coat protein / Calicivirus coat protein / Elongation Factor Tu (Ef-tu); domain 3 / Picornavirus/Calicivirus coat protein / Viral coat protein subunit ...Positive stranded ssRNA viruses / Nucleoplasmin-like/VP (viral coat and capsid proteins) / Positive stranded ssRNA viruses / Calicivirus coat protein C-terminal / Calicivirus coat protein C-terminal / Calicivirus coat protein / Calicivirus coat protein / Elongation Factor Tu (Ef-tu); domain 3 / Picornavirus/Calicivirus coat protein / Viral coat protein subunit / Beta Barrel / Mainly Beta
Similarity search - Domain/homology
Biological speciesNorovirus Hu/GII.4/2004/NL
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.841 Å
AuthorsShanker, S. / Choi, J.-M. / Sankaran, B. / Atmar, R.L. / Estes, M.K. / Prasad, B.V.V.
CitationJournal: J.Virol. / Year: 2011
Title: Structural Analysis of Histo-Blood Group Antigen Binding Specificity in a Norovirus GII.4 Epidemic Variant: Implications for Epochal Evolution.
Authors: Shanker, S. / Choi, J.M. / Sankaran, B. / Atmar, R.L. / Estes, M.K. / Prasad, B.V.
History
DepositionJun 24, 2011Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 13, 2011Provider: repository / Type: Initial release
Revision 1.1Aug 24, 2011Group: Database references
Revision 1.2Jan 24, 2018Group: Structure summary / Category: audit_author / Item: _audit_author.name
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_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.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_validate_symm_contact.auth_asym_id_1 / _pdbx_validate_symm_contact.auth_asym_id_2 / _pdbx_validate_symm_contact.auth_comp_id_1 / _pdbx_validate_symm_contact.auth_comp_id_2 / _pdbx_validate_symm_contact.auth_seq_id_1 / _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 2.1Sep 13, 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 / struct_ncs_dom_lim
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

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


Theoretical massNumber of molelcules
Total (without water)350,14118
Polymers343,31110
Non-polymers6,8308
Water00
1
A: Capsid
hetero molecules

D: Capsid
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,2245
Polymers68,6622
Non-polymers2,5613
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation3_554-x,y,-z-1/21
Buried area1520 Å2
ΔGint-11 kcal/mol
Surface area25830 Å2
MethodPISA
2
B: Capsid
J: Capsid
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,5163
Polymers68,6622
Non-polymers8541
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3060 Å2
ΔGint20 kcal/mol
Surface area26970 Å2
MethodPISA
3
C: Capsid
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,1852
Polymers34,3311
Non-polymers8541
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
4
E: Capsid
hetero molecules

H: Capsid


Theoretical massNumber of molelcules
Total (without water)69,5163
Polymers68,6622
Non-polymers8541
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation6_455-x-1/2,-y+1/2,z+1/21
Buried area1280 Å2
ΔGint-10 kcal/mol
Surface area25620 Å2
MethodPISA
5
F: Capsid

G: Capsid
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,3704
Polymers68,6622
Non-polymers1,7082
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation4_554x,-y,-z-11
Buried area3260 Å2
ΔGint21 kcal/mol
Surface area26940 Å2
MethodPISA
6
I: Capsid

I: Capsid


Theoretical massNumber of molelcules
Total (without water)68,6622
Polymers68,6622
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation3_454-x-1,y,-z-1/21
Buried area1100 Å2
ΔGint-9 kcal/mol
Surface area25410 Å2
MethodPISA
Unit cell
Length a, b, c (Å)242.220, 339.028, 124.332
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number20
Space group name H-MC2221
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31C
12D
22E
13F
23G
33J
14H
24I

NCS domain segments:

