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

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Basic information

Entry
Database: PDB / ID: 3sld
TitleStructural characterization of a GII.4 2004 norovirus variant (TCH05) bound to A trisaccharide
ComponentsCapsid
KeywordsVIRAL PROTEIN / HBGA binding domain / 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: 2.679 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 1.2Oct 29, 2014Group: Structure summary
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 / 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 / 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 / _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)347,54718
Polymers343,31110
Non-polymers4,2368
Water12,737707
1
A: Capsid
C: Capsid
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,7214
Polymers68,6622
Non-polymers1,0592
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2910 Å2
ΔGint-17 kcal/mol
Surface area24620 Å2
MethodPISA
2
B: Capsid
E: Capsid
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,7214
Polymers68,6622
Non-polymers1,0592
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2930 Å2
ΔGint-18 kcal/mol
Surface area24430 Å2
MethodPISA
3
D: Capsid
F: Capsid
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,7214
Polymers68,6622
Non-polymers1,0592
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3310 Å2
ΔGint-13 kcal/mol
Surface area24770 Å2
MethodPISA
4
G: Capsid
J: Capsid
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,7214
Polymers68,6622
Non-polymers1,0592
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2970 Å2
ΔGint-17 kcal/mol
Surface area24210 Å2
MethodPISA
5
H: Capsid


Theoretical massNumber of molelcules
Total (without water)34,3311
Polymers34,3311
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
6
I: Capsid


Theoretical massNumber of molelcules
Total (without water)34,3311
Polymers34,3311
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)244.537, 341.456, 124.772
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
41D
51E
61F
71G
81J
12H
22I

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
111LYSLYSGLYGLYAA225 - 2705 - 50
211LYSLYSGLYGLYBB225 - 2705 - 50
311LYSLYSGLYGLYCC225 - 2705 - 50
411LYSLYSGLYGLYDD225 - 2705 - 50
511LYSLYSGLYGLYEE225 - 2705 - 50
611LYSLYSGLYGLYFF225 - 2705 - 50
711LYSLYSGLYGLYGG225 - 2705 - 50
811LYSLYSGLYGLYJJ225 - 2705 - 50
121LEULEUALAALAAA272 - 30452 - 84
221LEULEUALAALABB272 - 30452 - 84
321LEULEUALAALACC272 - 30452 - 84
421LEULEUALAALADD272 - 30452 - 84
521LEULEUALAALAEE272 - 30452 - 84
621LEULEUALAALAFF272 - 30452 - 84
721LEULEUALAALAGG272 - 30452 - 84
821LEULEUALAALAJJ272 - 30452 - 84
131GLNGLNARGARGAA306 - 41186 - 191
231GLNGLNARGARGBB306 - 41186 - 191
331GLNGLNARGARGCC306 - 41186 - 191
431GLNGLNARGARGDD306 - 41186 - 191
531GLNGLNARGARGEE306 - 41186 - 191
631GLNGLNARGARGFF306 - 41186 - 191
731GLNGLNARGARGGG306 - 41186 - 191
831GLNGLNARGARGJJ306 - 41186 - 191
141SERSERMETMETAA413 - 530193 - 310
241SERSERMETMETBB413 - 530193 - 310
341SERSERMETMETCC413 - 530193 - 310
441SERSERMETMETDD413 - 530193 - 310
541SERSERMETMETEE413 - 530193 - 310
641SERSERMETMETFF413 - 530193 - 310
741SERSERMETMETGG413 - 530193 - 310
841SERSERMETMETJJ413 - 530193 - 310
112SERSERPROPROHH222 - 2302 - 10
212SERSERPROPROII222 - 2302 - 10
122LEULEUPROPROHH232 - 24312 - 23
222LEULEUPROPROII232 - 24312 - 23
132THRTHRGLYGLYHH300 - 33280 - 112
232THRTHRGLYGLYII300 - 33280 - 112
142LEULEUASPASPHH334 - 341114 - 121
242LEULEUASPASPII334 - 341114 - 121
152ALAALATHRTHRHH349 - 369129 - 149
252ALAALATHRTHRII349 - 369129 - 149
162ALAALAALAALAHH419 - 421199 - 201
262ALAALAALAALAII419 - 421199 - 201
172LEULEUPROPROHH431 - 439211 - 219
272LEULEUPROPROII431 - 439211 - 219
182LEULEUTYRTYRHH449 - 496229 - 276
282LEULEUTYRTYRII449 - 496229 - 276
192ALAALAHISHISHH500 - 505280 - 285
292ALAALAHISHISII500 - 505280 - 285

