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- PDB-4gez: Structure of a neuraminidase-like protein from A/bat/Guatemala/16... -

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Basic information

Entry
Database: PDB / ID: 4gez
TitleStructure of a neuraminidase-like protein from A/bat/Guatemala/164/2009
ComponentsNeuraminidase
KeywordsVIRAL PROTEIN / influenza virus / coat protein / neuraminidase-like protein
Function / homology
Function and homology information


exo-alpha-(2->3)-sialidase activity / exo-alpha-(2->6)-sialidase activity / exo-alpha-(2->8)-sialidase activity / exo-alpha-sialidase / carbohydrate metabolic process / host cell plasma membrane / virion membrane / membrane / metal ion binding / identical protein binding
Similarity search - Function
Glycoside hydrolase, family 34 / Neuraminidase / Neuraminidase - #10 / Sialidase superfamily / 6 Propeller / Neuraminidase / Mainly Beta
Similarity search - Domain/homology
alpha-L-fucopyranose / Neuraminidase
Similarity search - Component
Biological speciesInfluenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.5 Å
AuthorsYang, H. / Carney, P.J. / Donis, R.O. / Stevens, J.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2012
Title: Crystal structures of two subtype N10 neuraminidase-like proteins from bat influenza A viruses reveal a diverged putative active site.
Authors: Zhu, X. / Yang, H. / Guo, Z. / Yu, W. / Carney, P.J. / Li, Y. / Chen, L.M. / Paulson, J.C. / Donis, R.O. / Tong, S. / Stevens, J. / Wilson, I.A.
History
DepositionAug 2, 2012Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 26, 2012Provider: repository / Type: Initial release
Revision 1.1Oct 10, 2012Group: Database references
Revision 1.2Nov 28, 2012Group: Database references
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Database references / 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 / pdbx_unobs_or_zero_occ_atoms / pdbx_validate_close_contact / pdbx_validate_symm_contact / struct_asym / struct_conn / struct_ref_seq_dif / 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_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _pdbx_unobs_or_zero_occ_atoms.label_asym_id / _pdbx_validate_close_contact.auth_asym_id_1 / _pdbx_validate_close_contact.auth_seq_id_1 / _pdbx_validate_symm_contact.auth_asym_id_2 / _pdbx_validate_symm_contact.auth_seq_id_2 / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _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_ref_seq_dif.details
Description: Carbohydrate remediation / Provider: repository / Type: Remediation

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Neuraminidase
B: Neuraminidase
C: Neuraminidase
D: Neuraminidase
E: Neuraminidase
F: Neuraminidase
G: Neuraminidase
H: Neuraminidase
I: Neuraminidase
J: Neuraminidase
K: Neuraminidase
L: Neuraminidase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)509,21944
Polymers503,23312
Non-polymers5,98532
Water7,404411
1
A: Neuraminidase
B: Neuraminidase
C: Neuraminidase
D: Neuraminidase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)170,55518
Polymers167,7444
Non-polymers2,81114
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area14890 Å2
ΔGint-95 kcal/mol
Surface area51070 Å2
MethodPISA
2
E: Neuraminidase
F: Neuraminidase
G: Neuraminidase
H: Neuraminidase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)169,72814
Polymers167,7444
Non-polymers1,98310
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area14040 Å2
ΔGint-109 kcal/mol
Surface area50640 Å2
MethodPISA
3
I: Neuraminidase
J: Neuraminidase
K: Neuraminidase
L: Neuraminidase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)168,93612
Polymers167,7444
Non-polymers1,1918
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area13070 Å2
ΔGint-116 kcal/mol
Surface area51010 Å2
MethodPISA
Unit cell
Length a, b, c (Å)113.325, 113.331, 114.305
Angle α, β, γ (deg.)81.47, 81.55, 67.72
Int Tables number1
Space group name H-MP1

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Components

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein
Neuraminidase /


Mass: 41936.121 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Gene: NA / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: H6QM85

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Sugars , 4 types, 20 molecules

#2: Polysaccharide alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 367.349 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
LFucpa1-6DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,2,1/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2/a6-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#3: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta- ...2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 570.542 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4[LFucpb1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1b_1-5]/1-1-2/a4-b1_a6-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}[(6+1)][b-L-Fucp]{}}}LINUCSPDB-CARE
#5: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 14
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0
#6: Sugar ChemComp-FUC / alpha-L-fucopyranose / Fucose