Refine code: 4

Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111THRTHRGLYGLYAA224 - 2704 - 50
211THRTHRGLYGLYBB224 - 2704 - 50
311THRTHRGLYGLYCC224 - 2704 - 50
121LEULEUALAALAAA272 - 30452 - 84
221LEULEUALAALABB272 - 30452 - 84
321LEULEUALAALACC272 - 30452 - 84
131GLNGLNMETMETAA306 - 53086 - 310
231GLNGLNMETMETBB306 - 53086 - 310
331GLNGLNMETMETCC306 - 53086 - 310
112LYSLYSMETMETDD225 - 5305 - 310
212LYSLYSMETMETEE225 - 5305 - 310
113LYSLYSARGARGFF225 - 4115 - 191
213LYSLYSARGARGGG225 - 4115 - 191
313LYSLYSARGARGJJ225 - 4115 - 191
123SERSERGLYGLYFF413 - 531193 - 311
223SERSERGLYGLYGG413 - 531193 - 311
323SERSERGLYGLYJJ413 - 531193 - 311
114SERSERPROPROHH222 - 2302 - 10
214SERSERPROPROII222 - 2302 - 10
124LEULEUPROPROHH232 - 24312 - 23
224LEULEUPROPROII232 - 24312 - 23
134THRTHRGLYGLYHH300 - 33280 - 112
234THRTHRGLYGLYII300 - 33280 - 112
144LEULEUASPASPHH334 - 341114 - 121
244LEULEUASPASPII334 - 341114 - 121
154ALAALATHRTHRHH349 - 369129 - 149
254ALAALATHRTHRII349 - 369129 - 149
164ALAALAALAALAHH419 - 421199 - 201
264ALAALAALAALAII419 - 421199 - 201
174LEULEUPROPROHH431 - 439211 - 219
274LEULEUPROPROII431 - 439211 - 219
184LEULEUTYRTYRHH449 - 496229 - 276
284LEULEUTYRTYRII449 - 496229 - 276
194ALAALAHISHISHH500 - 505280 - 285
294ALAALAHISHISII500 - 505280 - 285

NCS ensembles :
ID
1
2
3
4

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Components

#1: Protein
Capsid


Mass: 34331.117 Da / Num. of mol.: 10 / Fragment: Protruding Domain (UNP Residues 221-531)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Norovirus Hu/GII.4/2004/NL / Production host: Escherichia coli (E. coli) / References: UniProt: Q5EGK8
#2: Polysaccharide
alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose


Type: oligosaccharide / Mass: 853.771 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
LFucpa1-2DGalpb1-3DGlcpNAcb1-3DGalpb1-4DGlcpb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/4,5,4/[a2122h-1b_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-3-2-4/a4-b1_b3-c1_c3-d1_d2-e1WURCSPDB2Glycan 1.1.0
[][b-D-Glcp]{[(4+1)][b-D-Galp]{[(3+1)][b-D-GlcpNAc]{[(3+1)][b-D-Galp]{[(2+1)][a-L-Fucp]{}}}}}LINUCSPDB-CARE
Sequence detailsTHESE MUTATIONS ARE STRAIN SPECIFIC AS UNP DOES NOT HAVE THE STRAIN SPECIFIC SEQUENCE

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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: 3.72 Å3/Da / Density % sol: 66.91 %
Crystal growTemperature: 295.15 K / Method: vapor diffusion, hanging drop / pH: 8.5
Details: 0.8M Potassium sodium tartarate, 100mM TRIS, 0.5% w/v PEG monomethyl ether 5000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295.15K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9793 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Feb 15, 2010
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9793 Å / Relative weight: 1
ReflectionResolution: 2.841→40 Å / Num. all: 120049 / Num. obs: 119306 / % possible obs: 99.4 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 1 / Redundancy: 6.7 % / Rmerge(I) obs: 0.122 / Rsym value: 0.098 / Net I/σ(I): 15.94
Reflection shellResolution: 2.841→2.9 Å / % possible all: 99.2