NCS ensembles :
ID
1
2

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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)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose


Type: oligosaccharide / Mass: 529.490 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
LFucpa1-2[DGalpNAca1-3]DGalpb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,3,2/[a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5_2*NCC/3=O]/1-2-3/a2-b1_a3-c1WURCSPDB2Glycan 1.1.0
[][b-D-Galp]{[(2+1)][a-L-Fucp]{}[(3+1)][a-D-GalpNAc]{}}LINUCSPDB-CARE
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 707 / Source method: isolated from a natural source / Formula: H2O
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: 3.79 Å3/Da / Density % sol: 67.57 %
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: ALS / Beamline: 5.0.1 / Wavelength: 0.9774 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 19, 2010
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9774 Å / Relative weight: 1
ReflectionResolution: 2.67→50 Å / Num. all: 144302 / Num. obs: 143411 / % possible obs: 99.4 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 1 / Redundancy: 5.5 % / Rmerge(I) obs: 0.106 / Rsym value: 0.096 / Net I/σ(I): 12.68
Reflection shellResolution: 2.67→2.72 Å / Redundancy: 5.4 % / Rmerge(I) obs: 0.404 / Mean I/σ(I) obs: 2.35 / Rsym value: 0.377 / % possible all: 99.4

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Processing

Software
NameVersionClassification
HKL-2000data collection
PHASERphasing
REFMAC5.5.0066refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3SJP
Resolution: 2.679→41.655 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.903 / SU B: 19.903 / SU ML: 0.183 / Cross valid method: THROUGHOUT / ESU R: 0.404 / ESU R Free: 0.269 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.23029 7204 5 %RANDOM
Rwork0.18098 ---
obs0.18343 136204 98.13 %-
all-136204 --
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 37.117 Å2
Baniso -1Baniso -2Baniso -3
1--0.89 Å20 Å20 Å2
2---0.34 Å20 Å2
3---1.23 Å2
Refinement stepCycle: LAST / Resolution: 2.679→41.655 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms23612 0 288 707 24607
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.020.02224595
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.9861.96133689
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.36853029
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.74724.3071133
X-RAY DIFFRACTIONr_dihedral_angle_3_deg16.788153527
X-RAY DIFFRACTIONr_dihedral_angle_4_deg21.32315121
X-RAY DIFFRACTIONr_chiral_restr0.1250.23810
X-RAY DIFFRACTIONr_gen_planes_refined0.0090.02219145
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_it0.9361.515223
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it1.787224851
X-RAY DIFFRACTIONr_scbond_it2.67439372
X-RAY DIFFRACTIONr_scangle_it4.4374.58838
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
11A2320MEDIUM POSITIONAL0.320.5
12B2320MEDIUM POSITIONAL0.340.5
13C2320MEDIUM POSITIONAL0.290.5
14D2320MEDIUM POSITIONAL0.290.5
15E2320MEDIUM POSITIONAL0.30.5
16F2320MEDIUM POSITIONAL0.260.5
17G2320MEDIUM POSITIONAL0.260.5
18J2320MEDIUM POSITIONAL0.270.5
11A2320MEDIUM THERMAL1.642
12B2320MEDIUM THERMAL1.672
13C2320MEDIUM THERMAL1.362
14D2320MEDIUM THERMAL1.272