Type: L-saccharide, alpha linking / Mass: 164.156 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Formula: C6H12O5
IdentifierTypeProgram
LFucpaCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
a-L-fucopyranoseCOMMON NAMEGMML 1.0
a-L-FucpIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
FucSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 2 types, 423 molecules

#4: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Ca
#7: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 411 / 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: 2.66 Å3/Da / Density % sol: 53.7 %
Crystal growTemperature: 293 K / Method: microbatch / pH: 6.5
Details: 0.8M ammonium acetate, 20% PEG 4600, 0.1M MES, pH 6.5, microbatch, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jun 25, 2011
RadiationMonochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.5→30 Å / Num. all: 178855 / Num. obs: 174667 / % possible obs: 97.7 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 2 % / Biso Wilson estimate: 50.87 Å2 / Rsym value: 0.099 / Net I/σ(I): 8.2
Reflection shellResolution: 2.5→2.59 Å / Redundancy: 1.8 % / Mean I/σ(I) obs: 2 / Num. unique all: 16487 / Rsym value: 0.42 / % possible all: 92.2

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Processing

Software
NameVersionClassification
HKL-2000data collection
PHASERphasing
PHENIX(phenix.refine: 1.8_1069)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.5→29.884 Å / SU ML: 0.31 / σ(F): 1.96 / Phase error: 29.74 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2616 8774 5.02 %random
Rwork0.2185 ---
obs0.2207 174643 97.22 %-
all-174667 --
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.5→29.884 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms34258 0 366 411 35035
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00435555
X-RAY DIFFRACTIONf_angle_d1.17148111
X-RAY DIFFRACTIONf_dihedral_angle_d16.12113098
X-RAY DIFFRACTIONf_chiral_restr0.075247
X-RAY DIFFRACTIONf_plane_restr0.0046196
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.5-2.52580.36792250.30934387X-RAY DIFFRACTION77
2.5258-2.55550.35692680.31125215X-RAY DIFFRACTION92
2.5555-2.58660.34472730.29945353X-RAY DIFFRACTION94
2.5866-2.61930.36062810.30895401X-RAY DIFFRACTION95
2.6193-2.65380.33513040.28735516X-RAY DIFFRACTION96
2.6538-2.69010.36222780.28765547X-RAY DIFFRACTION97
2.6901-2.72850.32862890.27545491X-RAY DIFFRACTION98
2.7285-2.76920.32212990.27565629X-RAY DIFFRACTION98
2.7692-2.81250.33313290.27375479X-RAY DIFFRACTION98
2.8125-2.85850.33692730.26435663X-RAY DIFFRACTION98
2.8585-2.90780.29372810.25535523X-RAY DIFFRACTION98
2.9078-2.96060.29922960.24935564X-RAY DIFFRACTION98
2.9606-3.01750.3053110.25325625X-RAY DIFFRACTION98
3.0175-3.0790.30252930.25175622X-RAY DIFFRACTION98
3.079-3.14590.28512940.24135625X-RAY DIFFRACTION98
3.1459-3.2190.28863160.22965512X-RAY DIFFRACTION98
3.219-3.29940.29423370.22855558X-RAY DIFFRACTION98
3.2994-3.38850.25342840.21465602X-RAY DIFFRACTION99
3.3885-3.48810.23613080.20945579X-RAY DIFFRACTION98
3.4881-3.60050.26433220.20715613X-RAY DIFFRACTION99
3.6005-3.72890.26962900.2085623X-RAY DIFFRACTION99
3.7289-3.87790.25062800.20265619X-RAY DIFFRACTION99