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Processing

Software
NameVersionClassification
HKL-3000data collection
PHASERphasing
REFMAC5.5.0102refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3SLD
Resolution: 2.841→39.85 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.916 / SU B: 27.065 / SU ML: 0.233 / Cross valid method: THROUGHOUT / ESU R: 0.645 / ESU R Free: 0.309 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.23116 6014 5 %RANDOM
Rwork0.18675 ---
obs0.18899 113222 99.13 %-
all-113222 --
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 57.14 Å2
Baniso -1Baniso -2Baniso -3
1--3.46 Å20 Å20 Å2
2---3.11 Å20 Å2
3---6.58 Å2
Refinement stepCycle: LAST / Resolution: 2.841→39.85 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms23602 0 464 0 24066
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.020.02224782
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.9051.97633970
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.33953028
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.0524.3071133
X-RAY DIFFRACTIONr_dihedral_angle_3_deg17.364153527
X-RAY DIFFRACTIONr_dihedral_angle_4_deg19.89815121
X-RAY DIFFRACTIONr_chiral_restr0.1210.23889
X-RAY DIFFRACTIONr_gen_planes_refined0.0090.02219141
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_it0.8351.515218
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it1.613224844
X-RAY DIFFRACTIONr_scbond_it2.24439564
X-RAY DIFFRACTIONr_scangle_it3.8494.59126
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-IDDom-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
11A2351MEDIUM POSITIONAL0.240.5
12B2351MEDIUM POSITIONAL0.280.5
13C2351MEDIUM POSITIONAL0.350.5
11A2351MEDIUM THERMAL1.272
12B2351MEDIUM THERMAL1.392
13C2351MEDIUM THERMAL1.352
21D2376MEDIUM POSITIONAL0.230.5
21D2376MEDIUM THERMAL1.182
31F2368MEDIUM POSITIONAL0.240.5
32G2368MEDIUM POSITIONAL0.260.5
33J2368MEDIUM POSITIONAL0.250.5
31F2368MEDIUM THERMAL0.852
32G2368MEDIUM THERMAL1.082
33J2368MEDIUM THERMAL1.082
41H1164MEDIUM POSITIONAL0.260.5
41H1164MEDIUM THERMAL2.292
LS refinement shellResolution: 2.841→2.914 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.345 426 -
Rwork0.294 7926 -
obs--95.35 %
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.24480.2557-0.10760.2885-0.15130.2768-0.00090.0528-0.0014-0.00040.01980.0429-0.03120.0402-0.01890.15460.0221-0.00760.22210.01560.1669-23.622465.5875-17.5103
22.38840.296-3.22910.43080.33015.9233-0.05950.0165-0.2148-0.08750.0129-0.0317-0.14010.06260.04660.10620.00850.06460.10580.00170.321-40.457848.391-7.0806
32.19140.1425-1.19280.3357-0.11150.9710.0105-0.0939-0.16680.0014-0.13340.108-0.04870.07290.12290.15660.00370.04120.13310.0240.1701-37.065553.4324-4.34
44.0181.5427-0.95260.6463-0.50951.41730.0293-0.44840.0067-0.0034-0.20990.023-0.28940.17370.18050.20980.02920.02060.1193-0.01530.2509-45.096953.57210.6951
50.5333-0.4247-0.03861.86870.65480.51510.0749-0.1001-0.13280.092-0.0157-0.0898-0.04860.1222-0.05920.20390.0211-0.00260.22110.04130.1266-22.816655.8822-0.3083
60.45750.2007-0.21010.5282-0.00670.1224-0.0034-0.03460.0105-0.0370.005-0.0432-0.01820.0445-0.00160.14550.01990.00970.2128-0.01730.1494-19.616964.5282-13.3315
70.02220.1323-0.05021.35550.24510.67710.0250.03250.01540.28190.1205-0.0288-0.015-0.0818-0.14550.18360.0439-0.02550.23-0.05210.2182-18.197166.687-31.9944