15E2320MEDIUM THERMAL1.22
16F2320MEDIUM THERMAL1.432
17G2320MEDIUM THERMAL1.422
18J2320MEDIUM THERMAL1.42
21H1164MEDIUM POSITIONAL0.260.5
21H1164MEDIUM THERMAL2.052
LS refinement shellResolution: 2.679→2.749 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.351 440 -
Rwork0.296 8358 -
obs--82.01 %
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)
10.30950.0852-0.10080.0241-0.02680.0357-0.00410.0092-0.0089-0.00440.0009-0.0018-0.00230.00450.00330.02830.0082-0.00140.02920.00710.002693.548859.9087-13.5367
23.54370.2063-1.02130.57030.10561.4363-0.0029-0.0627-0.07720.0993-0.09850.07270.00850.02470.10140.0362-0.01080.0260.0204-0.0050.025279.638853.1585-1.1606
30.3635-0.02080.02310.16390.06880.0318-0.0327-0.0672-0.02070.00680.02040.0280.00040.00270.01230.01390.0140.00170.01970.00640.0064101.588562.0531-11.2019
41.0248-0.628-0.33161.6785-0.29720.3010.0158-0.02470.1224-0.11020.0003-0.13240.03240.0136-0.01610.02580.0023-0.010.0009-0.00370.0323109.265876.9103-19.3001
51.5642-1.41110.19882.5401-1.3481.10450.07390.01310.22240.0642-0.0487-0.1369-0.11290.0432-0.02520.032-0.01570.01310.01060.00220.0355112.571173.336-27.1886
60.25850.3961-0.13891.0235-0.25180.07850.0054-0.0170.0098-0.02710.00370.04680.00280.0072-0.00910.0311-0.00140.00370.0237-0.02480.039545.562131.8916-8.1679
70.2071-0.3193-0.08822.2177-0.58060.4170.00570.00090.02960.0758-0.0096-0.053-0.01040.03750.00390.02140.00340.0230.019-0.00860.044555.055343.2922-11.2057
84.60980.19330.77841.63872.93176.8029-0.15440.27810.0415-0.17510.03420.1029-0.2089-0.20460.12020.0319-0.0334-0.01730.07030.01690.009954.771753.0556-16.6263
90.0402-0.0774-0.02320.776-0.11910.09880.0099-0.00080.0041-0.08560.02950.08630.0377-0.004-0.03940.0262-0.0036-0.01350.0262-0.0290.060440.806223.2774-10.6518
101.26771.211-0.69812.49980.87692.16680.0168-0.0562-0.02210.361-0.32050.23570.4243-0.28740.30360.1387-0.07040.03110.0604-0.05510.080135.33968.8442-0.2818
110.44450.1446-0.40710.43670.24230.73810.01970.03770.13410.02870.04010.11790.00310.0009-0.05980.01820.0163-0.00470.0219-0.00080.074278.274774.7929-22.3147
120.1845-0.38240.66131.1305-1.0213.2176-0.07510.00540.08180.1298-0.0258-0.1184-0.35090.1510.10090.0406-0.02410.00380.0428-0.07070.164685.458784.29271.8209
130.5533-0.77891.03591.3082-1.26922.1547-0.03430.07380.06830.0836-0.1226-0.0105-0.04190.16040.15690.0469-0.0020.02760.0524-0.03440.087384.250676.38630.2738
144.64860.18162.15411.0768-1.47473.3679-0.0293-0.3244-0.17250.14040.0755-0.0045-0.1267-0.254-0.04620.11440.02210.04350.0658-0.02130.063881.352980.19974.9171
150.48580.0085-0.06060.10090.02650.7021-0.00720.06260.1311-0.0092-0.00030.0825-0.0188-0.06340.00750.00240.0007-0.00960.01250.01530.099271.595573.0483-23.1047
161.3006-0.00470.14880.49390.18930.7773-0.05710.0724-0.0175-0.00810.01450.0362-0.0152-0.06870.04260.0148-0.01280.00270.0401-0.01650.0113113.61447.4745-55.9795
170.74210.89461.08771.08141.29331.8236-0.28040.20330.0388-0.32140.22020.0486-0.34010.18520.06020.1034-0.0754-0.01370.2582-0.03340.0116119.656244.3833-80.8641
180.24280.53350.44731.41320.76111.4487-0.0350.1149-0.0762-0.02440.0995-0.1374-0.0360.1899-0.06450.0193-0.06230.02990.2053-0.09550.0557121.69939.4323-76.2529
190.54940.2660.20430.20990.25720.3873-0.01650.0589-0.0571-0.0040.0323-0.0268-0.00480.0247-0.01590.0230.0004-0.00320.0219-0.01540.0122119.295546.3663-56.9542