3.8779-4.0540.2632980.20075692X-RAY DIFFRACTION99
4.054-4.26720.23822670.18835625X-RAY DIFFRACTION99
4.2672-4.53370.21193130.18275637X-RAY DIFFRACTION99
4.5337-4.88230.20642760.17035630X-RAY DIFFRACTION99
4.8823-5.37110.22112970.18445649X-RAY DIFFRACTION99
5.3711-6.14250.24662950.21155645X-RAY DIFFRACTION99
6.1425-7.71670.25823130.22285647X-RAY DIFFRACTION99
7.7167-29.88630.23982840.22455598X-RAY DIFFRACTION98
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)
10.00580.0014-0.00190.01330.00420.036-0.0214-0.0516-0.02180.04630.00250.0299-0.03440.0022-0.03940.1041-0.0830.07580.1244-0.0370.10339.520550.1433-40.0425
20.00240.0052-0.00660.0196-0.01990.0182-0.03790.01620.0002-0.0241-0.0175-0.0252-0.03240.0381-0.03810.0247-0.11270.04440.08360.0080.081747.099150.7802-57.4678
30.0085-0.0011-0.00790.0062-0.00890.012-0.0110.0218-0.0323-0.0203-0.0134-0.02030.00410.0116-0.0235-0.0372-0.13320.08910.1232-0.0050.166632.711843.8441-54.7808
40.1013-0.02240.00620.02190.01010.02930.0129-0.08230.14630.0148-0.0110.0231-0.15960.00090.0056-0.20320.01370.01080.036-0.03810.150230.188661.5735-43.3242
50.0388-0.0434-0.04650.0540.05380.06520.00630.01520.0324-0.04810.0269-0.004-0.05710.02620.0601-0.0261-0.1076-0.01150.05640.12090.14637.547231.5899-63.0428
60.03690.0055-0.01580.0014-0.00160.01110.0413-0.00690.0248-0.02160.026-0.0122-0.00720.00060.06780.1076-0.17870.05610.0703-0.03330.113856.155629.4175-66.304
70.01410.00440.02030.00220.0020.02290.026-0.0274-0.0487-0.01790.0032-0.0390.0234-0.01380.07140.0849-0.10980.0280.04570.07180.147146.960717.0316-61.5695
80.00310.00550.01940.20750.02120.01080.04360.0643-0.047-0.2898-0.00960.0986-0.0121-0.08340.05560.0978-0.1831-0.0551-0.2844-0.02420.039634.348825.2008-76.5092
90.00960.00710.0090.01650.01650.01910.01730.002-0.04480.01220.01570.01470.029-0.00050.01580.0293-0.06580.03730.0448-0.04830.157357.803313.782-50.5859
100.01510.01330.010.02780.00180.0069-0.0059-0.0089-0.0090.00380.0071-0.0256-0.03240.0740.00940.0072-0.1120.06730.00430.06310.059766.445826.4877-45.53
110.00270.00420.0050.0060.00250.0080.0038-0.0292-0.02040.06830.02640.05390.0063-0.01220.00150.1393-0.03660.04760.08320.04430.231464.198316.6792-31.344
120.00690.02310.01090.05120.00060.01850.04040.0037-0.2839-0.02140.0441-0.04260.1523-0.01030.07910.0718-0.0459-0.0199-0.26310.01920.450767.94622.9712-47.8423
130.06050.0075-0.01540.0183-0.01220.0442-0.01-0.0834-0.06660.04210.01460.02740.0221-0.02050.01340.05640.0085-0.00420.13570.11090.152459.404732.5134-27.5392
140.00460.0097-0.00370.0132-0.00690.004-0.00920.01540.0179-0.0089-0.0073-0.0361-0.02430.0318-0.02360.0003-0.07370.05910.13820.01410.032361.383448.8097-37.3118
150.0313-0.01360.01310.0093-0.0070.0149-0.0121-0.0283-0.0430.00710.01940.02510.0152-0.04480.01780.0754-0.01490.02160.14670.02610.057948.442845.8485-28.253
160.0699-0.0432-0.05860.11990.01960.07260.0582-0.2132-0.04160.2671-0.0036-0.02790.01070.04090.12530.1654-0.0567-0.02540.25570.0467-0.042263.521839.5364-14.8511
170.04070.0073-0.00280.029-0.01650.0213-0.02980.05140.0441-0.03960.01870.0120.0088-0.0085-0.01430.0187-0.05020.01610.03510.08320.111475.716374.0882-75.778
180.0574-0.04750.01840.0403-0.02360.03980.038-0.0529-0.06520.01720.00690.02320.0161-0.05180.02630.0326-0.1140.0375-0.04690.00620.126175.271467.4757-60.9323