87.77033.1767-8.11943.7467-3.727913.19130.55690.21590.86380.9080.3742-0.4416-0.1606-0.1941-0.93110.31630.0994-0.14170.1333-0.00850.4621-15.004485.3931-23.0195
91.2593-0.21120.731.406-0.43060.50420.0408-0.0020.0117-0.0340.00290.03880.00930.0031-0.04370.17870.00860.01350.1767-0.00860.1666-13.021874.0606-18.6046
100.6196-0.2358-0.47890.8641-1.02942.38360.0225-0.0140.0817-0.01-0.0573-0.0592-0.16370.20330.03480.228-0.0597-0.05430.2586-0.03290.1361-7.429671.2394-27.8318
110.4799-0.1665-0.65850.33770.18190.97510.0194-0.03-0.0027-0.035-0.02590.09680.09380.04080.00650.20440.00030.00940.12-0.07680.2668-79.993227.1055-6.1586
120.3950.0484-0.09052.9585-2.14671.73750.0842-0.0547-0.11490.04730.02080.04970.06860.1032-0.1050.17550.04740.03060.1045-0.0620.2295-62.769245.8332-10.7308
130.6768-0.1287-0.02241.5326-0.47170.1516-0.0494-0.0395-0.0938-0.03050.09210.19620.0214-0.0255-0.04270.18570.05680.03910.1159-0.06980.227-69.964138.6147-12.9091
140.5559-0.88670.25932.38030.52551.17640.0287-0.00310.0476-0.2196-0.0253-0.1804-0.0640.0152-0.00340.1236-0.01690.11540.1058-0.01610.2856-66.384647.0306-15.2913
153.50930.17040.64143.77331.67020.8429-0.01370.05250.0631-0.218-0.0303-0.0215-0.0677-0.02780.0440.1447-0.01080.06050.1008-0.03560.2381-67.968652.6853-16.6229
161.3368-0.62140.95071.2834-0.51310.98190.02770.13360.0053-0.2203-0.07570.06120.18130.11420.0480.21420.04120.06790.1231-0.09970.1981-70.636431.2157-22.3869
170.1309-0.1511-0.08641.1017-0.15410.1269-0.0119-0.0489-0.0546-0.15110.00920.15650.05640.04990.00270.19360.0202-0.01980.1463-0.09210.2388-79.132424.2578-10.8535
184.06381.50370.109617.46711.30611.7939-0.0644-0.1463-0.14460.20250.1693-0.1317-0.00840.4385-0.10490.05890.0410.02480.1545-0.01950.2241-79.568417.95677.7816
190.041-0.266-0.14172.73470.56621.0910.0014-0.0104-0.0734-0.150.0310.55380.2087-0.0268-0.03240.15-0.0527-0.05360.1152-0.03970.3778-90.817616.1736-4.8754
204.81381.7784-2.31143.5216-0.31.2504-0.0866-0.212-0.44710.1779-0.21990.45760.21080.04330.30650.4834-0.0983-0.10040.0853-0.01910.2556-85.40245.9192-3.6884
211.82110.9483-1.32696.8442-3.99082.68730.06260.21830.0156-0.05-0.07770.0141-0.0054-0.08290.01510.19060.0006-0.07840.2414-0.04780.1832-37.980673.26-35.2771
220.39020.1744-0.1460.21640.35791.43290.02230.02020.20430.0347-0.02070.14660.0203-0.0283-0.00170.12860.02320.01310.1869-0.03560.2922-45.944274.6482-18.5927
230.4048-0.54590.37481.5988-1.05680.7637-0.0337-0.08540.35330.2233-0.141-0.1926-0.25370.02560.17470.22780.047-0.01890.173-0.18560.413-37.151184.14920.8464
241.0203-1.15070.96061.5285-0.68291.7363-0.0512-0.00740.02940.1437-0.01920.0578-0.0281-0.03220.07040.19170.01060.10110.163-0.08410.1689-40.555878.25860.4408
255.06-3.1914-0.22022.02680.14450.0126-0.0206-0.1168-0.02590.01520.02230.0416-0.0026-0.0136-0.00170.2518-0.01230.02920.1436-0.07240.0986-35.846675.88968.8039
260.3054-0.0415-0.31681.0377-0.56470.80970.0567-0.00940.14910.09480.02210.1001-0.0138-0.0741-0.07880.21410.01540.09570.1794-0.10060.2812-53.765173.708-4.714
270.5189-1.296-0.73534.56312.82891.7872-0.06080.14280.0752-0.2914-0.46560.6989-0.2631-0.28320.52640.35430.0432-0.11110.1938-0.00320.7409-52.818288.109-15.2103
281.04660.3686-0.12410.3203-0.30520.549-0.00470.00570.12610.0234-0.02420.1454-0.06050.05350.02890.15250.02860.00910.1518-0.00110.2624-49.191470.7307-19.7273
