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- PDB-5yse: Crystal structure of beta-1,2-glucooligosaccharide binding protei... -

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Basic information

Entry
Database: PDB / ID: 5yse
TitleCrystal structure of beta-1,2-glucooligosaccharide binding protein in complex with sophorotetraose
ComponentsLin1841 protein
KeywordsSUGAR BINDING PROTEIN / solute-binding protein / protein-carbohydrate complex / beta-1 / 2-glucooligosaccharide / sophorooligosaccharide / alpha/beta domain
Function / homology
Function and homology information


maltose binding / maltose transport / maltodextrin transmembrane transport / ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing / metal ion binding
Similarity search - Function
Bacterial extracellular solute-binding protein / Bacterial extracellular solute-binding protein / Bacterial extracellular solute-binding protein / Periplasmic binding protein-like II / D-Maltodextrin-Binding Protein; domain 2 / Prokaryotic membrane lipoprotein lipid attachment site profile. / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Biological speciesListeria innocua serovar 6a
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.6 Å
AuthorsAbe, K. / Nakajima, M. / Taguchi, H. / Arakawa, T. / Fushinobu, S.
CitationJournal: J. Biol. Chem. / Year: 2018
Title: Structural and thermodynamic insights into beta-1,2-glucooligosaccharide capture by a solute-binding protein inListeria innocua.
Authors: Abe, K. / Sunagawa, N. / Terada, T. / Takahashi, Y. / Arakawa, T. / Igarashi, K. / Samejima, M. / Nakai, H. / Taguchi, H. / Nakajima, M. / Fushinobu, S.
History
DepositionNov 14, 2017Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0May 2, 2018Provider: repository / Type: Initial release
Revision 1.1Jun 20, 2018Group: Data collection / Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
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 / pdbx_struct_conn_angle / struct_asym / struct_conn / struct_conn_type / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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_type.id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Nov 22, 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: Lin1841 protein
B: Lin1841 protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)90,8768
Polymers89,1642
Non-polymers1,7126
Water11,385632
1
A: Lin1841 protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,6286
Polymers44,5821
Non-polymers1,0455
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1520 Å2
ΔGint16 kcal/mol
Surface area17110 Å2
MethodPISA
2
B: Lin1841 protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,2492
Polymers44,5821
Non-polymers6671
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1520 Å2
ΔGint16 kcal/mol
Surface area16920 Å2
MethodPISA
Unit cell
Length a, b, c (Å)36.014, 63.280, 87.451
Angle α, β, γ (deg.)89.99, 82.24, 86.08
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1010A9 - 393
2010B9 - 393

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Components

#1: Protein Lin1841 protein / beta-1 / 2-glucooligosaccharide binding protein


Mass: 44582.117 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Listeria innocua serovar 6a (strain ATCC BAA-680 / CLIP 11262) (bacteria)
Strain: ATCC BAA-680 / CLIP 11262 / Gene: lin1841 / Plasmid: pET30a / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q92AS8
#2: Polysaccharide beta-D-glucopyranose-(1-2)-beta-D-glucopyranose-(1-2)-beta-D-glucopyranose-(1-2)-alpha-D-glucopyranose


Type: oligosaccharide / Mass: 666.578 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpb1-2DGlcpb1-2DGlcpb1-2DGlcpa1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,4,3/[a2122h-1a_1-5][a2122h-1b_1-5]/1-2-2-2/a2-b1_b2-c1_c2-d1WURCSPDB2Glycan 1.1.0
[][a-D-Glcp]{[(2+1)][b-D-Glcp]{[(2+1)][b-D-Glcp]{[(2+1)][b-D-Glcp]{}}}}LINUCSPDB-CARE
#3: Chemical ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL


Mass: 118.174 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#4: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: Mg
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 632 / 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: 2.26 Å3/Da / Density % sol: 45.65 %
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5.3 / Details: 0.1M MES-NaOH, pH 5.3, 42% (v/v) MPD