190.06670.0957-0.01580.2219-0.00160.0484-0.07130.00290.0687-0.11020.01810.1773-0.0438-0.1732-0.1317-0.0362-0.1515-0.0283-0.4850.0140.160471.388686.3786-70.3189
200.01460.0005-0.00830.00070.00130.0027-0.03-0.0217-0.01660.0093-0.0156-0.02010.00720.0048-0.0536-0.004-0.04540.04670.02360.00720.109693.539269.2012-52.6749
210.0060.0120.00560.0472-0.00470.0108-0.007-0.0214-0.04610.02050.00470.05590.0226-0.03860.00150.0205-0.10490.03860.14910.03680.111989.856353.4928-52.4731
220.4562-0.12380.08910.10230.00740.0762-0.0411-0.4078-0.01840.2140.1053-0.0723-0.0512-0.10950.1009-0.4086-0.010.10310.1566-0.0190.0297101.720267.3299-41.3648
230.0231-0.02070.01880.0226-0.01840.01990.00920.0385-0.0132-0.04650.0186-0.0894-0.04520.06510.04180.0011-0.06270.01730.13320.04360.2295102.376643.6398-64.898
240.01470.00940.01610.04950.03140.02660.0141-0.0086-0.00690.0142-0.00910.00640.0274-0.02960.08580.03-0.09560.12430.0917-0.04320.093687.319140.2387-69.9011
250.0580.00590.00070.0012-0.00130.0356-0.01320.06490.0148-0.0299-0.0189-0.0126-0.01240.0724-0.02770.0632-0.01710.05860.2785-0.00810.321597.385138.5201-84.1248
260.2068-0.0860.04180.0387-0.03670.04830.0670.1979-0.3905-0.038-0.0324-0.21120.18980.1485-0.0281-0.1710.2222-0.00110.0691-0.1750.6404108.558830.0425-67.5058
270.0613-0.0210.01290.0617-0.01110.1517-0.00490.0554-0.0277-0.08290.0049-0.0641-0.03150.0776-0.07110.1203-0.03050.10820.1178-0.08980.174484.595148.7962-88.0957
280.01740.00040.00920.010.01390.0292-0.0004-0.0116-0.02490.0054-0.0159-0.0030.02950.00480.01810.077-0.10270.05010.01820.00780.08772.845254.5286-78.4265
290.02450.0201-0.02480.03150.00040.05340.0190.00830.0256-0.02970.0452-0.0258-0.05610.00140.05270.2518-0.05080.03310.13220.02380.183375.045766.7443-90.5238
300.1451-0.0238-0.04470.1411-0.01550.0458-0.0210.3183-0.0203-0.29740.054-0.0496-0.11110.07860.06670.3409-0.09360.04750.3645-0.06470.083676.643447.6145-100.7705
310.0113-0.0103-0.00220.01530.0010.0048-0.02540.0608-0.0183-0.03210.0470.05410.0132-0.069700.81330.12940.0390.55340.05050.566227.718680.05962.9533
320.0049-0.00350.00250.005-0.00150.0013-0.0190.0283-0.0066-0.02990.03540.0278-0.0242-0.03460.00010.5085-0.01830.02970.52590.09620.42437.959678.5289-13.0842
330.00820.011-0.0070.0177-0.0050.0123-0.0251-0.00690.04270.03970.02240.0121-0.0703-0.07610.00010.72360.25050.08980.50040.04340.50945.207479.7211.6716
340.0497-0.0186-0.01990.08320.00430.0318-0.0278-0.00660.11630.08920.24160.197-0.0521-0.31580.01390.76690.16080.14730.6240.16560.438530.029465.40575.9497
350.0099-0.00120.00730.00550.00220.0069-0.02420.0590.0226-0.00160.0699-0.02460.0294-0.0271-00.64660.12020.00190.61980.04540.601853.891690.0234-5.4833
360.0063-0.00060.00330.0057-0.00090.0021-0.0061-0.02180.00410.0035-0.00430.00370.0467-0.017-0.00020.58910.0097-0.00360.5171-0.0530.519649.157499.0805-20.7367
370.0116-0.0040.00940.0151-0.00480.0070.0193-0.0280.08730.04360.0397-0.0502-0.04520.04710.00050.87690.1023-0.0920.73860.0030.868154.5357108.0325-8.211
380.0593-0.01610.02290.0282-0.00160.0131-0.1493-0.12180.21650.1410.0126-0.1973-0.17880.1942-0.00010.65120.1167-0.1120.71050.09990.939269.038192.5616-8.0315