296.76760.63796.77882.65312.29458.13910.2713-0.30710.4434-0.2863-0.1365-0.2937-0.0494-0.1807-0.13470.168-0.1250.14930.2764-0.12470.6293-38.499781.3736-35.1564
300.8834-0.13180.16940.0891-0.19670.90930.00160.06390.1137-0.04740.02610.0870.1011-0.1703-0.02770.1027-0.0181-0.04980.20560.01710.2755-50.496968.3242-34.5978
311.33280.5196-0.50770.95110.45421.91510.0209-0.2126-0.016-0.0842-0.03670.1413-0.01150.07820.01580.1233-0.0064-0.05370.2338-0.06330.1536-13.887243.8067-52.8375
321.7801-0.56720.30020.6536-0.31390.6463-0.1380.06850.0763-0.06780.02510.0247-0.04780.08890.11290.1964-0.0151-0.01460.1916-0.05320.1192-4.522750.218-55.5453
331.91352.4905-4.19283.2774-5.519.31950.05410.0898-0.05560.1277-0.00260.0056-0.3135-0.0796-0.05150.2372-0.03150.14230.3126-0.18980.2074-7.200441.9935-70.2043
341.08521.67661.6992.60252.61632.6668-0.33040.16280.0983-0.50750.17510.1482-0.48030.28970.15530.2061-0.06270.0530.451-0.03320.0723-1.941544.0851-80.8557
350.89661.27930.4182.04541.16481.7405-0.07610.1858-0.0809-0.06210.2659-0.1470.02680.234-0.18980.1244-0.03610.02160.3286-0.14230.0864-0.799340.5736-75.1292
365.17142.09672.74152.95063.89725.1488-0.53320.5639-0.12850.17490.29850.18340.2330.41380.23470.2022-0.07480.06140.3591-0.11910.0737-1.690133.3924-82.1557
370.22760.18940.25630.16870.24190.4399-0.01150.0675-0.05660.01660.0418-0.02620.00630.0607-0.03030.15360.0051-0.01540.1964-0.06840.1821-0.19645.9947-57.3071
381.00192.2240.24366.4329-0.15160.42-0.0168-0.09220.0812-0.0424-0.03520.01150.0652-0.14180.0520.152-0.0251-0.00670.2362-0.01570.1533-16.253349.687-39.1513
392.0054-0.44541.58612.1235-0.63841.38790.045-0.08320.08230.0519-0.1453-0.02350.0652-0.01680.10030.1535-0.00460.01940.169-0.08050.0884-8.379747.5944-41.7305
403.3121-0.54052.9432.88380.12233.283-0.1601-0.1812-0.04360.2569-0.00790.3863-0.14860.09050.1680.054-0.00530.01470.2867-0.0210.1211-10.733357.9422-38.4597
416.0491.2854-2.12170.6372-0.85721.25410.0043-0.2604-0.1631-0.0667-0.0314-0.02360.17610.12740.02710.22680.0620.02310.163-0.05130.2535-86.022834.942314.9019
420.2908-0.18950.25650.7412-0.26910.24370.0919-0.04520.11330.0301-0.15720.06410.0694-0.00440.06520.1210.01440.02380.1641-0.08650.2953-88.427447.77542.5255
432.286-0.2949-2.15620.3614-0.50964.31480.02090.02680.0618-0.09540.0610.14410.0811-0.3263-0.08190.1350.0221-0.16880.0986-0.09960.4072-98.813145.6354-18.2776
441.3569-0.7505-1.33930.47451.01922.76880.05310.028-0.0253-0.0335-0.03220.03770.0605-0.0332-0.02090.18960.0772-0.07720.1183-0.0240.2501-92.767748.6918-17.1461
453.0362-1.8272-0.30314.7102-0.42033.40260.17140.10510.0272-0.5311-0.26530.27240.21570.44280.09390.20870.0598-0.09240.1168-0.02190.1538-90.572346.2978-26.2382
461.86270.8222-1.06410.8573-0.28910.68310.07110.1050.36660.01820.08210.3098-0.0236-0.0144-0.15320.11870.05550.00350.1621-0.03560.341-90.305360.2728-7.8445
470.31760.0540.00610.71790.05610.1520.0344-0.03670.1249-0.0010.04790.09640.07-0.0097-0.08230.12870.02330.03580.1556-0.06730.286-87.42251.01214.866
484.71212.4042.60277.76594.07792.6272-0.2436-0.3505-0.0211-0.48570.19090.3871-0.3403-0.05580.05270.12320.0290.14110.18570.01550.3747-94.315137.10416.9936
490.7846-1.01790.25241.806-0.93040.9376-0.0774-0.0561-0.05850.22940.08220.0902-0.04970.0217-0.00490.20840.06370.02360.1579-0.13850.2201-80.886747.953618.1986