200.68220.0677-0.09830.77280.87031.02530.0525-0.0187-0.00690.0707-0.09890.03650.0684-0.11230.04640.0095-0.01080.00310.0206-0.00830.0037112.809251.1002-40.5006
210.4245-0.0859-0.27151.0826-0.34710.3409-0.0283-0.04730.07020.07450.050.01720.0017-0.0061-0.02180.0158-0.00080.00970.0413-0.05510.081633.959545.38457.0229
220.25950.0185-0.08090.0118-0.08081.4632-0.00840.00030.1031-0.0162-0.00280.02620.0992-0.11440.01120.02490.0047-0.03390.0176-0.02720.110528.025846.1229-17.1263
231.56710.4119-0.16811.57711.4081.4541-0.07980.02960.1214-0.22590.08680.0381-0.1960.0754-0.0070.0446-0.0046-0.01840.0111-0.00490.020427.348850.6488-20.8423
240.2115-0.1101-0.03150.3019-0.09650.50510.0101-0.07560.09380.02950.04050.0655-0.03060.013-0.05060.00850.00020.01650.0314-0.03720.099434.542551.46986.1627
250.2162-0.0002-0.15761.0427-0.06181.3084-0.0835-0.15220.09260.1247-0.01550.0160.010.01380.0990.05750.0583-0.03150.1157-0.08040.070139.992147.271619.7765
261.22460.25480.8830.81010.37070.72320.0286-0.09820.0479-0.0409-0.07150.08830.0605-0.09390.04290.071-0.023-0.00820.0577-0.04350.044394.626937.3587-65.673
272.9392-0.70010.14250.20540.08310.45020.0413-0.2496-0.26120.06920.04850.00930.2861-0.1142-0.08980.1844-0.0626-0.06890.0692-0.01630.1695111.959222.1249-58.4475
284.95070.12470.88571.9693-1.19041.11550.45870.1675-0.6305-0.1724-0.0390.10970.33090.0244-0.41970.1663-0.0113-0.18330.021-0.01940.3358114.437917.7401-63.0773
291.22140.46540.73310.46050.5240.65320.046-0.0561-0.03370.0194-0.08560.05310.0361-0.0970.03950.0279-0.0280.00510.0657-0.0440.043693.273934.2075-69.7693
302.1251-0.29361.37261.60480.70794.7322-0.1406-0.09020.4447-0.0501-0.02180.14830.085-0.35050.16250.02880.0006-0.06610.0768-0.05620.195184.767946.6216-71.9253
311.17230.0778-0.00530.19770.07880.6866-0.06820.1083-0.1610.01230.0163-0.0241-0.01980.07470.0520.0498-0.03360.0380.0892-0.08270.10571.0585-13.7304-40.3415
320.28841.0054-0.49125.2939-0.45521.7208-0.00770.00290.03740.28960.1873-0.03810.2390.1171-0.17960.0610.0112-0.01270.1221-0.11160.107689.1223-1.4783-26.4062
330.47970.28660.23423.20180.58920.24340.0350.0918-0.09270.01940.0033-0.02120.020.1023-0.03830.0164-0.01850.02580.1479-0.08620.092386.2629-0.2584-32.3752
343.0894-4.4733-1.0966.55612.12418.9569-0.08590.01070.1650.06860.0602-0.2989-0.29290.08040.02570.0385-0.05590.03980.1154-0.10240.103788.87828.3969-28.9728
350.5108-0.2203-0.2440.58250.31170.22-0.06350.1736-0.2043-0.08290.026-0.0025-0.002-0.00720.03760.0459-0.01440.02660.1466-0.13040.125271.1394-16.2791-46.8472
360.54750.15520.2070.5179-0.26740.65520.04950.1171-0.0647-0.0812-0.0717-0.13430.10810.17050.02210.06160.0427-0.00120.07290.03380.108499.6586.9668-51.9868
371.388-3.5442-0.40949.14581.12770.19160.1761-0.00230.053-0.5083-0.1148-0.1866-0.0947-0.1037-0.06130.13210.04520.03070.15770.06160.0913111.800469.9744-64.9061
385.13680.3427-2.43373.11341.40462.0058-0.03170.0348-0.0004-0.26240.0777-0.2114-0.00490.0963-0.04610.23260.14130.08260.11320.06280.0869100.463685.2754-68.9334
390.41110.01430.36370.2660.41091.49480.00780.01670.0011-0.102-0.0179-0.1014-0.0490.17680.010.07810.02740.02910.06970.07920.1466102.696794.8619-45.2351
401.91320.6583-0.33357.6906-0.20113.0498-0.2194-0.04920.26850.28710.05410.7202-0.3071-0.07940.16520.08260.0131-0.03090.03730.02320.135198.4901104.3303-30.1005