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Photon Factory / Beamline: AR-NW12A / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 270 / Detector: CCD / Date: Nov 28, 2015
RadiationMonochromator: Numerical link type Si(111) double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.6→50 Å / Num. obs: 98051 / % possible obs: 96 % / Redundancy: 3.4 % / Rmerge(I) obs: 0.068 / Rpim(I) all: 0.043 / Net I/σ(I): 20.7
Reflection shellResolution: 1.6→1.63 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.737 / Mean I/σ(I) obs: 1.5 / Num. unique obs: 4453 / CC1/2: 0.617 / Rpim(I) all: 0.474 / % possible all: 87

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Processing

Software
NameVersionClassification
REFMAC5.8.0158refinement
HKL-2000data processing
MOLREPphasing
ARP/wARPmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5YSB
Resolution: 1.6→43.32 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.963 / Cross valid method: THROUGHOUT / ESU R: 0.085 / ESU R Free: 0.084 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.18763 4783 4.9 %RANDOM
Rwork0.1575 ---
obs0.15902 92359 96.38 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 46.917 Å2
Baniso -1Baniso -2Baniso -3
1-0 Å20 Å20 Å2
2--0 Å2-0.01 Å2
3---0 Å2
Refinement stepCycle: 1 / Resolution: 1.6→43.32 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6124 0 115 632 6871
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.020.026430
X-RAY DIFFRACTIONr_bond_other_d00.025825
X-RAY DIFFRACTIONr_angle_refined_deg1.8551.9748726
X-RAY DIFFRACTIONr_angle_other_deg3.626313649
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.9595780
X-RAY DIFFRACTIONr_dihedral_angle_2_deg38.46825.69290
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.559151102
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.8561514
X-RAY DIFFRACTIONr_chiral_restr0.1250.2952
X-RAY DIFFRACTIONr_gen_planes_refined0.0110.0217021
X-RAY DIFFRACTIONr_gen_planes_other0.0160.021233
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_it1.0071.4353105
X-RAY DIFFRACTIONr_mcbond_other1.0071.4363104
X-RAY DIFFRACTIONr_mcangle_it1.5022.1493881
X-RAY DIFFRACTIONr_mcangle_other1.5022.1493882
X-RAY DIFFRACTIONr_scbond_it1.6311.6423325
X-RAY DIFFRACTIONr_scbond_other1.6311.6433326
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other2.4512.3844843
X-RAY DIFFRACTIONr_long_range_B_refined5.38518.3717512
X-RAY DIFFRACTIONr_long_range_B_other5.38518.3787513
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Ens-ID: 1 / Number: 26248 / Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Rms dev position: 0.06 Å / Weight position: 0.05