503.87850.4146-1.19542.94090.63841.8752-0.3203-0.23230.08890.31880.08850.05420.06090.03360.23180.13410.0803-0.00490.1337-0.08630.1766-82.008346.081520.0268
511.17410.84340.83331.18610.4810.6429-0.0094-0.030.0176-0.08030.00070.08480.0761-0.06850.00870.2091-0.0562-0.06010.1846-0.1120.1893-25.772836.325-65.0487
524.9219-0.2205-0.96660.9813-0.06180.7690.2918-0.6534-0.51350.1127-0.0217-0.06790.35190.0059-0.27010.4798-0.1472-0.21450.14180.12160.4371-10.025917.9685-55.8988
533.75380.48640.64090.4115-0.02331.02730.27890.0631-0.53730.0675-0.0366-0.12020.3509-0.0014-0.24240.23710.0023-0.07250.0489-0.08690.3346-10.72520.7719-61.9345
547.29072.07464.11356.33191.891311.7670.50170.0506-0.53280.03550.0034-0.31310.30790.1599-0.50510.15270.0318-0.05220.0236-0.07080.2966-0.675418.5673-61.3546
550.80670.78151.90530.96482.983210.79760.23430.3679-0.17140.22960.2352-0.16970.4640.2563-0.46950.22850.0517-0.03220.3053-0.19290.2898-12.448122.6787-76.5108
561.93620.83570.45330.39950.24560.17630.08090.137-0.30160.1025-0.0553-0.06940.1359-0.1157-0.02560.3389-0.1882-0.03530.3399-0.14830.2967-29.670122.4693-68.9494
571.67050.483-0.54110.21220.02420.6416-0.10570.1012-0.0011-0.02090.08950.0230.0670.12840.01620.199-0.0384-0.06340.2208-0.11170.2117-23.811335.2008-70.5743
586.8553.5922.94133.50370.77591.62840.3129-1.04570.5680.0987-0.50660.33860.1625-0.48050.19370.0593-0.06740.03940.402-0.17940.3359-37.317143.5705-55.4454
591.5699-0.45830.54921.49110.54611.3989-0.0823-0.02370.1045-0.1546-0.07850.1398-0.118-0.46160.16080.11460.0062-0.11730.2366-0.0890.2523-35.902645.7632-72.5344
607.26380.9283-1.47640.16270.01325.4426-0.15080.05570.2866-0.0677-0.03910.15670.047-0.21350.18980.10930.0039-0.14920.0987-0.12830.3609-37.429647.1113-70.5595
612.1287-0.1832-0.47650.12650.30850.7684-0.03580.2054-0.2272-0.0421-0.01960.0217-0.0492-0.01430.05540.21590.06420.06570.2042-0.15450.1909-50.7615-13.6667-40.2622
620.41840.08990.06535.35620.00190.80430.05080.003-0.13550.35720.2391-0.06430.0510.2108-0.28990.1170.00860.04890.231-0.11180.2168-32.514-1.3712-26.3091
631.1102-0.74360.33173.14421.39721.0948-0.03330.1074-0.0328-0.06330.1653-0.1534-0.08010.1964-0.13210.1429-0.01440.12060.2168-0.09450.1892-35.3982-0.3024-32.2797
646.01790.1975-2.31034.12930.23785.8299-0.0340.120.4581-0.15670.2968-0.2607-0.1084-0.0596-0.26270.09150.02170.05650.1172-0.10090.229-33.26699.091-28.6025
651.0137-1.161.03681.8328-0.08053.49480.0720.2778-0.0046-0.1909-0.25540.073-0.15310.42840.18340.1517-0.0010.13430.2891-0.09620.2528-36.4379-3.725-47.2892
6610.0756-9.14254.94078.3125-4.47892.4297-0.947-0.19692.33570.61570.0149-2.2097-0.3779-0.05410.93210.60280.12940.21740.2836-0.21321.0776-24.6202-15.5939-36.7355
670.5049-0.0587-0.41820.75410.15350.37710.06190.0901-0.1353-0.0732-0.12480.0611-0.0725-0.03760.06290.21790.07860.06170.2442-0.180.2249-47.9608-14.3244-44.4817
684.6231-0.55143.46655.59212.84094.53330.1222-0.1521-0.4160.2938-0.18980.55510.2366-0.28790.06760.2820.01870.1310.1132-0.17490.4856-58.0569-29.0353-35.8393
693.5497-0.2617-0.76712.02650.95840.5804-0.10060.5049-0.419-0.23240.030.1137-0.0922-0.03640.07050.21720.03160.04060.2565-0.24110.2927-59.9747-21.0046-50.7156
701.27870.5464-0.16163.1207-0.12651.8774-0.19410.465-0.3551-0.0217-0.01290.2407-0.0985-0.05960.2070.1385-0.00350.02360.299-0.26750.3012-61.3324-22.9923-49.5517