390.01830.0025-0.01020.0189-0.00910.00660.00740.07970.0258-0.06750.0521-0.03770.0752-0.023800.71480.1047-0.06860.6463-0.05890.725142.6028117.2314-10.7424
400.0041-0.00590.00180.0080.00140.0036-0.05340.0485-0.01370.01560.0108-0.03960.03030.00990.00010.53830.1241-0.03490.4911-0.03610.519227.5876111.4597-20.5564
410.00750.0088-0.00480.0156-0.01310.0108-0.0414-0.06340.02650.08170.0062-0.0004-0.00150.024100.83870.229-0.15340.6918-0.0920.720825.3425118.7222-6.1258
420.04650.00730.00980.0450.01650.0741-0.0432-0.040.22560.00460.0454-0.2228-0.26570.222-0.00190.97150.1517-0.25920.5831-0.1441.413839.8788131.7885-14.6337
430.00690.0002-0.00640.0065-0.00340.017-0.0254-0.0590.03210.06920.02820.0095-0.1022-0.0423-0.00010.77710.190.05550.58130.03570.650315.8417106.7354-1.9354
440.0079-0.00070.00040.0099-0.00840.0064-0.0143-0.03330.00140.05650.0138-0.0001-0.0350.0061-0.00010.60840.0580.07510.55740.09980.479216.379390.8954-12.7778
450.090.03770.07490.02510.03920.1033-0.1986-0.423-0.07540.38780.15030.25020.0911-0.3063-0.00941.02230.38230.25590.8180.18940.83054.0458101.7871.09
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN A AND RESID 77:121
2X-RAY DIFFRACTION2CHAIN A AND RESID 122:146
3X-RAY DIFFRACTION3CHAIN A AND RESID 147:207
4X-RAY DIFFRACTION4CHAIN A AND RESID 208:441
5X-RAY DIFFRACTION5CHAIN B AND RESID 77:121
6X-RAY DIFFRACTION6CHAIN B AND RESID 122:146
7X-RAY DIFFRACTION7CHAIN B AND RESID 147:207
8X-RAY DIFFRACTION8CHAIN B AND RESID 208:441
9X-RAY DIFFRACTION9CHAIN C AND RESID 77:121
10X-RAY DIFFRACTION10CHAIN C AND RESID 122:162
11X-RAY DIFFRACTION11CHAIN C AND RESID 163:207
12X-RAY DIFFRACTION12CHAIN C AND RESID 208:441
13X-RAY DIFFRACTION13CHAIN D AND RESID 77:121
14X-RAY DIFFRACTION14CHAIN D AND RESID 122:146
15X-RAY DIFFRACTION15CHAIN D AND RESID 147:207
16X-RAY DIFFRACTION16CHAIN D AND RESID 208:441
17X-RAY DIFFRACTION17CHAIN E AND RESID 77:121
18X-RAY DIFFRACTION18CHAIN E AND RESID 122:162
19X-RAY DIFFRACTION19CHAIN E AND RESID 163:441
20X-RAY DIFFRACTION20CHAIN F AND RESID 77:121
21X-RAY DIFFRACTION21CHAIN F AND RESID 122:162
22X-RAY DIFFRACTION22CHAIN F AND RESID 163:441
23X-RAY DIFFRACTION23CHAIN G AND RESID 77:121
24X-RAY DIFFRACTION24CHAIN G AND RESID 122:162
25X-RAY DIFFRACTION25CHAIN G AND RESID 163:207
26X-RAY DIFFRACTION26CHAIN G AND RESID 208:441
27X-RAY DIFFRACTION27CHAIN H AND RESID 77:121
28X-RAY DIFFRACTION28CHAIN H AND RESID 122:162
29X-RAY DIFFRACTION29CHAIN H AND RESID 163:207
30X-RAY DIFFRACTION30CHAIN H AND RESID 208:441
31X-RAY DIFFRACTION31CHAIN I AND RESID 77:121
32X-RAY DIFFRACTION32CHAIN I AND RESID 122:146
33X-RAY DIFFRACTION33CHAIN I AND RESID 147:207
34X-RAY DIFFRACTION34CHAIN I AND RESID 208:441
35X-RAY DIFFRACTION35CHAIN J AND RESID 79:121
36X-RAY DIFFRACTION36CHAIN J AND RESID 122:146
37X-RAY DIFFRACTION37CHAIN J AND RESID 147:207
38X-RAY DIFFRACTION38CHAIN J AND RESID 208:441
39X-RAY DIFFRACTION39CHAIN K AND RESID 78:121
40X-RAY DIFFRACTION40CHAIN K AND RESID 122:146
41X-RAY DIFFRACTION41CHAIN K AND RESID 147:207
42X-RAY DIFFRACTION42CHAIN K AND RESID 208:441
43X-RAY DIFFRACTION43CHAIN L AND RESID 77:121
44X-RAY DIFFRACTION44CHAIN L AND RESID 122:146
45X-RAY DIFFRACTION45CHAIN L AND RESID 147:441

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