Dom-IDAuth asym-ID
1A
2B
LS refinement shellResolution: 1.6→1.642 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.269 320 -
Rwork0.265 6762 -
obs--94.78 %
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)
10.75970.1348-0.24127.2841-0.41623.25450.02710.0165-0.1161-0.24290.07290.23420.1314-0.178-0.09990.0208-0.0344-0.00210.1218-0.03080.1866-9.621-19.017-3.65
20.18410.584-0.33156.75341.34742.03110.0206-0.0098-0.0196-0.0207-0.12830.4582-0.0943-0.02640.10770.0076-0.01640.0040.1081-0.03490.1931-10.218-15.2342.5
30.70960.47570.1193.04730.39150.8070.2416-0.1912-0.17730.7424-0.157-0.28060.16150.0056-0.08450.2264-0.0856-0.0670.12510.01550.1481-0.982-13.32411.269
47.2052-6.3357-1.997412.71460.996610.99280.2403-0.2612-0.3719-0.2885-0.0886-0.06790.24130.3095-0.15170.03240.0027-0.05610.0534-0.00250.172811.265-23.8612.711
55.43654.57313.5986.34282.31038.02280.0790.3092-0.5527-0.13790.1273-0.5340.40640.6168-0.20620.03830.03240.03290.123-0.04160.238511.499-14.936-5
60.6261-0.34090.28613.3196-1.01940.8217-0.0217-0.0132-0.05810.151-0.0058-0.2557-0.03040.02670.02750.0278-0.02760.01580.1305-0.04810.1723.258-1.348-3.026
74.0574-0.32733.7452.3557-1.4686.5528-0.07910.26860.1822-0.28580.0396-0.0108-0.03990.21850.03950.0579-0.04090.03680.1141-0.01910.15522.08421.218-12.316
81.2444-0.0270.52552.6349-0.70650.8213-0.0156-0.06050.1710.09490.01750.2048-0.0898-0.0474-0.00180.0357-0.02060.04530.1078-0.06810.1652-5.07617.966-1.823
91.44220.2361-0.20942.76150.28315.72250.0238-0.2389-0.09230.5111-0.1053-0.42050.30820.32570.08140.1155-0.033-0.05940.1585-0.03070.19112.7789.72111.91
101.7592-0.25090.88781.7006-0.06281.17340.0271-0.07820.17230.1977-0.0605-0.025-0.11470.00040.03330.0572-0.03460.03510.1261-0.07450.1467-0.57119.7286.043
114.20951.4022-2.28310.5432-1.39036.927-0.15290.1119-0.0855-0.04950.0332-0.01570.1323-0.26320.11970.0188-0.03070.02650.1267-0.06120.1931-15.43111.942-7.693
121.668-0.45130.20712.07290.2470.3564-0.00420.0924-0.03160.0092-0.00040.11950.0053-0.07060.00470.0157-0.03760.03420.1302-0.04660.1385-8.1856.369-9.8
133.39860.44791.8741.27080.04232.5868-0.01690.12580.0344-0.09740.0174-0.0644-0.04870.0221-0.00050.0286-0.02080.04210.1245-0.05090.15541.74112.078-10.236
140.47351.14390.08395.7466-0.89970.45450.1867-0.0623-0.16690.5154-0.1291-0.33490.01530.0199-0.05750.0966-0.044-0.030.1079-0.02130.17271.58-13.4445.429
150.96121.0279-0.84926.2109-4.31017.89560.07060.0414-0.31920.0586-0.0096-0.27470.1892-0.0547-0.06090.0333-0.0112-0.00430.0599-0.04130.20860.104-22.798-3.646
160.9497-0.1843-0.5913.0277-0.58210.616-0.03970.0946-0.0887-0.2598-0.0219-0.08810.09740.04650.06160.0508-0.01390.04730.1583-0.06850.12963.882-4.818-15.061
170.76620.3884-1.59342.9557-3.390711.9188-0.0007-0.0178-0.13170.144-0.1205-0.18870.06730.58950.12130.0221-0.0201-0.0060.1405-0.04260.15839.9761.408-1.041
181.217-0.05020.05661.33160.12541.0310.1042-0.18980.0730.3807-0.11010.0143-0.0055-0.11420.0060.1316-0.06980.02910.1533-0.07010.0693-0.30710.94515.633
194.5258-3.66551.81216.6617-7.20146.6742-0.0559-0.25850.1180.0780.1366-0.63580.1812-0.13-0.08060.1951-0.0838-0.03780.1269-0.01590.06867.5060.41424.187
2013.94180.66990.675510.5921-1.532611.7575-0.20810.2833-0.17290.7230.1737-0.0347-0.41610.73020.03450.1169-0.0418-0.08370.08470.03830.130210.422-8.94827.205