710.07240.2237-0.00060.7409-0.1251.7317-0.0119-0.0304-0.01470.0005-0.1218-0.15920.1070.22620.13370.11810.0743-0.04180.18340.12020.3359-20.629689.9155-44.3674
722.35110.57540.78981.6575-0.03760.3260.26150.1652-0.311-0.3206-0.2247-0.21420.13470.0676-0.03670.26670.15160.00730.18010.05390.2648-23.344979.2234-63.9965
730.34142.1965-0.836721.88-4.41913.13280.024-0.0459-0.3307-1.5312-1.9298-2.13440.2925-0.2891.90580.37880.18870.33430.4263-0.13871.4456-7.024364.0119-63.3637
7410.05460.29-1.55853.12150.95653.58590.34350.2696-0.5154-0.5636-0.3611-0.2099-0.09060.21430.01760.26960.1620.06490.13530.06920.256-20.813684.0736-68.3307
7514.21357.0027-0.471811.39651.17082.9183-0.20730.2829-0.8664-0.73790.3461-0.27070.23190.1795-0.13880.30690.20660.06610.22980.09680.3254-15.338476.1551-65.6603
760.62770.84251.16573.4461.91532.2218-0.06550.06560.1554-0.3685-0.18470.0012-0.15870.0970.25020.14880.08280.02380.16530.10970.2841-26.912696.2361-58.5166
770.9319-0.11680.53242.09390.3971.1575-0.0770.12560.1064-0.1332-0.0717-0.30020.06810.22730.14870.06050.0481-0.00860.19510.10810.3496-17.815294.4196-44.1677
780.36530.45721.447216.43393.86.01690.0105-0.1335-0.0469-0.91320.2161-0.4206-0.0361-0.3906-0.22660.09040.0127-0.0570.3120.1170.3681-30.698889.4936-32.1578
790.5691-0.572-0.27841.26-0.6721.7906-0.0927-0.10460.1460.0506-0.0722-0.1673-0.0550.4420.1650.10210.0031-0.09960.28980.12840.3387-14.535399.2989-34.2362
803.5595-3.7224-4.13027.05651.67817.0120.09240.0609-0.19620.3916-0.03770.6319-0.5209-0.0356-0.05470.1838-0.0391-0.13790.20080.13160.4405-23.6285103.6758-30.3062
811.3993-1.1368-0.47131.0640.11632.1323-0.0875-0.05550.24980.07840.1450.0027-0.4254-0.1993-0.05740.150.0523-0.16720.2282-0.02160.5922-104.9826-14.6116-12.8286
8247.54221.397-39.42469.8517-17.901532.8063-0.16191.5341.3995-0.21251.33630.74020.2931-1.658-1.17440.2762-0.0915-0.48541.56210.01440.8929-119.892-14.9254-27.0784
831.1855-0.2305-0.27661.1039-0.76343.4097-0.08150.30280.3044-0.1004-0.0773-0.061-0.11240.23730.15870.1906-0.036-0.18610.3108-0.00060.4212-96.973-14.9008-33.5102
849.2403-2.13725.60160.844-2.2556.0339-0.80980.6628-1.0437-0.07720.2334-0.16640.1982-0.52160.57630.6176-0.31520.13110.4451-0.41980.9087-79.52420.92-34.3705
858.69322.9662-0.06975.20262.34943.0313-0.52860.72330.863-0.58870.336-0.0311-0.35470.12440.19270.3302-0.0516-0.2110.32090.12270.453-97.9847-8.4766-41.3433
8611.06938.8444-7.574437.97131.56757.06190.54820.33320.4815-1.3350.4602-2.276-0.8323-0.1599-1.00840.4417-0.04190.0820.6868-0.0210.282-86.4821-4.2231-43.6224
874.4112-0.1396-2.40771.86990.43432.8386-0.1150.22160.4073-0.29130.03310.5042-0.0293-0.24640.08190.14190.0818-0.20650.26920.0130.4157-107.9223-15.9548-31.7354
881.4905-0.6919-1.12513.7948-2.42373.88650.16830.04040.2306-0.2389-0.16060.0077-0.015-0.1371-0.00770.1250.0196-0.16180.105-0.10250.4707-105.6327-15.8948-16.6716
893.91470.50820.841.1581-0.87382.7293-0.0161-0.20390.13130.2684-0.05280.2453-0.3656-0.47880.06890.22560.1278-0.10180.2231-0.10530.4831-113.4862-15.6382-6.9159
909.8616-1.1609-2.4923.8102-5.9311.2796-0.48790.1924-0.7660.88270.76830.5369-1.2678-1.6243-0.28040.25860.23830.20870.844-0.30161.2811-122.0568-20.7803-6.8205
910.1515-0.3603-0.07361.22710.68640.78490.01260.0283-0.03410.0379-0.08220.1507-0.0104-0.0240.06960.24590.02270.07330.1339-0.06390.189-61.6267-0.0458-26.1818