410.49760.0655-0.07011.308-0.59091.8788-0.07610.00120.1988-0.07150.02830.0826-0.1278-0.20460.04780.08010.0024-0.09310.1327-0.0470.166115.7465-16.9529-17.6216
421.31770.5511-0.86711.2575-0.78722.4063-0.07190.16360.2558-0.21250.2157-0.24190.10250.4937-0.14380.2127-0.0613-0.04940.322-0.04810.236129.1827-13.3826-38.6806
431.76640.14930.68310.02180.05280.2676-0.18140.25720.3215-0.05090.06320.0405-0.05540.07960.11820.2247-0.0838-0.14840.25890.01670.201926.2386-6.6664-37.7568
445.9148-5.5271-2.726810.37329.20679.77220.2870.24040.3382-0.0995-0.1066-0.36160.06750.0212-0.18040.03560.0012-0.03180.0792-0.00510.182536.7745-6.5291-40.5723
450.9788-0.2392-0.49980.7794-0.01842.1839-0.04010.04370.08240.08870.08150.1843-0.1481-0.2873-0.04140.09470.0501-0.08350.1141-0.04180.223510.408-16.2884-15.9382
460.2657-0.1151-0.11740.90990.6120.73910.00440.0367-0.0464-0.03170.01070.0373-0.04750.0032-0.01510.0703-0.01170.02940.0191-0.02210.037660.10430.0174-26.0735
474.41650.7799-0.7350.1612-0.25370.9964-0.0140.1548-0.0308-0.01790.01580.0037-0.0477-0.0962-0.00180.18610.0089-0.00290.0681-0.04150.028763.450113.6281-47.8511
480.0326-0.0029-0.09430.1718-0.10380.55430.0564-0.00550.0216-0.07340.01150.0232-0.1010.0107-0.06790.1505-0.01910.0410.0073-0.00770.026868.068612.592-42.0338
490.1799-0.1041-0.1890.07340.14340.2930.02090.0365-0.0164-0.0312-0.0098-0.0042-0.0636-0.0148-0.01110.0662-0.00920.02470.0221-0.01980.022862.09977.2629-28.0138
501.10170.0501-0.53930.41860.30690.6769-0.0568-0.074-0.0597-0.0121-0.0090.00670.12010.06120.06580.07610.01730.03190.0176-0.00050.024456.3187-6.0343-11.9285
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A223 - 331
2X-RAY DIFFRACTION2A332 - 382
3X-RAY DIFFRACTION3A383 - 474
4X-RAY DIFFRACTION4A475 - 513
5X-RAY DIFFRACTION5A514 - 531
6X-RAY DIFFRACTION6B224 - 304
7X-RAY DIFFRACTION7B305 - 365
8X-RAY DIFFRACTION8B366 - 382
9X-RAY DIFFRACTION9B383 - 515
10X-RAY DIFFRACTION10B516 - 531
11X-RAY DIFFRACTION11C221 - 286
12X-RAY DIFFRACTION12C287 - 315
13X-RAY DIFFRACTION13C316 - 351
14X-RAY DIFFRACTION14C352 - 382
15X-RAY DIFFRACTION15C383 - 531
16X-RAY DIFFRACTION16D225 - 286
17X-RAY DIFFRACTION17D287 - 315
18X-RAY DIFFRACTION18D316 - 375
19X-RAY DIFFRACTION19D376 - 483
20X-RAY DIFFRACTION20D484 - 531
21X-RAY DIFFRACTION21E222 - 279
22X-RAY DIFFRACTION22E280 - 352
23X-RAY DIFFRACTION23E353 - 382
24X-RAY DIFFRACTION24E383 - 503
25X-RAY DIFFRACTION25E504 - 530
26X-RAY DIFFRACTION26F224 - 279
27X-RAY DIFFRACTION27F280 - 345
28X-RAY DIFFRACTION28F346 - 382
29X-RAY DIFFRACTION29F383 - 503
30X-RAY DIFFRACTION30F504 - 531
31X-RAY DIFFRACTION31G224 - 286
32X-RAY DIFFRACTION32G287 - 315
33X-RAY DIFFRACTION33G316 - 365
34X-RAY DIFFRACTION34G366 - 382
35X-RAY DIFFRACTION35G383 - 531
36X-RAY DIFFRACTION36H221 - 331
37X-RAY DIFFRACTION37H332 - 348
38X-RAY DIFFRACTION38H349 - 374
39X-RAY DIFFRACTION39H375 - 516
40X-RAY DIFFRACTION40H517 - 531
41X-RAY DIFFRACTION41I221 - 279
42X-RAY DIFFRACTION42I280 - 316
43X-RAY DIFFRACTION43I317 - 374
44X-RAY DIFFRACTION44I375 - 382
45X-RAY DIFFRACTION45I383 - 530
46X-RAY DIFFRACTION46J225 - 286
47X-RAY DIFFRACTION47J287 - 315
48X-RAY DIFFRACTION48J316 - 358
49X-RAY DIFFRACTION49J359 - 483
50X-RAY DIFFRACTION50J484 - 531

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