210.88421.16921.0287.15170.32434.5045-0.09310.0287-0.0616-0.82810.1672-0.1786-0.65250.3582-0.07420.3391-0.1080.08080.1182-0.0510.0752-5.6016.633-48.179
220.66160.82750.16082.06120.39813.94560.1733-0.14150.02370.15950.0392-0.0896-0.1570.159-0.21260.0624-0.06210.01980.1149-0.07290.0807-8.223-1.423-33.525
233.85181.3049-2.70867.5703-9.100519.05010.236-0.39310.63230.22270.15111.0505-1.2174-1.1105-0.38720.29150.14850.02050.2873-0.10610.4476-24.96910.261-35.732
244.38252.7453-2.166613.2905-1.58287.37130.1050.29870.3929-0.2828-0.03511.1269-0.8363-1.055-0.06990.12140.1289-0.06690.249-0.04970.2343-25.93.358-43.353
250.5731-0.0699-0.45614.49431.89562.97030.01650.00180.0352-0.1683-0.04860.31010.1852-0.26940.03220.1242-0.0541-0.02870.1568-0.02330.0958-17.775-12.906-45.334
262.6404-1.6141-6.2995.91582.859115.5549-0.11550.1082-0.1461-0.0864-0.16220.19640.6387-0.31940.27770.3545-0.1111-0.02570.0995-0.06360.0896-19.294-34.02-53.845
2710.8214-2.57841.06234.9105-0.12194.3024-0.29330.0021-0.098-0.23080.0533-0.00381.04750.00590.24010.5621-0.02530.03090.0249-0.02350.0541-14.617-37.088-49.548
285.5880.1177-3.89434.49687.867916.8707-0.1731-0.0582-1.04720.81090.518-0.59741.5511.067-0.34490.72730.2059-0.02140.2164-0.07510.3746-2.767-37.589-51.67
291.80160.5247-0.5992.05371.21454.8274-0.0065-0.12040.0090.3961-0.0920.11961.0955-0.23720.09860.4429-0.1279-0.00890.0755-0.01940.0418-17.997-25.809-33.026
302.77140.01090.48492.8543-0.7765.5347-0.18010.16720.0630.06260.1226-0.83010.83150.88970.05750.67710.119-0.04580.2587-0.08170.3502-3.32-29.542-48.654
310.15580.2217-0.23541.82971.1523.1364-0.02420.03050.0261-0.15230.05460.04510.2812-0.0857-0.03050.1718-0.0751-0.02090.1184-0.0260.0711-13.997-15.697-48.704
326.29352.66883.679312.66472.492711.62370.1371-0.17310.23760.5769-0.19250.3217-0.5933-0.12810.05540.358-0.01940.06320.0262-0.04490.0808-11.94214.358-38.397
333.62932.22262.88968.92094.852813.8392-0.03050.12010.3486-1.0403-0.04050.3481-0.877-0.13930.0710.28080.0913-0.03410.04740.00090.0472-175.867-50.937
342.0649-0.3293-1.70985.00312.14146.09180.09090.14460.183-1.0412-0.15220.4225-0.3401-0.77950.06120.27180.008-0.11930.1729-0.02910.0939-20.711-4.417-53.72
3512.47794.212616.143415.2474-4.890128.6534-0.8069-0.73420.09150.52750.68720.1307-1.7566-1.66970.11980.54870.1901-0.16980.5608-0.14550.3076-24.971-8.729-60.463
363.56970.0011.14874.6487-1.70566.8117-0.03950.1209-0.0262-0.58120.00420.33530.1028-0.40080.03520.2086-0.093-0.0710.1799-0.04330.0695-21.894-15.734-56.5
372.40481.40772.8323.82976.330716.94530.1671-0.2536-0.0211-0.033-0.39960.3630.0452-1.430.23250.0726-0.0577-0.00690.1871-0.02810.1089-23.253-14.376-39.364
380.5928-1.8786-0.74487.2081.8415.20360.0526-0.09070.13990.29490.1232-0.46931.05460.5016-0.17580.61290.0383-0.05340.2283-0.04030.145-7.733-22.143-30.122
3913.57630.1989-9.51143.4995-0.46336.9429-0.6783-0.2089-0.5871.12530.2053-0.25780.77710.16530.4731.19870.0775-0.14770.2363-0.00040.1965-10.1-33.541-26.376
401.2597-4.3122-1.011115.9644.94264.283-0.0482-0.08440.02670.26370.2850.16080.77590.0815-0.23670.3523-0.0669-0.11120.2083-0.03880.2595-14.559-14.699-17.417
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A35 - 58
2X-RAY DIFFRACTION2A59 - 77
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