926.87961.1393-0.65690.3108-0.43661.09220.13850.19050.4435-0.00030.01410.148-0.0445-0.1642-0.15260.33570.11590.06950.2014-0.09140.2372-58.622513.5251-47.7556
932.37940.6805-1.3020.2352-0.23781.35090.0152-0.01720.3005-0.0282-0.02970.13840.01980.03330.01450.28280.05480.04630.1177-0.01310.1872-57.587510.9482-37.7124
940.0441-0.24760.38585.3102-7.444610.4830.05620.07190.16-0.2947-0.00290.20060.42580.1355-0.05330.25290.12260.08240.3730.30750.9163-45.27997.5779-57.5432
950.89090.0659-0.16740.4153-0.50340.63530.12480.0726-0.04460.1104-0.03610.0459-0.20860.0339-0.08880.35490.05310.08790.1266-0.02650.1712-52.337115.802-42.7104
961.8454-0.14591.0070.5643-0.23970.82340.0498-0.04510.2367-0.0563-0.03440.0512-0.14980.0452-0.01540.31140.06410.07240.1265-0.110.1988-58.646819.6587-27.0627
970.3676-0.1798-0.1090.19540.23180.3909-0.04090.01140.0338-0.0492-0.03710.03620.0001-0.01530.0780.25960.03520.05140.1136-0.07920.2199-61.84793.9736-22.6317
9812.5633-1.2564-10.93460.1390.774819.1737-0.22940.6222-0.63390.0083-0.0820.0771-0.0038-0.73750.31130.24940.04570.05550.1363-0.09460.2394-74.8517-11.4626-25.8529
990.6989-0.2927-0.70320.21620.31620.7129-0.0406-0.0923-0.098-0.0261-0.05790.06720.0350.07120.09850.23790.010.05890.1259-0.06650.2423-62.9714-7.7992-12.8082
1000.6490.7374-0.97872.9696-1.30721.54790.0392-0.16580.0874-0.07040.0030.2178-0.03560.1545-0.04230.23340.0050.06660.1781-0.14390.2056-72.8625-5.2021-7.7323
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A223 - 286
2X-RAY DIFFRACTION2A287 - 315
3X-RAY DIFFRACTION3A316 - 366
4X-RAY DIFFRACTION4A367 - 383
5X-RAY DIFFRACTION5A384 - 414
6X-RAY DIFFRACTION6A415 - 462
7X-RAY DIFFRACTION7A463 - 475
8X-RAY DIFFRACTION8A476 - 485
9X-RAY DIFFRACTION9A486 - 516
10X-RAY DIFFRACTION10A517 - 531
11X-RAY DIFFRACTION11B224 - 286
12X-RAY DIFFRACTION12B287 - 315
13X-RAY DIFFRACTION13B316 - 337
14X-RAY DIFFRACTION14B338 - 366
15X-RAY DIFFRACTION15B367 - 383
16X-RAY DIFFRACTION16B384 - 414
17X-RAY DIFFRACTION17B415 - 462
18X-RAY DIFFRACTION18B463 - 473
19X-RAY DIFFRACTION19B474 - 520
20X-RAY DIFFRACTION20B521 - 531
21X-RAY DIFFRACTION21C221 - 235
22X-RAY DIFFRACTION22C236 - 285
23X-RAY DIFFRACTION23C286 - 316
24X-RAY DIFFRACTION24C317 - 366
25X-RAY DIFFRACTION25C367 - 382
26X-RAY DIFFRACTION26C383 - 410
27X-RAY DIFFRACTION27C411 - 425
28X-RAY DIFFRACTION28C426 - 462
29X-RAY DIFFRACTION29C463 - 471
30X-RAY DIFFRACTION30C472 - 531
31X-RAY DIFFRACTION31D225 - 246
32X-RAY DIFFRACTION32D247 - 280
33X-RAY DIFFRACTION33D281 - 287
34X-RAY DIFFRACTION34D288 - 315
35X-RAY DIFFRACTION35D316 - 367
36X-RAY DIFFRACTION36D368 - 383
37X-RAY DIFFRACTION37D384 - 468
38X-RAY DIFFRACTION38D469 - 484
39X-RAY DIFFRACTION39D485 - 516
40X-RAY DIFFRACTION40D517 - 531
41X-RAY DIFFRACTION41E222 - 235
42X-RAY DIFFRACTION42E236 - 285
43X-RAY DIFFRACTION43E286 - 316
44X-RAY DIFFRACTION44E317 - 367
45X-RAY DIFFRACTION45E368 - 383
46X-RAY DIFFRACTION46E384 - 414
47X-RAY DIFFRACTION47E415 - 462
48X-RAY DIFFRACTION48E463 - 473
49X-RAY DIFFRACTION49E474 - 505
50X-RAY DIFFRACTION50E506 - 530
51X-RAY DIFFRACTION51F224 - 286
52X-RAY DIFFRACTION52F287 - 315
53X-RAY DIFFRACTION53F316 - 366
54X-RAY DIFFRACTION54F367 - 382
55X-RAY DIFFRACTION55F383 - 395
56X-RAY DIFFRACTION56F396 - 429
57X-RAY DIFFRACTION57F430 - 462
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